Publicaciones

  1. Montero-Campillo, MM, Mó, O, Alkorta, I, Elguero, J, Yáñez, M. Disrupting bonding in azoles through beryllium bonds: Unexpected coordination patterns and acidity enhancement. J Chem Phys. 2022;156 (19):194303. doi: 10.1063/5.0089716. PubMed PMID:35597641 .
  2. Alkorta, I, Legon, A. Nucleophilicity of the boron atom in compounds R-B, (R = F, Cl, Br, I, CN, NC, CH3, SiH3, CF3, H): a new look at the inductive effects of the group R. Phys Chem Chem Phys. 2022; :. doi: 10.1039/d2cp01565j. PubMed PMID:35593316 .
  3. Martí-Marí, O, Martínez-Gualda, B, Fernández-Barahona, I, Mills, A, Abdelnabi, R, Noppen, S et al.. Organotropic dendrons with high potency as HIV-1, HIV-2 and EV-A71 cell entry inhibitors. Eur J Med Chem. 2022;237 :114414. doi: 10.1016/j.ejmech.2022.114414. PubMed PMID:35512567 .
  4. Calvillo-Robledo, A, Cervantes-Villagrana, RD, Morales, P, Marichal-Cancino, BA. The oncogenic lysophosphatidylinositol (LPI)/GPR55 signaling. Life Sci. 2022;301 :120596. doi: 10.1016/j.lfs.2022.120596. PubMed PMID:35500681 .
  5. García, MM, Molina-Álvarez, M, Rodríguez-Rivera, C, Paniagua, N, Quesada, E, Uranga, JA et al.. Antinociceptive and modulatory effect of pathoplastic changes in spinal glia of a TLR4/CD14 blocking molecule in two models of pain in rat. Biomed Pharmacother. 2022;150 :112986. doi: 10.1016/j.biopha.2022.112986. PubMed PMID:35462333 .
  6. Was, H, Borkowska, A, Bagues, A, Tu, L, Liu, JYH, Lu, Z et al.. Mechanisms of Chemotherapy-Induced Neurotoxicity. Front Pharmacol. 2022;13 :750507. doi: 10.3389/fphar.2022.750507. PubMed PMID:35418856 PubMed Central PMC8996259.
  7. Alkorta, I, Claramunt, RM, Elguero, J, Gutiérrez-Puebla, E, Monge, MÁ, Reviriego, F et al.. Study of the Addition Mechanism of 1H-Indazole and Its 4-, 5-, 6-, and 7-Nitro Derivatives to Formaldehyde in Aqueous Hydrochloric Acid Solutions. J Org Chem. 2022;87 (9):5866-5881. doi: 10.1021/acs.joc.2c00154. PubMed PMID:35405072 PubMed Central PMC9087356.
  8. Yáñez, M, Ortíz-Chi, F, Merino, G, Alkorta, I. Dismantlement of ammonia upon interaction with Ben (n ≤ 10) clusters. J Comput Chem. 2022; :. doi: 10.1002/jcc.26843. PubMed PMID:35297069 .
  9. Sanz-Gómez, M, Aledavood, E, Beroiz-Salaverri, M, Lagartera, L, Vega-Martín, E, Gil-Ortega, M et al.. Novel indolic AMPK modulators induce vasodilatation through activation of the AMPK-eNOS-NO pathway. Sci Rep. 2022;12 (1):4225. doi: 10.1038/s41598-022-07077-8. PubMed PMID:35273216 PubMed Central PMC8913687.
  10. Martín-Escura, C, Medina-Peris, A, Spear, LA, de la Torre Martínez, R, Olivos-Oré, LA, Barahona, MV et al.. β-Lactam TRPM8 Antagonist RGM8-51 Displays Antinociceptive Activity in Different Animal Models. Int J Mol Sci. 2022;23 (5):. doi: 10.3390/ijms23052692. PubMed PMID:35269831 PubMed Central PMC8910920.
  11. Alkorta, I, Legon, A. A reduced electrophilicity for simple Lewis acids A involved in non-covalent interactions with Lewis bases B. Phys Chem Chem Phys. 2022;24 (11):6856-6865. doi: 10.1039/d2cp00779g. PubMed PMID:35253037 .
  12. Grzelak, J, Gázquez, J, Grayston, A, Teles, M, Herranz, F, Roher, N et al.. Magnetic Mesoporous Silica Nanorods Loaded with Ceria and Functionalized with Fluorophores for Multimodal Imaging. ACS Appl Nano Mater. 2022;5 (2):2113-2125. doi: 10.1021/acsanm.1c03837. PubMed PMID:35252779 PubMed Central PMC8886853.
  13. Herrera-Arozamena, C, Estrada-Valencia, M, López-Caballero, P, Pérez, C, Morales-García, JA, Pérez-Castillo, A et al.. Resveratrol-Based MTDLs to Stimulate Defensive and Regenerative Pathways and Block Early Events in Neurodegenerative Cascades. J Med Chem. 2022;65 (6):4727-4751. doi: 10.1021/acs.jmedchem.1c01883. PubMed PMID:35245051 PubMed Central PMC8958504.
  14. Martín-Fernández, C, Alkorta, I, Montero-Campillo, MM, Elguero, J. Stand up for Electrostatics: The Disiloxane Case. Chemphyschem. 2022;23 (9):e202200088. doi: 10.1002/cphc.202200088. PubMed PMID:35235247 .
  15. Socuéllamos, PG, Olivos-Oré, LA, Barahona, MV, Cercós, P, Pérez Pascual, M, Arribas-Blázquez, M et al.. IQM-PC332, a Novel DREAM Ligand with Antinociceptive Effect on Peripheral Nerve Injury-Induced Pain. Int J Mol Sci. 2022;23 (4):. doi: 10.3390/ijms23042142. PubMed PMID:35216258 PubMed Central PMC8876042.
  16. Duarte, P, Michalska, P, Crisman, E, Cuadrado, A, León, R. Novel Series of Dual NRF2 Inducers and Selective MAO-B Inhibitors for the Treatment of Parkinson's Disease. Antioxidants (Basel). 2022;11 (2):. doi: 10.3390/antiox11020247. PubMed PMID:35204129 PubMed Central PMC8868346.
  17. Szymaszkiewicz, A, López-Gómez, L, Zielińska, M, Abalo, R. Nutraceuticals and peripheral glial cells: a possible link?. J Integr Neurosci. 2022;21 (1):1. doi: 10.31083/j.jin2101001. PubMed PMID:35164437 .
  18. Pérez-Pérez, MJ, Saiz, JC, Priego, EM, Martín-Acebes, MA. Antivirals against (Re)emerging Flaviviruses: Should We Target the Virus or the Host?. ACS Med Chem Lett. 2022;13 (1):5-10. doi: 10.1021/acsmedchemlett.1c00617. PubMed PMID:35059112 PubMed Central PMC8762743.
  19. Cores, Á, Michalska, P, Pérez, JM, Crisman, E, Gómez, C, Villacampa, M et al.. Enantioselective Synthesis and Pharmacological Evaluation of Aza-CGP37157-Lipoic Acid Hybrids for the Treatment of Alzheimer's Disease. Antioxidants (Basel). 2022;11 (1):. doi: 10.3390/antiox11010112. PubMed PMID:35052616 PubMed Central PMC8772772.
  20. Bagues, A, López-Tofiño, Y, Llorente-Berzal, Á, Abalo, R. Cannabinoid drugs against chemotherapy-induced adverse effects: focus on nausea/vomiting, peripheral neuropathy and chemofog in animal models. Behav Pharmacol. 2022;33 (2&3):105-129. doi: 10.1097/FBP.0000000000000667. PubMed PMID:35045012 .
  21. Fueyo-González, F, Espinar-Barranco, L, Herranz, R, Alkorta, I, Crovetto, L, Fribourg, M et al.. Self-Assembled Lanthanide Antenna Glutathione Sensor for the Study of Immune Cells. ACS Sens. 2022;7 (1):322-330. doi: 10.1021/acssensors.1c02439. PubMed PMID:35034437 PubMed Central PMC8805117.
  22. Alkorta, I, Benito, MT, Elguero, J, Doyagüez, EG, Patterson, MR, Jimeno, ML et al.. The use of DOSY experiments to determine the solution structures of coinage metal pyrazolates: The case of {[3,5-(CF3 )2 Pz]Ag}3. Magn Reson Chem. 2022;60 (4):442-451. doi: 10.1002/mrc.5242. PubMed PMID:34935188 .
  23. Mercado, E, Paniagua, N, Sánchez-Robles, EM, Girón, R, Alvarez de la Rosa, D, Giraldez, T et al.. SGK1.1 isoform is involved in nociceptive modulation, offering a protective effect against noxious cold stimulus in a sexually dimorphic manner. Pharmacol Biochem Behav. 2022;212 :173302. doi: 10.1016/j.pbb.2021.173302. PubMed PMID:34838531 .
  24. Quaglio, D, Zhdanovskaya, N, Tobajas, G, Cuartas, V, Balducci, S, Christodoulou, MS et al.. Chalcones and Chalcone-mimetic Derivatives as Notch Inhibitors in a Model of T-cell Acute Lymphoblastic Leukemia. ACS Med Chem Lett. 2019;10 (4):639-643. doi: 10.1021/acsmedchemlett.8b00608. PubMed PMID:30996810 PubMed Central PMC6466818.
Search PubMed
  1. Carregal-Romero, S, Groult, H, Cañadas, O, A-Gonzalez, N, Lechuga-Vieco, AV, García-Fojeda, B et al.. Delayed alveolar clearance of nanoparticles through control of coating composition and interaction with lung surfactant protein A. Mater Sci Eng C Mater Biol Appl. 2021; :112551. doi: 10.1016/j.msec.2021.112551. PubMed PMID:35513950 .
  2. Pérez-Pérez, MJ, Saiz, JC, Priego, EM, Martín-Acebes, MA. Antivirals against (Re)emerging Flaviviruses: Should We Target the Virus or the Host?. ACS Med Chem Lett. 2022;13 (1):5-10. doi: 10.1021/acsmedchemlett.1c00617. PubMed PMID:35059112 PubMed Central PMC8762743.
  3. Cores, Á, Carmona-Zafra, N, Martín-Cámara, O, Sánchez, JD, Duarte, P, Villacampa, M et al.. Curcumin-Piperlongumine Hybrids with a Multitarget Profile Elicit Neuroprotection in In Vitro Models of Oxidative Stress and Hyperphosphorylation. Antioxidants (Basel). 2021;11 (1):. doi: 10.3390/antiox11010028. PubMed PMID:35052532 PubMed Central PMC8773050.
  4. Macario, A, Blanco, S, Alkorta, I, López, JC. Perfluorination of Aromatic Compounds Reinforce Their van der Waals Interactions with Rare Gases: The Rotational Spectrum of Pentafluoropyridine-Ne. Molecules. 2021;27 (1):. doi: 10.3390/molecules27010017. PubMed PMID:35011244 PubMed Central PMC8746256.
  5. Burgaz, S, García, C, Gonzalo-Consuegra, C, Gómez-Almería, M, Ruiz-Pino, F, Unciti, JD et al.. Preclinical Investigation in Neuroprotective Effects of the GPR55 Ligand VCE-006.1 in Experimental Models of Parkinson's Disease and Amyotrophic Lateral Sclerosis. Molecules. 2021;26 (24):. doi: 10.3390/molecules26247643. PubMed PMID:34946726 PubMed Central PMC8708356.
  6. Boullon, L, Abalo, R, Llorente-Berzal, Á. Cannabinoid Drugs-Related Neuroprotection as a Potential Therapeutic Tool Against Chemotherapy-Induced Cognitive Impairment. Front Pharmacol. 2021;12 :734613. doi: 10.3389/fphar.2021.734613. PubMed PMID:34867342 PubMed Central PMC8632779.
  7. Mercado, E, Paniagua, N, Sánchez-Robles, EM, Girón, R, Alvarez de la Rosa, D, Giraldez, T et al.. SGK1.1 isoform is involved in nociceptive modulation, offering a protective effect against noxious cold stimulus in a sexually dimorphic manner. Pharmacol Biochem Behav. 2022;212 :173302. doi: 10.1016/j.pbb.2021.173302. PubMed PMID:34838531 .
  8. Gargantilla, M, López-Fernández, J, Camarasa, MJ, Persoons, L, Daelemans, D, Priego, EM et al.. Inhibition of XPO-1 Mediated Nuclear Export through the Michael-Acceptor Character of Chalcones. Pharmaceuticals (Basel). 2021;14 (11):. doi: 10.3390/ph14111131. PubMed PMID:34832913 PubMed Central PMC8621101.
  9. Sánchez-Robles, EM, Girón, R, Paniagua, N, Rodríguez-Rivera, C, Pascual, D, Goicoechea, C et al.. Monoclonal Antibodies for Chronic Pain Treatment: Present and Future. Int J Mol Sci. 2021;22 (19):. doi: 10.3390/ijms221910325. PubMed PMID:34638667 PubMed Central PMC8508878.
  10. Pellico, J, Fernández-Barahona, I, Ruiz-Cabello, J, Gutiérrez, L, Muñoz-Hernando, M, Sánchez-Guisado, MJ et al.. HAP-Multitag, a PET and Positive MRI Contrast Nanotracer for the Longitudinal Characterization of Vascular Calcifications in Atherosclerosis. ACS Appl Mater Interfaces. 2021;13 (38):45279-45290. doi: 10.1021/acsami.1c13417. PubMed PMID:34529427 PubMed Central PMC8485330.
  11. Díez-Villares, S, Pellico, J, Gómez-Lado, N, Grijalvo, S, Alijas, S, Eritja, R et al.. Biodistribution of 68/67Ga-Radiolabeled Sphingolipid Nanoemulsions by PET and SPECT Imaging. Int J Nanomedicine. 2021;16 :5923-5935. doi: 10.2147/IJN.S316767. PubMed PMID:34475757 PubMed Central PMC8405882.
  12. Ferreira-Gomes, J, Garcia, MM, Nascimento, D, Almeida, L, Quesada, E, Castro-Lopes, JM et al.. TLR4 Antagonism Reduces Movement-Induced Nociception and ATF-3 Expression in Experimental Osteoarthritis. J Pain Res. 2021;14 :2615-2627. doi: 10.2147/JPR.S317877. PubMed PMID:34466029 PubMed Central PMC8403032.
  13. Tovar, R, Gavito, AL, Vargas, A, Soverchia, L, Hernandez-Folgado, L, Jagerovic, N et al.. Palmitoleoylethanolamide Is an Efficient Anti-Obesity Endogenous Compound: Comparison with Oleylethanolamide in Diet-Induced Obesity. Nutrients. 2021;13 (8):. doi: 10.3390/nu13082589. PubMed PMID:34444748 PubMed Central PMC8400335.
  14. Benavente, JL, Siliqi, D, Infantes, L, Lagartera, L, Mills, A, Gago, F et al.. The structure and flexibility analysis of the Arabidopsis synaptotagmin 1 reveal the basis of its regulation at membrane contact sites. Life Sci Alliance. 2021;4 (10):. doi: 10.26508/lsa.202101152. PubMed PMID:34408000 PubMed Central PMC8380656.
  15. Butrón, D, Zamora-Carreras, H, Devesa, I, Treviño, MA, Abian, O, Velázquez-Campoy, A et al.. DD04107-Derived neuronal exocytosis inhibitor peptides: Evidences for synaptotagmin-1 as a putative target. Bioorg Chem. 2021;115 :105231. doi: 10.1016/j.bioorg.2021.105231. PubMed PMID:34388485 .
  16. Bagues, A, Lopez-Tofiño, Y, Galvez-Robleño, C, Abalo, R. Effects of two different acute and subchronic stressors on gastrointestinal transit in the rat: A radiographic analysis. Neurogastroenterol Motil. 2021;33 (11):e14232. doi: 10.1111/nmo.14232. PubMed PMID:34378822 .
  17. Ferrer, M, Alkorta, I, Elguero, J, Oliva-Enrich, JM. Sequestration of Carbon Dioxide with Frustrated Lewis Pairs Based on N-Heterocycles with Silane/Germane Groups. J Phys Chem A. 2021;125 (32):6976-6984. doi: 10.1021/acs.jpca.1c04787. PubMed PMID:34375528 PubMed Central PMC8389994.
  18. Revuelto, A, López-Martín, I, de Lucio, H, García-Soriano, JC, Zanda, N, de Castro, S et al.. Small Molecule-Peptide Conjugates as Dimerization Inhibitors of Leishmania infantum Trypanothione Disulfide Reductase. Pharmaceuticals (Basel). 2021;14 (7):. doi: 10.3390/ph14070689. PubMed PMID:34358115 PubMed Central PMC8308777.
  19. Iribarren, I, Sánchez-Sanz, G, Elguero, J, Alkorta, I, Trujillo, C. Reactivity of Coinage Metal Hydrides for the Production of H2 Molecules. ChemistryOpen. 2021;10 (8):722-723. doi: 10.1002/open.202100173. PubMed PMID:34351077 PubMed Central PMC8340065.
  20. López, JC, Macario, A, Maris, A, Alkorta, I, Blanco, S. How Aromatic Fluorination Exchanges the Interaction Role of Pyridine with Carbonyl Compounds: The Formaldehyde Adduct. Chemistry. 2021;27 (55):13870-13878. doi: 10.1002/chem.202102163. PubMed PMID:34347915 PubMed Central PMC8518414.
  21. Iribarren, I, Sánchez-Sanz, G, Elguero, J, Alkorta, I, Trujillo, C. Reactivity of Coinage Metal Hydrides for the Production of H2 Molecules. ChemistryOpen. 2021;10 (8):724-730. doi: 10.1002/open.202100108. PubMed PMID:34319005 PubMed Central PMC8340072.
  22. Sanchez-Andrada, P, Vidal-Vidal, A, Prieto, T, Elguero, J, Alkorta, I, Marin-Luna, M et al.. Alkylammonium Cation Affinities of Nitrogenated Organobases: The Roles of Hydrogen Bonding and Proton Transfer. Chempluschem. 2021;86 (8):1097-1105. doi: 10.1002/cplu.202100235. PubMed PMID:34251758 .
  23. Martí-Marí, O, Martínez-Gualda, B, de la Puente-Secades, S, Mills, A, Quesada, E, Abdelnabi, R et al.. Double Arylation of the Indole Side Chain of Tri- and Tetrapodal Tryptophan Derivatives Renders Highly Potent HIV-1 and EV-A71 Entry Inhibitors†. J Med Chem. 2021;64 (14):10027-10046. doi: 10.1021/acs.jmedchem.1c00315. PubMed PMID:34229438 PubMed Central PMC8389807.
  24. López-Gómez, L, Szymaszkiewicz, A, Zielińska, M, Abalo, R. Nutraceuticals and Enteric Glial Cells. Molecules. 2021;26 (12):. doi: 10.3390/molecules26123762. PubMed PMID:34205534 PubMed Central PMC8234579.
  25. Cores, Á, Abril, S, Michalska, P, Duarte, P, Olives, AI, Martín, MA et al.. Bisavenathramide Analogues as Nrf2 Inductors and Neuroprotectors in In Vitro Models of Oxidative Stress and Hyperphosphorylation. Antioxidants (Basel). 2021;10 (6):. doi: 10.3390/antiox10060941. PubMed PMID:34200859 PubMed Central PMC8230565.
  26. I-Ting, T, Montero-Campillo, MM, Alkorta, I, Elguero, J, Yáñez, M. Large Stabilization Effects by Intramolecular Beryllium Bonds in Ortho-Benzene Derivatives. Molecules. 2021;26 (11):. doi: 10.3390/molecules26113401. PubMed PMID:34199746 PubMed Central PMC8199991.
  27. Alkorta, I, Elguero, J, Del Bene, JE. Perturbing the O-H…O Hydrogen Bond in 1-oxo-3-hydroxy-2-propene. Molecules. 2021;26 (11):. doi: 10.3390/molecules26113086. PubMed PMID:34064185 PubMed Central PMC8196739.
  28. Iribarren, I, Sánchez-Sanz, G, Alkorta, I, Elguero, J, Trujillo, C. Evaluation of Electron Density Shifts in Noncovalent Interactions. J Phys Chem A. 2021;125 (22):4741-4749. doi: 10.1021/acs.jpca.1c00830. PubMed PMID:34061527 PubMed Central PMC8279648.
  29. Alkorta, I, Legon, AC. The Electrophilicities of XCF3 and XCl (X=H, Cl, Br, I) and the Propensity of These Molecules To Form Hydrogen and Halogen Bonds with Lewis Bases: An Ab Initio Study. Chempluschem. 2021;86 (5):778-784. doi: 10.1002/cplu.202100088. PubMed PMID:33988921 .
  30. Revuelto, A, de Lucio, H, García-Soriano, JC, Sánchez-Murcia, PA, Gago, F, Jiménez-Ruiz, A et al.. Efficient Dimerization Disruption of Leishmania infantum Trypanothione Reductase by Triazole-phenyl-thiazoles. J Med Chem. 2021;64 (9):6137-6160. doi: 10.1021/acs.jmedchem.1c00206. PubMed PMID:33945281 PubMed Central PMC8480782.
  31. Cueto-Díaz, EJ, Ebiloma, GU, Alfayez, IA, Ungogo, MA, Lemgruber, L, González-García, MC et al.. Synthesis, biological, and photophysical studies of molecular rotor-based fluorescent inhibitors of the trypanosome alternative oxidase. Eur J Med Chem. 2021;220 :113470. doi: 10.1016/j.ejmech.2021.113470. PubMed PMID:33940464 .
  32. Kovacikova, K, Gorostiola González, M, Jones, R, Reguera, J, Gigante, A, Pérez-Pérez, MJ et al.. Structural Insights into the Mechanisms of Action of Functionally Distinct Classes of Chikungunya Virus Nonstructural Protein 1 Inhibitors. Antimicrob Agents Chemother. 2021;65 (7):e0256620. doi: 10.1128/AAC.02566-20. PubMed PMID:33875421 PubMed Central PMC8218635.
  33. Ruiz-Santaquiteria, M, Illescas, BM, Abdelnabi, R, Boonen, A, Mills, A, Martí-Marí, O et al.. Multivalent Tryptophan- and Tyrosine-Containing [60]Fullerene Hexa-Adducts as Dual HIV and Enterovirus A71 Entry Inhibitors. Chemistry. 2021;27 (41):10700-10710. doi: 10.1002/chem.202101098. PubMed PMID:33851758 PubMed Central PMC8361981.
  34. Grieco, I, Bissaro, M, Tiz, DB, Perez, DI, Perez, C, Martinez, A et al.. Developing novel classes of protein kinase CK1δ inhibitors by fusing [1,2,4]triazole with different bicyclic heteroaromatic systems. Eur J Med Chem. 2021;216 :113331. doi: 10.1016/j.ejmech.2021.113331. PubMed PMID:33721670 .
  35. Bonache, MÁ, Llabrés, PJ, Martín-Escura, C, De la Torre-Martínez, R, Medina-Peris, A, Butrón, L et al.. Phenylalanine-Derived β-Lactam TRPM8 Modulators. Configuration Effect on the Antagonist Activity. Int J Mol Sci. 2021;22 (5):. doi: 10.3390/ijms22052370. PubMed PMID:33673444 PubMed Central PMC7956626.
  36. Cercós, P, Peraza, DA, Benito-Bueno, A, Socuéllamos, PG, Aziz-Nignan, A, Arrechaga-Estévez, D et al.. Pharmacological Approaches for the Modulation of the Potassium Channel KV4.x and KChIPs. Int J Mol Sci. 2021;22 (3):. doi: 10.3390/ijms22031419. PubMed PMID:33572566 PubMed Central PMC7866805.
  37. Mazarío, E, Cañete, M, Herranz, F, Sánchez-Marcos, J, de la Fuente, JM, Herrasti, P et al.. Highly Efficient T2 Cobalt Ferrite Nanoparticles Vectorized for Internalization in Cancer Cells. Pharmaceuticals (Basel). 2021;14 (2):. doi: 10.3390/ph14020124. PubMed PMID:33562703 PubMed Central PMC7914706.
  38. Ibáñez-Escribano, A, Reviriego, F, Vela, N, Fonseca-Berzal, C, Nogal-Ruiz, JJ, Arán, VJ et al.. Promising hit compounds against resistant trichomoniasis: Synthesis and antiparasitic activity of 3-(ω-aminoalkoxy)-1-benzyl-5-nitroindazoles. Bioorg Med Chem Lett. 2021;37 :127843. doi: 10.1016/j.bmcl.2021.127843. PubMed PMID:33556576 .
  39. Morales, P, Jagerovic, N. Synthetic and Natural Derivatives of Cannabidiol. Adv Exp Med Biol. 2021;1297 :11-25. doi: 10.1007/978-3-030-61663-2_2. PubMed PMID:33537934 .
  40. Davies, MP, Benitez, R, Perez, C, Jakupovic, S, Welsby, P, Rzepecka, K et al.. Structure-Based Design of Potent Selective Nanomolar Type-II Inhibitors of Glycogen Synthase Kinase-3β. J Med Chem. 2021;64 (3):1497-1509. doi: 10.1021/acs.jmedchem.0c01568. PubMed PMID:33499592 .
  41. Ximenis, M, Mulet, J, Sala, S, Sala, F, Criado, M, González-Muñiz, R et al.. Natural Polyhydroxy Flavonoids, Curcuminoids, and Synthetic Curcumin Analogs as α7 nAChRs Positive Allosteric Modulators. Int J Mol Sci. 2021;22 (2):. doi: 10.3390/ijms22020973. PubMed PMID:33478095 PubMed Central PMC7835927.
  42. González-Muñiz, R, Bonache, MÁ, Pérez de Vega, MJ. Modulating Protein-Protein Interactions by Cyclic and Macrocyclic Peptides. Prominent Strategies and Examples. Molecules. 2021;26 (2):. doi: 10.3390/molecules26020445. PubMed PMID:33467010 PubMed Central PMC7830901.
  43. Marín-Luna, M, Sánchez-Andrada, P, Alkorta, I, Elguero, J, Torralba, MC, Delgado-Martínez, P et al.. A structural analysis of 2,5-diaryl-4H-2,4-dihydro-3H-1,2,4-triazol-3-ones: NMR in the solid state, X-ray crystallography, and GIPAW calculations. Magn Reson Chem. 2021;59 (4):423-438. doi: 10.1002/mrc.5107. PubMed PMID:33464666 .
  44. Delogu, GL, Kumar, A, Gatto, G, Bustelo, F, Saavedra, LM, Rodríguez-Franco, MI et al.. Synthesis and in vitro study of nitro- and methoxy-2-phenylbenzofurans as human monoamine oxidase inhibitors. Bioorg Chem. 2021;107 :104616. doi: 10.1016/j.bioorg.2020.104616. PubMed PMID:33444985 .
  45. Luque, FJ, Camarasa, MJ. HIV-1 Envelope Spike MPER: From a Vaccine Target to a New Druggable Pocket for Novel and Effective Fusion Inhibitors. ChemMedChem. 2021;16 (1):105-107. doi: 10.1002/cmdc.202000411. PubMed PMID:33428329 .
  46. Algar, S, Martín-Martínez, M, González-Muñiz, R. Evolution in non-peptide α-helix mimetics on the road to effective protein-protein interaction modulators. Eur J Med Chem. 2021;211 :113015. doi: 10.1016/j.ejmech.2020.113015. PubMed PMID:33423841 .
  47. Reviriego, F, Peña-Cabrera, E, Kokate, SV, Alkorta, I, Elguero, J. A static and dynamic NMR study of 10-hydrazino-BODIPY. Magn Reson Chem. 2021;59 (4):454-464. doi: 10.1002/mrc.5118. PubMed PMID:33217045 .
  48. Cogliati, S, Herranz, F, Ruiz-Cabello, J, Enríquez, JA. Digitonin concentration is determinant for mitochondrial supercomplexes analysis by BlueNative page. Biochim Biophys Acta Bioenerg. 2021;1862 (1):148332. doi: 10.1016/j.bbabio.2020.148332. PubMed PMID:33129827 .
  49. López-Tofiño, Y, Vera, G, López-Gómez, L, Girón, R, Nurgali, K, Uranga, JA et al.. Effects of the food additive monosodium glutamate on cisplatin-induced gastrointestinal dysmotility and peripheral neuropathy in the rat. Neurogastroenterol Motil. 2021;33 (4):e14020. doi: 10.1111/nmo.14020. PubMed PMID:33112027 .
  50. Duarte, P, Cuadrado, A, León, R. Monoamine Oxidase Inhibitors: From Classic to New Clinical Approaches. Handb Exp Pharmacol. 2021;264 :229-259. doi: 10.1007/164_2020_384. PubMed PMID:32852645 .
  51. Sahakian, L, Filippone, RT, Stavely, R, Robinson, AM, Yan, XS, Abalo, R et al.. Inhibition of APE1/Ref-1 Redox Signaling Alleviates Intestinal Dysfunction and Damage to Myenteric Neurons in a Mouse Model of Spontaneous Chronic Colitis. Inflamm Bowel Dis. 2021;27 (3):388-406. doi: 10.1093/ibd/izaa161. PubMed PMID:32618996 PubMed Central PMC8287929.
Search PubMed
  1. Marín-Luna, M, Sánchez-Andrada, P, Alkorta, I, Elguero, J, Torralba, MC, Delgado-Martínez, P et al.. A structural analysis of 2,5-diaryl-4H-2,4-dihydro-3H-1,2,4-triazol-3-ones: NMR in the solid state, X-ray crystallography, and GIPAW calculations. Magn Reson Chem. 2021;59 (4):423-438. doi: 10.1002/mrc.5107. PubMed PMID:33464666 .
  2. Luque, FJ, Camarasa, MJ. HIV-1 Envelope Spike MPER: From a Vaccine Target to a New Druggable Pocket for Novel and Effective Fusion Inhibitors. ChemMedChem. 2021;16 (1):105-107. doi: 10.1002/cmdc.202000411. PubMed PMID:33428329 .
  3. Algar, S, Martín-Martínez, M, González-Muñiz, R. Evolution in non-peptide α-helix mimetics on the road to effective protein-protein interaction modulators. Eur J Med Chem. 2021;211 :113015. doi: 10.1016/j.ejmech.2020.113015. PubMed PMID:33423841 .
  4. Iriondo-DeHond, A, Uranga, JA, Del Castillo, MD, Abalo, R. Effects of Coffee and Its Components on the Gastrointestinal Tract and the Brain-Gut Axis. Nutrients. 2020;13 (1):. doi: 10.3390/nu13010088. PubMed PMID:33383958 PubMed Central PMC7824117.
  5. Alkorta, I, Elguero, J, Oliva-Enrich, JM, Yáñez, M, Mó, O, Montero-Campillo, MM et al.. The Importance of Strain (Preorganization) in Beryllium Bonds. Molecules. 2020;25 (24):. doi: 10.3390/molecules25245876. PubMed PMID:33322617 PubMed Central PMC7763456.
  6. Reviriego, F, Peña-Cabrera, E, Kokate, SV, Alkorta, I, Elguero, J. A static and dynamic NMR study of 10-hydrazino-BODIPY. Magn Reson Chem. 2021;59 (4):454-464. doi: 10.1002/mrc.5118. PubMed PMID:33217045 .
  7. Elguero, J, Alkorta, I. A Computational Study of Metallacycles Formed by Pyrazolate Ligands and the Coinage Metals M = Cu(I), Ag(I) and Au(I): (pzM)n for n = 2, 3, 4, 5 and 6. Comparison with Structures Reported in the Cambridge Crystallographic Data Center (CCDC). Molecules. 2020;25 (21):. doi: 10.3390/molecules25215108. PubMed PMID:33153197 PubMed Central PMC7663606.
  8. Morales, P, Bruix, M, Jiménez, MA. Structural Insights into β-arrestin/CB1 Receptor Interaction: NMR and CD Studies on Model Peptides. Int J Mol Sci. 2020;21 (21):. doi: 10.3390/ijms21218111. PubMed PMID:33143110 PubMed Central PMC7662265.
  9. Oliva-Enrich, JM, Alkorta, I, Elguero, J. Hybrid Boron-Carbon Chemistry. Molecules. 2020;25 (21):. doi: 10.3390/molecules25215026. PubMed PMID:33138268 PubMed Central PMC7672580.
  10. Cogliati, S, Herranz, F, Ruiz-Cabello, J, Enríquez, JA. Digitonin concentration is determinant for mitochondrial supercomplexes analysis by BlueNative page. Biochim Biophys Acta Bioenerg. 2021;1862 (1):148332. doi: 10.1016/j.bbabio.2020.148332. PubMed PMID:33129827 .
  11. Alkorta, I, Elguero, J, Trujillo, C, Sánchez-Sanz, G. Interaction between Trinuclear Regium Complexes of Pyrazolate and Anions, a Computational Study. Int J Mol Sci. 2020;21 (21):. doi: 10.3390/ijms21218036. PubMed PMID:33126636 PubMed Central PMC7663457.
  12. López-Tofiño, Y, Vera, G, López-Gómez, L, Girón, R, Nurgali, K, Uranga, JA et al.. Effects of the food additive monosodium glutamate on cisplatin-induced gastrointestinal dysmotility and peripheral neuropathy in the rat. Neurogastroenterol Motil. 2021;33 (4):e14020. doi: 10.1111/nmo.14020. PubMed PMID:33112027 .
  13. Núñez Alonso, D, Pérez-Torralba, M, Claramunt, RM, Torralba, MC, Delgado-Martínez, P, Alkorta, I et al.. Regiospecific Synthesis and Structural Studies of 3,5-Dihydro-4H-pyrido[2,3-b][1,4]diazepin-4-ones and Comparison with 1,3-Dihydro-2H-benzo[b][1,4]diazepin-2-ones. ACS Omega. 2020;5 (39):25408-25422. doi: 10.1021/acsomega.0c03843. PubMed PMID:33043221 PubMed Central PMC7542844.
  14. Uranga, JA, Martínez, V, Abalo, R. Mast Cell Regulation and Irritable Bowel Syndrome: Effects of Food Components with Potential Nutraceutical Use. Molecules. 2020;25 (18):. doi: 10.3390/molecules25184314. PubMed PMID:32962285 PubMed Central PMC7570512.
  15. Fernández-Carvajal, A, González-Muñiz, R, Fernández-Ballester, G, Ferrer-Montiel, A. Investigational drugs in early phase clinical trials targeting thermotransient receptor potential (thermoTRP) channels. Expert Opin Investig Drugs. 2020;29 (11):1209-1222. doi: 10.1080/13543784.2020.1825680. PubMed PMID:32941080 .
  16. Morales, P, Lago-Fernandez, A, Hurst, DP, Sotudeh, N, Brailoiu, E, Reggio, PH et al.. Therapeutic Exploitation of GPR18: Beyond the Cannabinoids?. J Med Chem. 2020;63 (23):14216-14227. doi: 10.1021/acs.jmedchem.0c00926. PubMed PMID:32914978 PubMed Central PMC7949482.
  17. González-Naranjo, P, Pérez, C, Girón, R, Sánchez-Robles, EM, Martín-Fontelles, MI, Carrillo-López, N et al.. New cannabinoid receptor antagonists as pharmacological tool. Bioorg Med Chem. 2020;28 (19):115672. doi: 10.1016/j.bmc.2020.115672. PubMed PMID:32912440 .
  18. Sánchez-Sanz, G, Trujillo, C, Alkorta, I, Elguero, J. Rivalry between Regium and Hydrogen Bonds Established within Diatomic Coinage Molecules and Lewis Acids/Bases. Chemphyschem. 2020;21 (22):2557-2563. doi: 10.1002/cphc.202000704. PubMed PMID:32893396 .
  19. de Lucio, H, Toro, MA, Camarasa, MJ, Velázquez, S, Gago, F, Jiménez-Ruiz, A et al.. Pseudoirreversible slow-binding inhibition of trypanothione reductase by a protein-protein interaction disruptor. Br J Pharmacol. 2020;177 (22):5163-5176. doi: 10.1111/bph.15250. PubMed PMID:32888319 PubMed Central PMC7588817.
  20. Pérez de Vega, MJ, Moreno-Fernández, S, Pontes-Quero, GM, González-Amor, M, Vázquez-Lasa, B, Sabater-Muñoz, B et al.. Characterization of Novel Synthetic Polyphenols: Validation of Antioxidant and Vasculoprotective Activities. Antioxidants (Basel). 2020;9 (9):. doi: 10.3390/antiox9090787. PubMed PMID:32854368 PubMed Central PMC7555119.
  21. Bonache, MÁ, Martín-Escura, C, de la Torre Martínez, R, Medina, A, González-Rodríguez, S, Francesch, A et al.. Highly functionalized β-lactams and 2-ketopiperazines as TRPM8 antagonists with antiallodynic activity. Sci Rep. 2020;10 (1):14154. doi: 10.1038/s41598-020-70691-x. PubMed PMID:32843690 PubMed Central PMC7447632.
  22. Marín-Luna, M, Claramunt, RM, Elguero, J, Alkorta, I. Theoretical and Spectroscopic Characterization of API-Related Azoles in Solution and in Solid State. Curr Pharm Des. 2020;26 (38):4847-4857. doi: 10.2174/1381612826666200818212846. PubMed PMID:32811407 .
  23. Michalska, P, León, R. When It Comes to an End: Oxidative Stress Crosstalk with Protein Aggregation and Neuroinflammation Induce Neurodegeneration. Antioxidants (Basel). 2020;9 (8):. doi: 10.3390/antiox9080740. PubMed PMID:32806679 PubMed Central PMC7463521.
  24. Alghamdi, AH, Munday, JC, Campagnaro, GD, Gurvic, D, Svensson, F, Okpara, CE et al.. Positively selected modifications in the pore of TbAQP2 allow pentamidine to enter Trypanosoma brucei. Elife. 2020;9 :. doi: 10.7554/eLife.56416. PubMed PMID:32762841 PubMed Central PMC7473772.
  25. Oliva-Enrich, JM, Kondo, T, Alkorta, I, Elguero, J, Klein, DJ. Diborane Concatenation Leads to New Planar Boron Chemistry. Chemphyschem. 2020;21 (21):2460-2467. doi: 10.1002/cphc.202000554. PubMed PMID:32744767 .
  26. Rutjes, FPJT, Goya, P. Past, Present and Future of the European Chemical Society (EuChemS). Chemistry. 2020;26 (48):10909-10911. doi: 10.1002/chem.202002925. PubMed PMID:32666551 .
  27. Alkorta, I, Hill, JG, Legon, AC. An ab initio investigation of alkali-metal non-covalent bonds BLiR and BNaR (R = F, H or CH3) formed with simple Lewis bases B: the relative inductive effects of F, H and CH3. Phys Chem Chem Phys. 2020;22 (28):16421-16430. doi: 10.1039/d0cp02697b. PubMed PMID:32658222 .
  28. Marín-Luna, M, Claramunt, RM, López, C, Pérez-Torralba, M, Sanz, D, Reviriego, F et al.. A GIPAW versus GIAO-ZORA-SO study of 13C and 15N CPMAS NMR chemical shifts of aromatic and heterocyclic bromo derivatives. Solid State Nucl Magn Reson. 2020;108 :101676. doi: 10.1016/j.ssnmr.2020.101676. PubMed PMID:32640403 .
  29. Del Bene, JE, Alkorta, I, Elguero, J. Hydrogen bonds and halogen bonds in complexes of carbones L→C←L as electron donors to HF and ClF, for L = CO, N2, HNC, PH3, and SH2. Phys Chem Chem Phys. 2020;22 (28):15966-15975. doi: 10.1039/d0cp02009e. PubMed PMID:32632429 .
  30. Vos, E, Montero-Campillo, MM, Corral, I, Yáñez, M, Alkorta, I, Elguero, J et al.. From Very Strong to Inexistent Be-Be Bonds in the Interactions of Be2 with π-Systems. Chemphyschem. 2020;21 (24):2701-2708. doi: 10.1002/cphc.202000412. PubMed PMID:32598549 .
  31. Del Bene, JE, Alkorta, I, Elguero, J. Unusual Complexes of P(CH)3 with FH, ClH, and ClF. Molecules. 2020;25 (12):. doi: 10.3390/molecules25122846. PubMed PMID:32575624 PubMed Central PMC7356268.
  32. Fueyo-González, F, González-Vera, JA, Alkorta, I, Infantes, L, Jimeno, ML, Aranda, P et al.. Environment-Sensitive Probes for Illuminating Amyloid Aggregation In Vitro and in Zebrafish. ACS Sens. 2020;5 (9):2792-2799. doi: 10.1021/acssensors.0c00587. PubMed PMID:32551591 .
  33. García-Soriano, D, Amaro, R, Lafuente-Gómez, N, Milán-Rois, P, Somoza, Á, Navío, C et al.. The influence of cation incorporation and leaching in the properties of Mn-doped nanoparticles for biomedical applications. J Colloid Interface Sci. 2020;578 :510-521. doi: 10.1016/j.jcis.2020.06.011. PubMed PMID:32540550 .
  34. Alkorta, I, Elguero, J, Del Bene, JE, Mó, O, Montero-Campillo, MM, Yáñez, M et al.. Mutual Influence of Pnicogen Bonds and Beryllium Bonds: Energies and Structures in the Spotlight. J Phys Chem A. 2020;124 (28):5871-5878. doi: 10.1021/acs.jpca.0c03689. PubMed PMID:32538087 .
  35. Fonseca-Berzal, C, da Silva, CF, Batista, DDGJ, de Oliveira, GM, Cumella, J, Batista, MM et al.. Activity profile of two 5-nitroindazole derivatives over the moderately drug-resistant Trypanosoma cruzi Y strain (DTU TcII): in vitro and in vivo studies. Parasitology. 2020;147 (11):1216-1228. doi: 10.1017/S0031182020000955. PubMed PMID:32530391 .
  36. Alkorta, I, Silva, AF, Popelier, PLA. An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study of the Halogen Bond with Explicit Analysis of Electron Correlation. Molecules. 2020;25 (11):. doi: 10.3390/molecules25112674. PubMed PMID:32526931 PubMed Central PMC7321288.
  37. Olivera-Castillo, L, Grant, G, Kantún-Moreno, N, Barrera-Pérez, HA, Montero, J, Olvera-Novoa, MA et al.. A Glycosaminoglycan-Rich Fraction from Sea Cucumber Isostichopus badionotus Has Potent Anti-Inflammatory Properties In Vitro and In Vivo. Nutrients. 2020;12 (6):. doi: 10.3390/nu12061698. PubMed PMID:32517205 PubMed Central PMC7352476.
  38. Fueyo-González, F, Fernández-Gutiérrez, M, García-Puentes, D, Orte, A, González-Vera, JA, Herranz, R et al.. Naphthalimide-based macrophage nucleus imaging probes. Eur J Med Chem. 2020;200 :112407. doi: 10.1016/j.ejmech.2020.112407. PubMed PMID:32512480 .
  39. Herrera-Arozamena, C, Estrada-Valencia, M, Martí-Marí, O, Pérez, C, de la Fuente Revenga, M, Villalba-Galea, CA et al.. Optical control of muscular nicotinic channels with azocuroniums, photoswitchable azobenzenes bearing two N-methyl-N-carbocyclic quaternary ammonium groups. Eur J Med Chem. 2020;200 :112403. doi: 10.1016/j.ejmech.2020.112403. PubMed PMID:32447198 .
  40. Sánchez-Murcia, PA, de Castro, S, García-Aparicio, C, Jiménez, MA, Corona, A, Tramontano, E et al.. Peptides Mimicking the β7/β8 Loop of HIV-1 Reverse Transcriptase p51 as "Hotspot-Targeted" Dimerization Inhibitors. ACS Med Chem Lett. 2020;11 (5):811-817. doi: 10.1021/acsmedchemlett.9b00623. PubMed PMID:32435389 PubMed Central PMC7236230.
  41. Stavely, R, Abalo, R, Nurgali, K. Targeting Enteric Neurons and Plexitis for the Management of Inflammatory Bowel Disease. Curr Drug Targets. 2020;21 (14):1428-1439. doi: 10.2174/1389450121666200516173242. PubMed PMID:32416686 .
  42. Alkorta, I, Elguero, J, Oliva-Enrich, JM. Hydrogen vs. Halogen Bonds in 1-Halo-Closo-Carboranes. Materials (Basel). 2020;13 (9):. doi: 10.3390/ma13092163. PubMed PMID:32392865 PubMed Central PMC7254210.
  43. Martínez, V, Iriondo De-Hond, A, Borrelli, F, Capasso, R, Del Castillo, MD, Abalo, R et al.. Cannabidiol and Other Non-Psychoactive Cannabinoids for Prevention and Treatment of Gastrointestinal Disorders: Useful Nutraceuticals?. Int J Mol Sci. 2020;21 (9):. doi: 10.3390/ijms21093067. PubMed PMID:32357565 PubMed Central PMC7246936.
  44. Fueyo-González, F, Garcia-Fernandez, E, Martínez, D, Infantes, L, Orte, A, González-Vera, JA et al.. Smart lanthanide antennas for sensing water. Chem Commun (Camb). 2020;56 (41):5484-5487. doi: 10.1039/d0cc01725f. PubMed PMID:32347241 .
  45. Quiñonero, D, Alkorta, I, Elguero, J. Metastable Dianions and Dications. Chemphyschem. 2020;21 (14):1597-1607. doi: 10.1002/cphc.202000172. PubMed PMID:32314864 .
  46. Espadinha, M, Viejo, L, Lopes, RMRM, Herrera-Arozamena, C, Molins, E, Dos Santos, DJVA et al.. Identification of tetracyclic lactams as NMDA receptor antagonists with potential application in neurological disorders. Eur J Med Chem. 2020;194 :112242. doi: 10.1016/j.ejmech.2020.112242. PubMed PMID:32248004 .
  47. Elguero, J, Alkorta, I, Del Bene, JE. Calculated coupling constants 1 J(X-Y) and 1 K(X-Y), and fundamental relationships among the reduced coupling constants for molecules Hm X-YHn , with X, Y ═ 1 H, 7 Li, 9 Be, 11 B, 13 C, 15 N, 17 O, 19 F, 31 P, 33 S, and 35 Cl. Magn Reson Chem. 2020;58 (8):727-732. doi: 10.1002/mrc.5026. PubMed PMID:32247293 .
  48. de Castro, S, Ginex, T, Vanderlinden, E, Laporte, M, Stevaert, A, Cumella, J et al.. N-benzyl 4,4-disubstituted piperidines as a potent class of influenza H1N1 virus inhibitors showing a novel mechanism of hemagglutinin fusion peptide interaction. Eur J Med Chem. 2020;194 :112223. doi: 10.1016/j.ejmech.2020.112223. PubMed PMID:32220685 .
  49. Miranda, MO, Duarte, DJR, Alkorta, I. Anion-Anion Complexes Established between Aspartate Dimers. Chemphyschem. 2020;21 (10):1052-1059. doi: 10.1002/cphc.201901200. PubMed PMID:32189438 .
  50. Martínez, V, Abalo, R. Peripherally acting opioid analgesics and peripherally-induced analgesia. Behav Pharmacol. 2020;31 (2&3):136-158. doi: 10.1097/FBP.0000000000000558. PubMed PMID:32168025 .
  51. Oliva-Enrich, JM, Alkorta, I, Elguero, J. Complexes Between Adamantane Analogues B4X6 -X = {CH2, NH, O ; SiH2, PH, S} - and Dihydrogen, B4X6:nH2 (n = 1-4). Molecules. 2020;25 (5):. doi: 10.3390/molecules25051042. PubMed PMID:32110922 PubMed Central PMC7179137.
  52. Azofra, LM, Elguero, J, Alkorta, I. A Conceptual DFT Study of Phosphonate Dimers: Dianions Supported by H-Bonds. J Phys Chem A. 2020;124 (11):2207-2214. doi: 10.1021/acs.jpca.9b10681. PubMed PMID:32091214 .
  53. Del Bene, JE, Alkorta, I, Elguero, J. Complexes H2 CO:PXH2 and HCO2 H : PXH2 for X=NC, F, Cl, CN, OH, CCH, CH3 , and H: Pnicogen Bonds and Hydrogen Bonds. Chemphyschem. 2020;21 (8):741-748. doi: 10.1002/cphc.202000099. PubMed PMID:32069382 .
  54. Isawi, IH, Morales, P, Sotudeh, N, Hurst, DP, Lynch, DL, Reggio, PH et al.. GPR6 Structural Insights: Homology Model Construction and Docking Studies. Molecules. 2020;25 (3):. doi: 10.3390/molecules25030725. PubMed PMID:32046081 PubMed Central PMC7037797.
  55. Herrera-Arozamena, C, Estrada-Valencia, M, Pérez, C, Lagartera, L, Morales-García, JA, Pérez-Castillo, A et al.. Tuning melatonin receptor subtype selectivity in oxadiazolone-based analogues: Discovery of QR2 ligands and NRF2 activators with neurogenic properties. Eur J Med Chem. 2020;190 :112090. doi: 10.1016/j.ejmech.2020.112090. PubMed PMID:32018096 .
  56. Sánchez-Barrena, MJ, Chaves-Sanjuan, A, Raddatz, N, Mendoza, I, Cortés, Á, Gago, F et al.. Recognition and Activation of the Plant AKT1 Potassium Channel by the Kinase CIPK23. Plant Physiol. 2020;182 (4):2143-2153. doi: 10.1104/pp.19.01084. PubMed PMID:32015077 PubMed Central PMC7140914.
  57. Alkorta, I, Elguero, J, Dias, HVR, Parasar, D, Martín-Pastor, M. An experimental and computational NMR study of organometallic nine-membered rings: Trinuclear silver(I) complexes of pyrazolate ligands. Magn Reson Chem. 2020;58 (4):319-328. doi: 10.1002/mrc.5002. PubMed PMID:31984555 .
  58. Mó, O, Montero-Campillo, MM, Yáñez, M, Alkorta, I, Elguero, J. Are Anions of Cyclobutane Beryllium Derivatives Stabilized through Four-Center One-Electron Bonds?. J Phys Chem A. 2020;124 (8):1515-1521. doi: 10.1021/acs.jpca.9b10187. PubMed PMID:31962049 .
  59. Fikatas, A, Vervaeke, P, Martínez-Gualda, B, Martí-Marí, O, Noppen, S, Meyen, E et al.. Tryptophan Trimers and Tetramers Inhibit Dengue and Zika Virus Replication by Interfering with Viral Attachment Processes. Antimicrob Agents Chemother. 2020;64 (3):. doi: 10.1128/AAC.02130-19. PubMed PMID:31932383 PubMed Central PMC7038274.
  60. Nuñez-Borque, E, González-Naranjo, P, Bartolomé, F, Alquézar, C, Reinares-Sebastián, A, Pérez, C et al.. Targeting Cannabinoid Receptor Activation and BACE-1 Activity Counteracts TgAPP Mice Memory Impairment and Alzheimer's Disease Lymphoblast Alterations. Mol Neurobiol. 2020;57 (4):1938-1951. doi: 10.1007/s12035-019-01813-4. PubMed PMID:31898159 .
  61. Valério, GN, Gutiérrez-Merino, C, Nogueira, F, Moura, I, Moura, JJG, Samhan-Arias, AK et al.. Human erythrocytes exposure to juglone leads to an increase of superoxide anion production associated with cytochrome b5 reductase uncoupling. Biochim Biophys Acta Bioenerg. 2020;1861 (2):148134. doi: 10.1016/j.bbabio.2019.148134. PubMed PMID:31825806 .
  62. Martínez-Gualda, B, Sun, L, Martí-Marí, O, Noppen, S, Abdelnabi, R, Bator, CM et al.. Scaffold Simplification Strategy Leads to a Novel Generation of Dual Human Immunodeficiency Virus and Enterovirus-A71 Entry Inhibitors. J Med Chem. 2020;63 (1):349-368. doi: 10.1021/acs.jmedchem.9b01737. PubMed PMID:31809045 .
Search PubMed
  1. Alkorta, I, Elguero, J, Yáñez, M, Mó, O, Montero-Campillo, MM. Relativistic Effects on NMR Parameters of Halogen-Bonded Complexes. Molecules. 2019;24 (23):. doi: 10.3390/molecules24234399. PubMed PMID:31810199 PubMed Central PMC6930553.
  2. Martínez-Gualda, B, Sun, L, Martí-Marí, O, Noppen, S, Abdelnabi, R, Bator, CM et al.. Scaffold Simplification Strategy Leads to a Novel Generation of Dual Human Immunodeficiency Virus and Enterovirus-A71 Entry Inhibitors. J Med Chem. 2020;63 (1):349-368. doi: 10.1021/acs.jmedchem.9b01737. PubMed PMID:31809045 .
  3. Cuartas, V, Crespo, MDP, Priego, EM, Persoons, L, Daelemans, D, Camarasa, MJ et al.. Design and Synthesis of New 6-Nitro and 6-Amino-3,3a,4,5-Tetrahydro-2H-Benzo[g]indazole Derivatives: Antiproliferative and Antibacterial Activity. Molecules. 2019;24 (23):. doi: 10.3390/molecules24234236. PubMed PMID:31766444 PubMed Central PMC6930490.
  4. Del Bene, JE, Alkorta, I, Elguero, J. What Types of Noncovalent Bonds Stabilize Dimers (XCP)2, for X = CN, Cl, F, and H?. J Phys Chem A. 2019;123 (46):10086-10094. doi: 10.1021/acs.jpca.9b08141. PubMed PMID:31710226 .
  5. Schubert, M, Limbach, HH, Elguero, J. Synthesis of 15 N-labelled 3,5-dimethylpyridine. J Labelled Comp Radiopharm. 2019;62 (14):914-919. doi: 10.1002/jlcr.3807. PubMed PMID:31677176 PubMed Central PMC6973028.
  6. Herraiz, T, Guillén, H, González-Peña, D, Arán, VJ. Antimalarial Quinoline Drugs Inhibit β-Hematin and Increase Free Hemin Catalyzing Peroxidative Reactions and Inhibition of Cysteine Proteases. Sci Rep. 2019;9 (1):15398. doi: 10.1038/s41598-019-51604-z. PubMed PMID:31659177 PubMed Central PMC6817881.
  7. Sánchez-Sanz, G, Alkorta, I, Elguero, J, Trujillo, C. Sequestration of CO2 by Phosphatrane Molecules. Chemphyschem. 2019;20 (23):3195-3200. doi: 10.1002/cphc.201900905. PubMed PMID:31584237 .
  8. Del Bene, JE, Alkorta, I, Elguero, J. N…C and S…S Interactions in Complexes, Molecules, and Transition Structures HN(CH)SX:SCO, for X = F, Cl, NC, CCH, H, and CN. Molecules. 2019;24 (18):. doi: 10.3390/molecules24183232. PubMed PMID:31491953 PubMed Central PMC6767182.
  9. Fernández-Barahona, I, Gutiérrez, L, Veintemillas-Verdaguer, S, Pellico, J, Morales, MDP, Catala, M et al.. Cu-Doped Extremely Small Iron Oxide Nanoparticles with Large Longitudinal Relaxivity: One-Pot Synthesis and in Vivo Targeted Molecular Imaging. ACS Omega. 2019;4 (2):2719-2727. doi: 10.1021/acsomega.8b03004. PubMed PMID:31459508 PubMed Central PMC6648411.
  10. Aguado, T, Romero-Revilla, JA, Granados, R, Campuzano, S, Torrente-Rodríguez, RM, Cuesta, ÁM et al.. 11PS04 is a new chemical entity identified by microRNA-based biosensing with promising therapeutic potential against cancer stem cells. Sci Rep. 2019;9 (1):11916. doi: 10.1038/s41598-019-48359-y. PubMed PMID:31417117 PubMed Central PMC6695485.
  11. Del Bene, JE, Alkorta, I, Elguero, J. Potential Energy Surfaces of HN(CH)SX:CO2 for X = F, Cl, NC, CN, CCH, and H: N···C Tetrel Bonds and O···S Chalcogen Bonds. J Phys Chem A. 2019;123 (33):7270-7277. doi: 10.1021/acs.jpca.9b04144. PubMed PMID:31403796 .
  12. Alkorta, I, Montero-Campillo, MM, Mó, O, Elguero, J, Yáñez, M. Weak Interactions Get Strong: Synergy between Tetrel and Alkaline-Earth Bonds. J Phys Chem A. 2019;123 (32):7124-7132. doi: 10.1021/acs.jpca.9b06051. PubMed PMID:31339721 .
  13. Alkorta, I, Elguero, J, Fruchier, A. Theoretical study of some λ5 -phosphinines and their NMR spectra. Magn Reson Chem. 2019;57 (11):975-981. doi: 10.1002/mrc.4926. PubMed PMID:31339596 .
  14. Alkorta, I, Legon, AC. Systematic behaviour of electron redistribution on formation of halogen-bonded complexes BXY, as determined via XY halogen nuclear quadrupole coupling constants. Phys Chem Chem Phys. 2019;21 (31):16914-16922. doi: 10.1039/c9cp03463c. PubMed PMID:31328751 .
  15. de Castro, S, Ferrer-Orta, C, Mills, A, Fernández-Cureses, G, Gago, F, Verdaguer, N et al.. (F)uridylylated Peptides Linked to VPg1 of Foot-and- Mouth Disease Virus (FMDV): Design, Synthesis and X-Ray Crystallography of the Complexes with FMDV RNA-Dependent RNA Polymerase. Molecules. 2019;24 (13):. doi: 10.3390/molecules24132360. PubMed PMID:31247979 PubMed Central PMC6651598.
  16. Ponzoni, I, Sebastián-Pérez, V, Martínez, MJ, Roca, C, De la Cruz Pérez, C, Cravero, F et al.. QSAR Classification Models for Predicting the Activity of Inhibitors of Beta-Secretase (BACE1) Associated with Alzheimer's Disease. Sci Rep. 2019;9 (1):9102. doi: 10.1038/s41598-019-45522-3. PubMed PMID:31235739 PubMed Central PMC6591229.
  17. Martínez-Gualda, B, Sun, L, Martí-Marí, O, Mirabelli, C, Delang, L, Neyts, J et al.. Modifications in the branched arms of a class of dual inhibitors of HIV and EV71 replication expand their antiviral spectrum. Antiviral Res. 2019;168 :210-214. doi: 10.1016/j.antiviral.2019.06.006. PubMed PMID:31228490 PubMed Central PMC7114229.
  18. Pérez-Pérez, MJ, Delang, L, Ng, LFP, Priego, EM. Chikungunya virus drug discovery: still a long way to go?. Expert Opin Drug Discov. 2019;14 (9):855-866. doi: 10.1080/17460441.2019.1629413. PubMed PMID:31177861 .
  19. Uriarte, I, Reviriego, F, Calabrese, C, Elguero, J, Kisiel, Z, Alkorta, I et al.. Bond Length Alternation Observed Experimentally: The Case of 1H-Indazole. Chemistry. 2019;25 (43):10172-10178. doi: 10.1002/chem.201901666. PubMed PMID:31166628 .
  20. Mó, O, Montero-Campillo, MM, Alkorta, I, Elguero, J, Yáñez, M. Ternary Complexes Stabilized by Chalcogen and Alkaline-Earth Bonds: Crucial Role of Cooperativity and Secondary Noncovalent Interactions. Chemistry. 2019;25 (50):11688-11695. doi: 10.1002/chem.201901641. PubMed PMID:31157470 .
  21. Mosińska, P, Martín-Ruiz, M, González, A, López-Miranda, V, Herradón, E, Uranga, JA et al.. Changes in the diet composition of fatty acids and fiber affect the lower gastrointestinal motility but have no impact on cardiovascular parameters: In vivo and in vitro studies. Neurogastroenterol Motil. 2019;31 (9):e13651. doi: 10.1111/nmo.13651. PubMed PMID:31145538 .
  22. González-Muñiz, R, Bonache, MA, Martín-Escura, C, Gómez-Monterrey, I. Recent Progress in TRPM8 Modulation: An Update. Int J Mol Sci. 2019;20 (11):. doi: 10.3390/ijms20112618. PubMed PMID:31141957 PubMed Central PMC6600640.
  23. Sousa, JLC, Silva, AMS, Alkorta, I, Elguero, J. Assignment of 1 H and 13 C NMR data for three pairs of diastereomers of 4'-X benzo[1,3]cyclopropa[1,2-b]chromene-4,5-diones (X = H, OCH3 , and Cl). Magn Reson Chem. 2019;57 (8):512-521. doi: 10.1002/mrc.4892. PubMed PMID:31134669 .
  24. Vera, G, Girón, R, Martín-Fontelles, MI, Abalo, R. Radiographic dose-dependency study of loperamide effects on gastrointestinal motor function in the rat. Temporal relationship with nausea-like behavior. Neurogastroenterol Motil. 2019;31 (8):e13621. doi: 10.1111/nmo.13621. PubMed PMID:31117152 .
  25. Sotudeh, N, Morales, P, Hurst, DP, Lynch, DL, Reggio, PH. Towards A Molecular Understanding of The Cannabinoid Related Orphan Receptor GPR18: A Focus on Its Constitutive Activity. Int J Mol Sci. 2019;20 (9):. doi: 10.3390/ijms20092300. PubMed PMID:31075933 PubMed Central PMC6539512.
  26. Sun, L, Lee, H, Thibaut, HJ, Lanko, K, Rivero-Buceta, E, Bator, C et al.. Viral engagement with host receptors blocked by a novel class of tryptophan dendrimers that targets the 5-fold-axis of the enterovirus-A71 capsid. PLoS Pathog. 2019;15 (5):e1007760. doi: 10.1371/journal.ppat.1007760. PubMed PMID:31071193 PubMed Central PMC6590834.
  27. Venter, J, Perez, C, van Otterlo, WAL, Martínez, A, Blackie, MAL. 1-Aryl-3-(4-methoxybenzyl)ureas as potentially irreversible glycogen synthase kinase 3 inhibitors: Synthesis and biological evaluation. Bioorg Med Chem Lett. 2019;29 (13):1597-1600. doi: 10.1016/j.bmcl.2019.04.049. PubMed PMID:31054862 .
  28. Del Bene, JE, Alkorta, I, Elguero, J. Can a Cl-H···F Hydrogen Bond Replace a Cl···F Halogen Bond? H2XP:ClY:ZH versus H2XP:ClY:HZ for Y, Z = F, Cl. J Phys Chem A. 2019;123 (18):3992-3999. doi: 10.1021/acs.jpca.9b00553. PubMed PMID:31032609 .
  29. Quaglio, D, Zhdanovskaya, N, Tobajas, G, Cuartas, V, Balducci, S, Christodoulou, MS et al.. Chalcones and Chalcone-mimetic Derivatives as Notch Inhibitors in a Model of T-cell Acute Lymphoblastic Leukemia. ACS Med Chem Lett. 2019;10 (4):639-643. doi: 10.1021/acsmedchemlett.8b00608. PubMed PMID:30996810 PubMed Central PMC6466818.
  30. Revuelto, A, Ruiz-Santaquiteria, M, de Lucio, H, Gamo, A, Carriles, AA, Gutiérrez, KJ et al.. Pyrrolopyrimidine vs Imidazole-Phenyl-Thiazole Scaffolds in Nonpeptidic Dimerization Inhibitors of Leishmania infantum Trypanothione Reductase. ACS Infect Dis. 2019;5 (6):873-891. doi: 10.1021/acsinfecdis.8b00355. PubMed PMID:30983322 .
  31. Garcia, MM, Goicoechea, C, Avellanal, M, Traseira, S, Martín, MI, Sánchez-Robles, EM et al.. Comparison of the antinociceptive profiles of morphine and oxycodone in two models of inflammatory and osteoarthritic pain in rat. Eur J Pharmacol. 2019;854 :109-118. doi: 10.1016/j.ejphar.2019.04.011. PubMed PMID:30978319 .
  32. Sánchez-Sanz, G, Trujillo, C, Alkorta, I, Elguero, J. Understanding Regium Bonds and their Competition with Hydrogen Bonds in Au2 :HX Complexes. Chemphyschem. 2019;20 (12):1572-1580. doi: 10.1002/cphc.201900354. PubMed PMID:30974036 .
  33. G-Doyagüez, E, Carrero, P, Madrona, A, Rodriguez-Salamanca, P, Martínez-Gualda, B, Camarasa, MJ et al.. Galloyl Carbohydrates with Antiangiogenic Activity Mediated by Capillary Morphogenesis Gene 2 (CMG2) Protein Binding. J Med Chem. 2019;62 (8):3958-3970. doi: 10.1021/acs.jmedchem.8b01988. PubMed PMID:30964669 PubMed Central PMC8859974.
  34. Martín-Martínez, E, Martín-Martínez, M. Varied Presentation of Myalgic Encephalomyelitis/Chronic Fatigue Syndrome and the Needs for Classification and Clinician Education: A Case Series. Clin Ther. 2019;41 (4):619-624. doi: 10.1016/j.clinthera.2019.02.014. PubMed PMID:30948154 .
  35. Fernández-Barahona, I, Muñoz-Hernando, M, Herranz, F. Microwave-Driven Synthesis of Iron-Oxide Nanoparticles for Molecular Imaging. Molecules. 2019;24 (7):. doi: 10.3390/molecules24071224. PubMed PMID:30925778 PubMed Central PMC6479367.
  36. Aledavood, E, Moraes, G, Lameira, J, Castro, A, Luque, FJ, Estarellas, C et al.. Understanding the Mechanism of Direct Activation of AMP-Kinase: Toward a Fine Allosteric Tuning of the Kinase Activity. J Chem Inf Model. 2019;59 (6):2859-2870. doi: 10.1021/acs.jcim.8b00890. PubMed PMID:30924649 .
  37. Bueno, O, Gargantilla, M, Estévez-Gallego, J, Martins, S, Díaz, JF, Camarasa, MJ et al.. Diphenyl ether derivatives occupy the expanded binding site of cyclohexanedione compounds at the colchicine site in tubulin by movement of the αT5 loop. Eur J Med Chem. 2019;171 :195-208. doi: 10.1016/j.ejmech.2019.03.045. PubMed PMID:30921759 .
  38. Díaz-Ruano, S, López-Pérez, AE, Girón, R, Pérez-García, I, Martín-Fontelles, MI, Abalo, R et al.. Fluoroscopic Characterization of Colonic Dysmotility Associated to Opioid and Cannabinoid Agonists in Conscious Rats. J Neurogastroenterol Motil. 2019;25 (2):300-315. doi: 10.5056/jnm18202. PubMed PMID:30870877 PubMed Central PMC6474695.
  39. Clarkson, GJ, Farrán, MÁ, Claramunt, RM, Alkorta, I, Elguero, J. The structure of the anti-aging agent J147 used for treating Alzheimer's disease. Acta Crystallogr C Struct Chem. 2019;75 (Pt 3):271-276. doi: 10.1107/S205322961900144X. PubMed PMID:30833521 .
  40. Gougoula, E, Medcraft, C, Alkorta, I, Walker, NR, Legon, AC. A chalcogen-bonded complex H3N⋯S=C=S formed by ammonia and carbon disulfide characterised by chirped-pulse, broadband microwave spectroscopy. J Chem Phys. 2019;150 (8):084307. doi: 10.1063/1.5085281. PubMed PMID:30823758 .
  41. Iribarren, Í, Montero-Campillo, MM, Alkorta, I, Elguero, J, Quiñonero, D. Cations brought together by hydrogen bonds: the protonated pyridine-boronic acid dimer explained. Phys Chem Chem Phys. 2019;21 (10):5796-5802. doi: 10.1039/c8cp07542e. PubMed PMID:30805581 .
  42. Jiménez, MÁ, González-Muñiz, R. Peptides in biology and biomedicine: Walking towards the future. Arch Biochem Biophys. 2019;665 :20-22. doi: 10.1016/j.abb.2019.02.010. PubMed PMID:30790542 .
  43. de Andrade, P, Mantoani, SP, Gonçalves Nunes, PS, Magadán, CR, Pérez, C, Xavier, DJ et al.. Highly potent and selective aryl-1,2,3-triazolyl benzylpiperidine inhibitors toward butyrylcholinesterase in Alzheimer's disease. Bioorg Med Chem. 2019;27 (6):931-943. doi: 10.1016/j.bmc.2018.12.030. PubMed PMID:30765302 .
  44. Silva, VLM, Silva, AMS, Claramunt, RM, Sanz, D, Infantes, L, Martínez-López, Á et al.. An Example of Polynomial Expansion: The Reaction of 3(5)-Methyl-1H-Pyrazole with Chloroform and Characterization of the Four Isomers. Molecules. 2019;24 (3):. doi: 10.3390/molecules24030568. PubMed PMID:30720743 PubMed Central PMC6384863.
  45. González-Naranjo, P, Pérez-Macias, N, Pérez, C, Roca, C, Vaca, G, Girón, R et al.. Indazolylketones as new multitarget cannabinoid drugs. Eur J Med Chem. 2019;166 :90-107. doi: 10.1016/j.ejmech.2019.01.030. PubMed PMID:30685536 .
  46. Trujillo, C, Alkorta, I, Elguero, J, Sánchez-Sanz, G. Cooperative Effects in Weak Interactions: Enhancement of Tetrel Bonds by Intramolecular Hydrogen Bonds. Molecules. 2019;24 (2):. doi: 10.3390/molecules24020308. PubMed PMID:30654469 PubMed Central PMC6359400.
  47. Pellico, J, Fernández-Barahona, I, Benito, M, Gaitán-Simón, Á, Gutiérrez, L, Ruiz-Cabello, J et al.. Unambiguous detection of atherosclerosis using bioorthogonal nanomaterials. Nanomedicine. 2019;17 :26-35. doi: 10.1016/j.nano.2018.12.015. PubMed PMID:30654185 .
  48. Ferreira-Ramos, AS, Li, C, Eydoux, C, Contreras, JM, Morice, C, Quérat, G et al.. Approved drugs screening against the nsP1 capping enzyme of Venezuelan equine encephalitis virus using an immuno-based assay. Antiviral Res. 2019;163 :59-69. doi: 10.1016/j.antiviral.2019.01.003. PubMed PMID:30639438 .
  49. Vessally, E, Alkorta, I, Ahmadi, S, Mohammadi, R, Hosseinian, A. A DFT study on nanocones, nanotubes (4,0), nanosheets and fullerene C60 as anodes in Mg-ion batteries. RSC Adv. 2019;9 (2):853-862. doi: 10.1039/c8ra06031b. PubMed PMID:35517631 PubMed Central PMC9059540.
  50. Marín-Luna, M, Claramunt, RM, Nieto, CI, Alkorta, I, Elguero, J, Reviriego, F et al.. A theoretical NMR study of polymorphism in crystal structures of azoles and benzazoles. Magn Reson Chem. 2019;57 (6):275-284. doi: 10.1002/mrc.4824. PubMed PMID:30604430 .
  51. Alkorta, I, Mata, I, Molins, E, Espinosa, E. Energetic, Topological and Electric Field Analyses of Cation-Cation Nucleic Acid Interactions in Watson-Crick Disposition. Chemphyschem. 2019;20 (1):148-158. doi: 10.1002/cphc.201800878. PubMed PMID:30412344 .
  52. Martín-Ruíz, M, Uranga, JA, Mosinska, P, Fichna, J, Nurgali, K, Martín-Fontelles, MI et al.. Alterations of colonic sensitivity and gastric dysmotility after acute cisplatin and granisetron. Neurogastroenterol Motil. 2019;31 (3):e13499. doi: 10.1111/nmo.13499. PubMed PMID:30402956 .
  53. Sciú, ML, Sebastián-Pérez, V, Martinez-Gonzalez, L, Benitez, R, Perez, DI, Pérez, C et al.. Computer-aided molecular design of pyrazolotriazines targeting glycogen synthase kinase 3. J Enzyme Inhib Med Chem. 2019;34 (1):87-96. doi: 10.1080/14756366.2018.1530223. PubMed PMID:30362380 PubMed Central PMC6211276.
  54. Páez, JA, Campillo, NE. Innovative Therapeutic Potential of Cannabinoid Receptors as Targets in Alzheimer's Disease and Less Well-Known Diseases. Curr Med Chem. 2019;26 (18):3300-3340. doi: 10.2174/0929867325666180226095132. PubMed PMID:29484980 .
Search PubMed
  1. Quaglio, D, Zhdanovskaya, N, Tobajas, G, Cuartas, V, Balducci, S, Christodoulou, MS et al.. Chalcones and Chalcone-mimetic Derivatives as Notch Inhibitors in a Model of T-cell Acute Lymphoblastic Leukemia. ACS Med Chem Lett. 2019;10 (4):639-643. doi: 10.1021/acsmedchemlett.8b00608. PubMed PMID:30996810 PubMed Central PMC6466818.
  2. de Andrade, P, Mantoani, SP, Gonçalves Nunes, PS, Magadán, CR, Pérez, C, Xavier, DJ et al.. Highly potent and selective aryl-1,2,3-triazolyl benzylpiperidine inhibitors toward butyrylcholinesterase in Alzheimer's disease. Bioorg Med Chem. 2019;27 (6):931-943. doi: 10.1016/j.bmc.2018.12.030. PubMed PMID:30765302 .
  3. Zuñiga, FJ, Cruz-Cabeza, AJ, Aretxabaleta, XM, de la Pinta, N, Breczewski, T, Quesada-Moreno, MM et al.. Conformational aspects of polymorphs and phases of 2-propyl-1H-benzimidazole. IUCrJ. 2018;5 (Pt 6):706-715. doi: 10.1107/S2052252518011685. PubMed PMID:30443355 PubMed Central PMC6211527.
  4. Alkorta, I, Mata, I, Molins, E, Espinosa, E. Energetic, Topological and Electric Field Analyses of Cation-Cation Nucleic Acid Interactions in Watson-Crick Disposition. Chemphyschem. 2019;20 (1):148-158. doi: 10.1002/cphc.201800878. PubMed PMID:30412344 .
  5. Martín-Ruíz, M, Uranga, JA, Mosinska, P, Fichna, J, Nurgali, K, Martín-Fontelles, MI et al.. Alterations of colonic sensitivity and gastric dysmotility after acute cisplatin and granisetron. Neurogastroenterol Motil. 2019;31 (3):e13499. doi: 10.1111/nmo.13499. PubMed PMID:30402956 .
  6. Bonache, MA, Moreno-Fernández, S, Miguel, M, Sabater-Muñoz, B, González-Muñiz, R. Small Library of Triazolyl Polyphenols Correlating Antioxidant Activity and Stability with Number and Position of Hydroxyl Groups. ACS Comb Sci. 2018;20 (12):694-699. doi: 10.1021/acscombsci.8b00118. PubMed PMID:30372022 .
  7. Pérez de Vega, MJ, Ferrer-Montiel, A, González-Muñiz, R. Recent progress in non-opioid analgesic peptides. Arch Biochem Biophys. 2018;660 :36-52. doi: 10.1016/j.abb.2018.10.011. PubMed PMID:30342013 .
  8. de Las Rivas, M, Paul Daniel, EJ, Coelho, H, Lira-Navarrete, E, Raich, L, Compañón, I et al.. Structural and Mechanistic Insights into the Catalytic-Domain-Mediated Short-Range Glycosylation Preferences of GalNAc-T4. ACS Cent Sci. 2018;4 (9):1274-1290. doi: 10.1021/acscentsci.8b00488. PubMed PMID:30276263 PubMed Central PMC6161044.
  9. Uriarte, I, Insausti, A, Cocinero, EJ, Jabri, A, Kleiner, I, Mouhib, H et al.. Competing Dispersive Interactions: From Small Energy Differences to Large Structural Effects in Methyl Jasmonate and Zingerone. J Phys Chem Lett. 2018;9 (20):5906-5914. doi: 10.1021/acs.jpclett.8b02339. PubMed PMID:30234988 .
  10. Fonseca-Berzal, C, Arán, VJ, Escario, JA, Gómez-Barrio, A. Experimental models in Chagas disease: a review of the methodologies applied for screening compounds against Trypanosoma cruzi. Parasitol Res. 2018;117 (11):3367-3380. doi: 10.1007/s00436-018-6084-3. PubMed PMID:30232605 .
  11. Alkorta, I, Legon, AC. An Ab Initio Investigation of the Geometries and Binding Strengths of Tetrel-, Pnictogen-, and Chalcogen-Bonded Complexes of CO₂, N₂O, and CS₂ with Simple Lewis Bases: Some Generalizations. Molecules. 2018;23 (9):. doi: 10.3390/molecules23092250. PubMed PMID:30181450 PubMed Central PMC6225110.
  12. Camarasa, MJ. Prodrugs of Nucleoside Triphosphates as a Sound and Challenging Approach: A Pioneering Work That Opens a New Era in the Direct Intracellular Delivery of Nucleoside Triphosphates. ChemMedChem. 2018;13 (18):1885-1889. doi: 10.1002/cmdc.201800454. PubMed PMID:30152096 .
  13. Dardonville, C. Automated techniques in pKa determination: Low, medium and high-throughput screening methods. Drug Discov Today Technol. 2018;27 :49-58. doi: 10.1016/j.ddtec.2018.04.001. PubMed PMID:30103863 .
  14. Gandini, A, Bartolini, M, Tedesco, D, Martinez-Gonzalez, L, Roca, C, Campillo, NE et al.. Tau-Centric Multitarget Approach for Alzheimer's Disease: Development of First-in-Class Dual Glycogen Synthase Kinase 3β and Tau-Aggregation Inhibitors. J Med Chem. 2018;61 (17):7640-7656. doi: 10.1021/acs.jmedchem.8b00610. PubMed PMID:30078314 .
  15. Uranga, JA, Vera, G, Abalo, R. Cannabinoid pharmacology and therapy in gut disorders. Biochem Pharmacol. 2018;157 :134-147. doi: 10.1016/j.bcp.2018.07.048. PubMed PMID:30076849 .
  16. Morales, P, Goya, P, Jagerovic, N. Emerging strategies targeting CB2 cannabinoid receptor: Biased agonism and allosterism. Biochem Pharmacol. 2018;157 :8-17. doi: 10.1016/j.bcp.2018.07.031. PubMed PMID:30055149 .
  17. Estrada Valencia, M, Herrera-Arozamena, C, de Andrés, L, Pérez, C, Morales-García, JA, Pérez-Castillo, A et al.. Neurogenic and neuroprotective donepezil-flavonoid hybrids with sigma-1 affinity and inhibition of key enzymes in Alzheimer's disease. Eur J Med Chem. 2018;156 :534-553. doi: 10.1016/j.ejmech.2018.07.026. PubMed PMID:30025348 .
  18. Silva, VLM, Elguero, J, Silva, AMS. Current progress on antioxidants incorporating the pyrazole core. Eur J Med Chem. 2018;156 :394-429. doi: 10.1016/j.ejmech.2018.07.007. PubMed PMID:30015075 .
  19. López-Gómez, L, Díaz-Ruano, S, Girón, R, López-Pérez, AE, Vera, G, Herradón Pliego, E et al.. Preclinical evaluation of the effects on the gastrointestinal tract of the antineoplastic drug vincristine repeatedly administered to rats. Neurogastroenterol Motil. 2018;30 (11):e13399. doi: 10.1111/nmo.13399. PubMed PMID:29971865 .
  20. Montero-Campillo, MM, Alkorta, I, Elguero, J. Enhancement of Thermodynamic Gas-Phase Acidity and Basicity of Water by Means of Secondary Interactions. Chemphyschem. 2018;19 (19):2486-2491. doi: 10.1002/cphc.201800518. PubMed PMID:29944196 .
  21. Jiménez, A, García, P, de la Puente, S, Madrona, A, Camarasa, MJ, Pérez-Pérez, MJ et al.. A Novel Class of Cationic and Non-Peptidic Small Molecules as Hits for the Development of Antimicrobial Agents. Molecules. 2018;23 (7):. doi: 10.3390/molecules23071513. PubMed PMID:29932141 PubMed Central PMC6099707.
  22. Albreht, A, Vovk, I, Mavri, J, Marco-Contelles, J, Ramsay, RR. Evidence for a Cyanine Link Between Propargylamine Drugs and Monoamine Oxidase Clarifies the Inactivation Mechanism. Front Chem. 2018;6 :169. doi: 10.3389/fchem.2018.00169. PubMed PMID:29892597 PubMed Central PMC5985292.
  23. Roca, C, Requena, C, Sebastián-Pérez, V, Malhotra, S, Radoux, C, Pérez, C et al.. Identification of new allosteric sites and modulators of AChE through computational and experimental tools. J Enzyme Inhib Med Chem. 2018;33 (1):1034-1047. doi: 10.1080/14756366.2018.1476502. PubMed PMID:29873262 PubMed Central PMC6010107.
  24. Figueiro-Silva, J, Antequera, D, Pascual, C, de la Fuente Revenga, M, Volt, H, Acuña-Castroviejo, D et al.. The Melatonin Analog IQM316 May Induce Adult Hippocampal Neurogenesis and Preserve Recognition Memories in Mice. Cell Transplant. 2018;27 (3):423-437. doi: 10.1177/0963689717721217. PubMed PMID:29873251 PubMed Central PMC6038050.
  25. Gómez de Cedrón, M, Vargas, T, Madrona, A, Jiménez, A, Pérez-Pérez, MJ, Quintela, JC et al.. Novel Polyphenols That Inhibit Colon Cancer Cell Growth Affecting Cancer Cell Metabolism. J Pharmacol Exp Ther. 2018;366 (2):377-389. doi: 10.1124/jpet.118.248278. PubMed PMID:29871992 .
  26. Alkorta, I, Montero-Campillo, MM, Elguero, J, Yáñez, M, Mó, O. Complexes between neutral oxyacid beryllium salts and dihydrogen: a possible way for hydrogen storage?. Dalton Trans. 2018;47 (36):12516-12520. doi: 10.1039/c8dt01679h. PubMed PMID:29868671 .
  27. Herrera, JL, Ordoñez-Gutierrez, L, Fabrias, G, Casas, J, Morales, A, Hernandez, G et al.. Ovarian Function Modulates the Effects of Long-Chain Polyunsaturated Fatty Acids on the Mouse Cerebral Cortex. Front Cell Neurosci. 2018;12 :103. doi: 10.3389/fncel.2018.00103. PubMed PMID:29740285 PubMed Central PMC5928148.
  28. Del Cerro, P, Alquézar, C, Bartolomé, F, González-Naranjo, P, Pérez, C, Carro, E et al.. Activation of the Cannabinoid Type 2 Receptor by a Novel Indazole Derivative Normalizes the Survival Pattern of Lymphoblasts from Patients with Late-Onset Alzheimer's Disease. CNS Drugs. 2018;32 (6):579-591. doi: 10.1007/s40263-018-0515-7. PubMed PMID:29736745 .
  29. Montero-Campillo, MM, Mó, O, Yáñez, M, Alkorta, I, Elguero, J. Be- and Mg-Based Electron and Anion Sponges. Chemphyschem. 2018;19 (14):1701-1706. doi: 10.1002/cphc.201800292. PubMed PMID:29683556 .
  30. Alkorta, I, Elguero, J, Del Bene, JE. Complexes of O=C=S with Nitrogen Bases: Chalcogen Bonds, Tetrel Bonds, and Other Secondary Interactions. Chemphyschem. 2018; :. doi: 10.1002/cphc.201800217. PubMed PMID:29663617 .
  31. Del Bene, JE, Elguero, J, Alkorta, I. Complexes of CO₂ with the Azoles: Tetrel Bonds, Hydrogen Bonds and Other Secondary Interactions. Molecules. 2018;23 (4):. doi: 10.3390/molecules23040906. PubMed PMID:29662005 PubMed Central PMC6017967.
  32. Fonseca-Berzal, C, Ibáñez-Escribano, A, Vela, N, Cumella, J, Nogal-Ruiz, JJ, Escario, JA et al.. Antichagasic, Leishmanicidal, and Trichomonacidal Activity of 2-Benzyl-5-nitroindazole-Derived Amines. ChemMedChem. 2018;13 (12):1246-1259. doi: 10.1002/cmdc.201800084. PubMed PMID:29624912 .
  33. Nurgali, K, Jagoe, RT, Abalo, R. Editorial: Adverse Effects of Cancer Chemotherapy: Anything New to Improve Tolerance and Reduce Sequelae?. Front Pharmacol. 2018;9 :245. doi: 10.3389/fphar.2018.00245. PubMed PMID:29623040 PubMed Central PMC5874321.
  34. Farrán, MÁ, Bonet, MÁ, Claramunt, RM, Torralba, MC, Alkorta, I, Elguero, J et al.. The structures of 1,4-diaryl-5-trifluoromethyl-1H-1,2,3-triazoles related to J147, a drug for treating Alzheimer's disease. Acta Crystallogr C Struct Chem. 2018;74 (Pt 4):513-522. doi: 10.1107/S2053229618004394. PubMed PMID:29620036 .
  35. Meneses-Marcel, A, Marrero-Ponce, Y, Ibáñez-Escribano, A, Gómez-Barrio, A, Escario, JA, Barigye, SJ et al.. Drug repositioning for novel antitrichomonas from known antiprotozoan drugs using hierarchical screening. Future Med Chem. 2018;10 (8):863-878. doi: 10.4155/fmc-2016-0211. PubMed PMID:29589477 .
  36. Ebiloma, GU, Ayuga, TD, Balogun, EO, Gil, LA, Donachie, A, Kaiser, M et al.. Inhibition of trypanosome alternative oxidase without its N-terminal mitochondrial targeting signal (ΔMTS-TAO) by cationic and non-cationic 4-hydroxybenzoate and 4-alkoxybenzaldehyde derivatives active against T. brucei and T. congolense. Eur J Med Chem. 2018;150 :385-402. doi: 10.1016/j.ejmech.2018.02.075. PubMed PMID:29544150 .
  37. Montero-Campillo, MM, Alkorta, I, Elguero, J. Fostering the Basic Instinct of Boron in Boron-Beryllium Interactions. J Phys Chem A. 2018;122 (12):3313-3319. doi: 10.1021/acs.jpca.8b01551. PubMed PMID:29537845 .
  38. Benek, O, Hroch, L, Aitken, L, Gunn-Moore, F, Vinklarova, L, Kuca, K et al.. 1-(Benzo[d]thiazol-2-yl)-3-phenylureas as dual inhibitors of casein kinase 1 and ABAD enzymes for treatment of neurodegenerative disorders. J Enzyme Inhib Med Chem. 2018;33 (1):665-670. doi: 10.1080/14756366.2018.1445736. PubMed PMID:29536773 PubMed Central PMC6009902.
  39. Bort, A, Quesada, S, Ramos-Torres, Á, Gargantilla, M, Priego, EM, Raynal, S et al.. Identification of a novel 2-oxindole fluorinated derivative as in vivo antitumor agent for prostate cancer acting via AMPK activation. Sci Rep. 2018;8 (1):4370. doi: 10.1038/s41598-018-22690-2. PubMed PMID:29531259 PubMed Central PMC5847527.
  40. de Castro, S, Camarasa, MJ. Polypharmacology in HIV inhibition: can a drug with simultaneous action against two relevant targets be an alternative to combination therapy?. Eur J Med Chem. 2018;150 :206-227. doi: 10.1016/j.ejmech.2018.03.007. PubMed PMID:29529501 .
  41. Bueno, O, Estévez Gallego, J, Martins, S, Prota, AE, Gago, F, Gómez-SanJuan, A et al.. High-affinity ligands of the colchicine domain in tubulin based on a structure-guided design. Sci Rep. 2018;8 (1):4242. doi: 10.1038/s41598-018-22382-x. PubMed PMID:29523799 PubMed Central PMC5844890.
  42. Mosinska, P, Abalo, R. Young GI angle: Boosting your career development with fellowship experience. United European Gastroenterol J. 2018;6 (2):331-332. doi: 10.1177/2050640618760408. PubMed PMID:29511563 PubMed Central PMC5833234.
  43. Ruiz-Santaquiteria, M, de Castro, S, Toro, MA, de Lucio, H, Gutiérrez, KJ, Sánchez-Murcia, PA et al.. Trypanothione reductase inhibition and anti-leishmanial activity of all-hydrocarbon stapled α-helical peptides with improved proteolytic stability. Eur J Med Chem. 2018;149 :238-247. doi: 10.1016/j.ejmech.2018.02.071. PubMed PMID:29501944 .
  44. Del Bene, JE, Alkorta, I, Elguero, J. Hydrogen and Halogen Bonding in Cyclic FH(4- n):FCl n Complexes, for n = 0-4. J Phys Chem A. 2018;122 (9):2587-2597. doi: 10.1021/acs.jpca.8b00236. PubMed PMID:29485863 .
  45. Bueno, O, Tobajas, G, Quesada, E, Estévez-Gallego, J, Noppen, S, Camarasa, MJ et al.. Conformational mimetics of the α-methyl chalcone TUB091 binding tubulin: Design, synthesis and antiproliferative activity. Eur J Med Chem. 2018;148 :337-348. doi: 10.1016/j.ejmech.2018.02.019. PubMed PMID:29471122 .
  46. Trujillo, C, Goya, P, Rozas, I. Study of Meldrum's Acid Cyclization Reactions. J Phys Chem A. 2018;122 (9):2535-2541. doi: 10.1021/acs.jpca.7b11818. PubMed PMID:29465244 .
  47. Gómez-SanJuan, A, Gamo, AM, Delang, L, Pérez-Sánchez, A, Amrun, SN, Abdelnabi, R et al.. Inhibition of the Replication of Different Strains of Chikungunya Virus by 3-Aryl-[1,2,3]triazolo[4,5- d]pyrimidin-7(6 H)-ones. ACS Infect Dis. 2018;4 (4):605-619. doi: 10.1021/acsinfecdis.7b00219. PubMed PMID:29406692 .
  48. Alkorta, I, Montero-Campillo, MM, Elguero, J, Yáñez, M, Mó, O. Trapping One Electron between Three Beryllium Atoms: Very Strong One-Electron Three-Center Bonds. Chemphyschem. 2018;19 (9):1068-1074. doi: 10.1002/cphc.201701240. PubMed PMID:29377547 .
  49. Ma, YT, Yang, Y, Cai, P, Sun, DY, Sánchez-Murcia, PA, Zhang, XY et al.. A Series of Enthalpically Optimized Docetaxel Analogues Exhibiting Enhanced Antitumor Activity and Water Solubility. J Nat Prod. 2018;81 (3):524-533. doi: 10.1021/acs.jnatprod.7b00857. PubMed PMID:29359935 .
  50. Siverio-Mota, D, Andujar, I, Marrero-Ponce, Y, Giner, RM, Diaz-Mendoza, C, Paba, GM et al.. Anti-Inflammatory Activity and Cheminformatics Analysis of New Poten t 2-Substituted 1-Methyl-5-Nitroindazolinones. Curr Top Med Chem. 2018;17 (30):3236-3248. doi: 10.2174/1568026618666180119125255. PubMed PMID:29357800 .
  51. Chierrito, TPC, Pedersoli-Mantoani, S, Roca, C, Sebastian-Pérez, V, Martínez-Gonzalez, L, Pérez, DI et al.. Chameleon-like behavior of indolylpiperidines in complex with cholinesterases targets: Potent butyrylcholinesterase inhibitors. Eur J Med Chem. 2018;145 :431-444. doi: 10.1016/j.ejmech.2018.01.007. PubMed PMID:29335209 .
  52. Alkorta, I, Martín-Fernández, C, Montero-Campillo, MM, Elguero, J. Hydrogen-Bonding Acceptor Character of Be3, the Beryllium Three-Membered Ring. J Phys Chem A. 2018;122 (5):1472-1478. doi: 10.1021/acs.jpca.7b11952. PubMed PMID:29320188 .
  53. Montero-Campillo, MM, Sanz, P, Mó, O, Yáñez, M, Alkorta, I, Elguero, J et al.. Alkaline-earth (Be, Mg and Ca) bonds at the origin of huge acidity enhancements. Phys Chem Chem Phys. 2018;20 (4):2413-2420. doi: 10.1039/c7cp07891a. PubMed PMID:29308808 .
  54. Uranga, JA, Castro, M, Abalo, R. Guanylate Cyclase C: A Current Hot Target, from Physiology to Pathology. Curr Med Chem. 2018;25 (16):1879-1908. doi: 10.2174/0929867325666171205150310. PubMed PMID:29210639 .
  55. Balsera, B, Mulet, J, Sala, S, Sala, F, de la Torre-Martínez, R, González-Rodríguez, S et al.. Amino acid and peptide prodrugs of diphenylpropanones positive allosteric modulators of α7 nicotinic receptors with analgesic activity. Eur J Med Chem. 2018;143 :157-165. doi: 10.1016/j.ejmech.2017.10.083. PubMed PMID:29174812 .
  56. Martín-Fernández, C, Montero-Campillo, MM, Alkorta, I, Yáñez, M, Mó, O, Elguero, J et al.. Large Proton-Affinity Enhancements Triggered by Noncovalent Interactions. Chemistry. 2018;24 (8):1971-1977. doi: 10.1002/chem.201705047. PubMed PMID:29144560 .
  57. Alkorta, I, Thacker, JCR, Popelier, PLA. An interacting quantum atom study of model SN 2 reactions (X- ···CH3 X, X = F, Cl, Br, and I). J Comput Chem. 2018;39 (10):546-556. doi: 10.1002/jcc.25098. PubMed PMID:29125196 PubMed Central PMC5836863.
  58. Marín-Luna, M, Alkorta, I, Elguero, J. A theoretical NMR study of selected benzazoles: Comparison of GIPAW and GIAO-PCM (DMSO) calculations. Magn Reson Chem. 2018;56 (3):164-171. doi: 10.1002/mrc.4674. PubMed PMID:29077221 .
Search PubMed
  1. Alkorta, I, Silva, AF, Popelier, PLA. An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study of the Halogen Bond with Explicit Analysis of Electron Correlation. Molecules. 2020;25 (11):. doi: 10.3390/molecules25112674. PubMed PMID:32526931 PubMed Central PMC7321288.
  2. Moreno, C, Oliveras, A, Bartolucci, C, Muñoz, C, de la Cruz, A, Peraza, DA et al.. Corrigendum to Supplemental Material: 'D242N, a KV7.1 LQTS mutation uncovers a key residue for IKs voltage dependence' [Journal of Molecular and Cellular Cardiology, Volume 110, September 2017, Pages 61-69]. J Mol Cell Cardiol. 2019;128 :25. doi: 10.1016/j.yjmcc.2019.01.014. PubMed PMID:30682566 .
  3. Silva, VLM, Elguero, J, Silva, AMS. Current progress on antioxidants incorporating the pyrazole core. Eur J Med Chem. 2018;156 :394-429. doi: 10.1016/j.ejmech.2018.07.007. PubMed PMID:30015075 .
  4. Brea, O, Mó, O, Yáñez, M, Montero-Campillo, MM, Alkorta, I, Elguero, J et al.. Are beryllium-containing biphenyl derivatives efficient anion sponges?. J Mol Model. 2017;24 (1):16. doi: 10.1007/s00894-017-3551-1. PubMed PMID:29256024 .
  5. Balsera, B, Mulet, J, Sala, S, Sala, F, de la Torre-Martínez, R, González-Rodríguez, S et al.. Amino acid and peptide prodrugs of diphenylpropanones positive allosteric modulators of α7 nicotinic receptors with analgesic activity. Eur J Med Chem. 2018;143 :157-165. doi: 10.1016/j.ejmech.2017.10.083. PubMed PMID:29174812 .
  6. García-Pérez, D, López, C, Claramunt, RM, Alkorta, I, Elguero, J. 19F-NMR Diastereotopic Signals in Two N-CHF₂ Derivatives of (4S,7R)-7,8,8-Trimethyl-4,5,6,7-tetrahydro-4,7-methano-2H-indazole. Molecules. 2017;22 (11):. doi: 10.3390/molecules22112003. PubMed PMID:29149081 PubMed Central PMC6150283.
  7. Balsera, B, Bonache, MÁ, Reille-Seroussi, M, Gagey-Eilstein, N, Vidal, M, González-Muñiz, R et al.. Disrupting VEGF-VEGFR1 Interaction: De Novo Designed Linear Helical Peptides to Mimic the VEGF13-25 Fragment. Molecules. 2017;22 (11):. doi: 10.3390/molecules22111846. PubMed PMID:29143774 PubMed Central PMC6150346.
  8. Del Bene, JE, Alkorta, I, Elguero, J. Halogen Bonding Involving CO and CS with Carbon as the Electron Donor. Molecules. 2017;22 (11):. doi: 10.3390/molecules22111955. PubMed PMID:29137153 PubMed Central PMC6150174.
  9. Alkorta, I, Thacker, JCR, Popelier, PLA. An interacting quantum atom study of model SN 2 reactions (X- ···CH3 X, X = F, Cl, Br, and I). J Comput Chem. 2018;39 (10):546-556. doi: 10.1002/jcc.25098. PubMed PMID:29125196 PubMed Central PMC5836863.
  10. Marín-Luna, M, Alkorta, I, Elguero, J. A theoretical NMR study of selected benzazoles: Comparison of GIPAW and GIAO-PCM (DMSO) calculations. Magn Reson Chem. 2018;56 (3):164-171. doi: 10.1002/mrc.4674. PubMed PMID:29077221 .
  11. Alkorta, I, Legon, AC. Nucleophilicities of Lewis Bases B and Electrophilicities of Lewis Acids A Determined from the Dissociation Energies of Complexes B⋯A Involving Hydrogen Bonds, Tetrel Bonds, Pnictogen Bonds, Chalcogen Bonds and Halogen Bonds. Molecules. 2017;22 (10):. doi: 10.3390/molecules22101786. PubMed PMID:29065546 PubMed Central PMC6151704.
  12. Del Bene, JE, Alkorta, I, Elguero, J. Carbon-Carbon Bonding between Nitrogen Heterocyclic Carbenes and CO2. J Phys Chem A. 2017;121 (42):8136-8146. doi: 10.1021/acs.jpca.7b08393. PubMed PMID:29035527 .
  13. Uliassi, E, Fiorani, G, Krauth-Siegel, RL, Bergamini, C, Fato, R, Bianchini, G et al.. Crassiflorone derivatives that inhibit Trypanosoma brucei glyceraldehyde-3-phosphate dehydrogenase (TbGAPDH) and Trypanosoma cruzi trypanothione reductase (TcTR) and display trypanocidal activity. Eur J Med Chem. 2017;141 :138-148. doi: 10.1016/j.ejmech.2017.10.005. PubMed PMID:29031061 .
  14. de Lucio, H, Gamo, AM, Ruiz-Santaquiteria, M, de Castro, S, Sánchez-Murcia, PA, Toro, MA et al.. Improved proteolytic stability and potent activity against Leishmania infantum trypanothione reductase of α/β-peptide foldamers conjugated to cell-penetrating peptides. Eur J Med Chem. 2017;140 :615-623. doi: 10.1016/j.ejmech.2017.09.032. PubMed PMID:29017116 .
  15. Chalanchi, SM, Alkorta, I, Elguero, J, Quiñonero, D. Hydrogen Bond versus Halogen Bond in Cation-Cation Complexes: Effect of the Solvent. Chemphyschem. 2017;18 (23):3462-3468. doi: 10.1002/cphc.201700819. PubMed PMID:28881408 .
  16. Martín-Fernández, C, Montero-Campillo, MM, Alkorta, I, Elguero, J. Modulating the Proton Affinity of Silanol and Siloxane Derivatives by Tetrel Bonds. J Phys Chem A. 2017;121 (39):7424-7431. doi: 10.1021/acs.jpca.7b07886. PubMed PMID:28880555 .
  17. García, AM, Brea, J, González-García, A, Pérez, C, Cadavid, MI, Loza, MI et al.. Targeting PDE10A GAF Domain with Small Molecules: A Way for Allosteric Modulation with Anti-Inflammatory Effects. Molecules. 2017;22 (9):. doi: 10.3390/molecules22091472. PubMed PMID:28869560 PubMed Central PMC6151459.
  18. Chierrito, TPC, Pedersoli-Mantoani, S, Roca, C, Requena, C, Sebastian-Perez, V, Castillo, WO et al.. From dual binding site acetylcholinesterase inhibitors to allosteric modulators: A new avenue for disease-modifying drugs in Alzheimer's disease. Eur J Med Chem. 2017;139 :773-791. doi: 10.1016/j.ejmech.2017.08.051. PubMed PMID:28863358 .
  19. Bautista-Aguilera, ÓM, Hagenow, S, Palomino-Antolin, A, Farré-Alins, V, Ismaili, L, Joffrin, PL et al.. Multitarget-Directed Ligands Combining Cholinesterase and Monoamine Oxidase Inhibition with Histamine H3 R Antagonism for Neurodegenerative Diseases. Angew Chem Int Ed Engl. 2017;56 (41):12765-12769. doi: 10.1002/anie.201706072. PubMed PMID:28861918 .
  20. Buralli, GJ, Duarte, DJR, Peruchena, NM, Alkorta, I. Simultaneous Occurrence of Quadruple Lewis Acid-Base Interactions between Selenium Atoms in Selenocarbonyl Dimers. Chemphyschem. 2017;18 (23):3498-3503. doi: 10.1002/cphc.201700682. PubMed PMID:28851102 .
  21. Montero-Campillo, MM, Corral, I, Mó, O, Yáñez, M, Alkorta, I, Elguero, J et al.. Beryllium-based fluorenes as efficient anion sponges. Phys Chem Chem Phys. 2017;19 (34):23052-23059. doi: 10.1039/c7cp03664g. PubMed PMID:28817150 .
  22. Veitía, MS, Mota, DS, Lerari, V, Marín, M, Giner, RM, Muro, LV et al.. Fishing Anti-Inflammatories from Known Drugs: In Silico Repurposing, Design, Synthesis and Biological Evaluation of Bisacodyl Analogues. Curr Top Med Chem. 2017; :. doi: 10.2174/1568026617666170817161953. PubMed PMID:28816107 .
  23. Lago-Fernandez, A, Redondo, V, Hernandez-Folgado, L, Figuerola-Asencio, L, Jagerovic, N. New Methods for the Synthesis of Cannabidiol Derivatives. Methods Enzymol. 2017;593 :237-257. doi: 10.1016/bs.mie.2017.05.006. PubMed PMID:28750806 .
  24. Moreno, C, Oliveras, A, Bartolucci, C, Muñoz, C, de la Cruz, A, Peraza, DA et al.. D242N, a KV7.1 LQTS mutation uncovers a key residue for IKs voltage dependence. J Mol Cell Cardiol. 2017;110 :61-69. doi: 10.1016/j.yjmcc.2017.07.009. PubMed PMID:28739325 .
  25. Montero-Campillo, MM, Alkorta, I, Elguero, J. Activation of Dinitrogen as A Dipolarophile in 1,3-Dipolar Cycloadditions: A Theoretical Study Using Nitrile Imines as "Octet" 1,3-Dipoles. Sci Rep. 2017;7 (1):6115. doi: 10.1038/s41598-017-05708-z. PubMed PMID:28733626 PubMed Central PMC5522451.
  26. Morales-García, JA, de la Fuente Revenga, M, Alonso-Gil, S, Rodríguez-Franco, MI, Feilding, A, Perez-Castillo, A et al.. The alkaloids of Banisteriopsis caapi, the plant source of the Amazonian hallucinogen Ayahuasca, stimulate adult neurogenesis in vitro. Sci Rep. 2017;7 (1):5309. doi: 10.1038/s41598-017-05407-9. PubMed PMID:28706205 PubMed Central PMC5509699.
  27. Quesada-Moreno, MM, Cruz-Cabeza, AJ, Avilés-Moreno, JR, Cabildo, P, Claramunt, RM, Alkorta, I et al.. The Curious Case of 2-Propyl-1H-benzimidazole in the Solid State: An Experimental and Theoretical Study. J Phys Chem A. 2017;121 (30):5665-5674. doi: 10.1021/acs.jpca.7b05220. PubMed PMID:28700240 .
  28. Gigante, A, Gómez-SanJuan, A, Delang, L, Li, C, Bueno, O, Gamo, AM et al.. Antiviral activity of [1,2,3]triazolo[4,5-d]pyrimidin-7(6H)-ones against chikungunya virus targeting the viral capping nsP1. Antiviral Res. 2017;144 :216-222. doi: 10.1016/j.antiviral.2017.06.003. PubMed PMID:28619679 .
  29. Palomo, V, Perez, DI, Roca, C, Anderson, C, Rodríguez-Muela, N, Perez, C et al.. Subtly Modulating Glycogen Synthase Kinase 3 β: Allosteric Inhibitor Development and Their Potential for the Treatment of Chronic Diseases. J Med Chem. 2017;60 (12):4983-5001. doi: 10.1021/acs.jmedchem.7b00395. PubMed PMID:28548834 .
  30. Ponzoni, I, Sebastián-Pérez, V, Requena-Triguero, C, Roca, C, Martínez, MJ, Cravero, F et al.. Hybridizing Feature Selection and Feature Learning Approaches in QSAR Modeling for Drug Discovery. Sci Rep. 2017;7 (1):2403. doi: 10.1038/s41598-017-02114-3. PubMed PMID:28546583 PubMed Central PMC5445096.
  31. Nieto, CI, Claramunt, RM, Torralba, MC, Torres, MR, Elguero, J. Crystal structure of (1Z,4Z)-2,4-dimethyl-3H-benzo[b][1,4]diazepine. Acta Crystallogr E Crystallogr Commun. 2017;73 (Pt 5):647-650. doi: 10.1107/S2056989017004972. PubMed PMID:28529767 PubMed Central PMC5418775.
  32. Del Bene, JE, Alkorta, I, Elguero, J. Carbenes as Electron-Pair Donors To CO2 for C···C Tetrel Bonds and C-C Covalent Bonds. J Phys Chem A. 2017;121 (20):4039-4047. doi: 10.1021/acs.jpca.7b03405. PubMed PMID:28510435 .
  33. Alkorta, I, Montero-Campillo, MM, Elguero, J. Trapping CO2 by Adduct Formation with Nitrogen Heterocyclic Carbenes (NHCs): A Theoretical Study. Chemistry. 2017;23 (44):10604-10609. doi: 10.1002/chem.201701444. PubMed PMID:28509430 .
  34. Guerra, A, Gonzalez-Naranjo, P, Campillo, NE, Varela, J, Lavaggi, ML, Merlino, A et al.. Novel Imidazo[4,5-c][1,2,6]thiadiazine 2,2-dioxides as antiproliferative trypanosoma cruzi drugs: Computational screening from neural network, synthesis and in vivo biological properties. Eur J Med Chem. 2017;136 :223-234. doi: 10.1016/j.ejmech.2017.04.075. PubMed PMID:28499168 .
  35. Ruiz-Santaquiteria, M, Sánchez-Murcia, PA, Toro, MA, de Lucio, H, Gutiérrez, KJ, de Castro, S et al.. First example of peptides targeting the dimer interface of Leishmania infantum trypanothione reductase with potent in vitro antileishmanial activity. Eur J Med Chem. 2017;135 :49-59. doi: 10.1016/j.ejmech.2017.04.020. PubMed PMID:28431354 .
  36. Del Bene, JE, Alkorta, I, Elguero, J. Carbenes as Electron-Pair Donors for P⋅⋅⋅C Pnicogen Bonds. Chemphyschem. 2017;18 (12):1597-1610. doi: 10.1002/cphc.201700187. PubMed PMID:28346735 .
  37. Ramírez, I, Pantrigo, JJ, Montemayor, AS, López-Pérez, AE, Martín-Fontelles, MI, Brookes, SJH et al.. Computer vision-based diameter maps to study fluoroscopic recordings of small intestinal motility from conscious experimental animals. Neurogastroenterol Motil. 2017;29 (8):. doi: 10.1111/nmo.13052. PubMed PMID:28300332 .
  38. Herraiz, T, Guillén, H, Arán, VJ, Salgado, A. Identification, occurrence and activity of quinazoline alkaloids in Peganum harmala. Food Chem Toxicol. 2017;103 :261-269. doi: 10.1016/j.fct.2017.03.010. PubMed PMID:28279698 .
  39. Uranga, JA, García-Martínez, JM, García-Jiménez, C, Vera, G, Martín-Fontelles, MI, Abalo, R et al.. Alterations in the small intestinal wall and motor function after repeated cisplatin in rat. Neurogastroenterol Motil. 2017;29 (7):. doi: 10.1111/nmo.13047. PubMed PMID:28261911 .
  40. Monjas, L, Arce, MP, León, R, Egea, J, Pérez, C, Villarroya, M et al.. Enzymatic and solid-phase synthesis of new donepezil-based L- and d-glutamic acid derivatives and their pharmacological evaluation in models related to Alzheimer's disease and cerebral ischemia. Eur J Med Chem. 2017;130 :60-72. doi: 10.1016/j.ejmech.2017.02.034. PubMed PMID:28242552 .
  41. Espadinha, M, Dourado, J, Lajarin-Cuesta, R, Herrera-Arozamena, C, Gonçalves, LM, Rodríguez-Franco, MI et al.. Optimization of Bicyclic Lactam Derivatives as NMDA Receptor Antagonists. ChemMedChem. 2017;12 (7):537-545. doi: 10.1002/cmdc.201700037. PubMed PMID:28218498 .
  42. Sánchez-Sanz, G, Alkorta, I, Elguero, J. Theoretical Study of Intramolecular Interactions in Peri-Substituted Naphthalenes: Chalcogen and Hydrogen Bonds. Molecules. 2017;22 (2):. doi: 10.3390/molecules22020227. PubMed PMID:28157170 PubMed Central PMC6155622.
  43. Del Bene, JE, Alkorta, I, Elguero, J, Sánchez-Sanz, G. Lone-Pair Hole on P: P···N Pnicogen Bonds Assisted by Halogen Bonds. J Phys Chem A. 2017;121 (6):1362-1370. doi: 10.1021/acs.jpca.6b12553. PubMed PMID:28156104 .
  44. Mansilla, A, Chaves-Sanjuan, A, Campillo, NE, Semelidou, O, Martínez-González, L, Infantes, L et al.. Interference of the complex between NCS-1 and Ric8a with phenothiazines regulates synaptic function and is an approach for fragile X syndrome. Proc Natl Acad Sci U S A. 2017;114 (6):E999-E1008. doi: 10.1073/pnas.1611089114. PubMed PMID:28119500 PubMed Central PMC5307446.
  45. Ragusa, G, Gómez-Cañas, M, Morales, P, Rodríguez-Cueto, C, Pazos, MR, Asproni, B et al.. New pyridazinone-4-carboxamides as new cannabinoid receptor type-2 inverse agonists: Synthesis, pharmacological data and molecular docking. Eur J Med Chem. 2017;127 :398-412. doi: 10.1016/j.ejmech.2017.01.002. PubMed PMID:28088085 .
  46. Adeyemi, OS, Molina, MT, Eseola, AO, Fonseca-Berzal, C, Gómez-Barrio, A. New Imidazole-Based Compounds Active Against Trypanosoma cruzi. Comb Chem High Throughput Screen. 2017;20 (1):20-24. doi: 10.2174/1386207320666170110141907. PubMed PMID:28071587 .
  47. Martín-Martínez, M, Pérez-Gordillo, FL, Álvarez de la Rosa, D, Rodríguez, Y, Gerona-Navarro, G, González-Muñiz, R et al.. Modulating Mineralocorticoid Receptor with Non-steroidal Antagonists. New Opportunities for the Development of Potent and Selective Ligands without Off-Target Side Effects. J Med Chem. 2017;60 (7):2629-2650. doi: 10.1021/acs.jmedchem.6b01065. PubMed PMID:28051871 .
  48. Martínez-Gualda, B, Sun, L, Rivero-Buceta, E, Flores, A, Quesada, E, Balzarini, J et al.. Structure-activity relationship studies on a Trp dendrimer with dual activities against HIV and enterovirus A71. Modifications on the amino acid. Antiviral Res. 2017;139 :32-40. doi: 10.1016/j.antiviral.2016.12.010. PubMed PMID:28017762 .
  49. Pérez-Domper, P, Palomo, V, Gradari, S, Gil, C, de Ceballos, ML, Martínez, A et al.. The GSK-3-inhibitor VP2.51 produces antidepressant effects associated with adult hippocampal neurogenesis. Neuropharmacology. 2017;116 :174-187. doi: 10.1016/j.neuropharm.2016.12.019. PubMed PMID:28012947 .
  50. Quesada-Moreno, MM, Avilés-Moreno, JR, López-González, JJ, Jacob, K, Vendier, L, Etienne, M et al.. Supramolecular organization of perfluorinated 1H-indazoles in the solid state using X-ray crystallography, SSNMR and sensitive (VCD) and non sensitive (MIR, FIR and Raman) to chirality vibrational spectroscopies. Phys Chem Chem Phys. 2017;19 (2):1632-1643. doi: 10.1039/c6cp04940k. PubMed PMID:27995257 .
  51. Martínez-Haya, B, Avilés-Moreno, JR, Hamad, S, Elguero, J. On the ionophoric selectivity of nonactin and related macrotetrolide derivatives. Phys Chem Chem Phys. 2017;19 (2):1288-1297. doi: 10.1039/c6cp05324f. PubMed PMID:27966685 .
  52. Abalo, R, Uranga, JA, Pérez-García, I, de Andrés, R, Girón, R, Vera, G et al.. May cannabinoids prevent the development of chemotherapy-induced diarrhea and intestinal mucositis? Experimental study in the rat. Neurogastroenterol Motil. 2017;29 (3):. doi: 10.1111/nmo.12952. PubMed PMID:27686064 .
  53. Canela, MD, Noppen, S, Bueno, O, Prota, AE, Bargsten, K, Sáez-Calvo, G et al.. Antivascular and antitumor properties of the tubulin-binding chalcone TUB091. Oncotarget. 2017;8 (9):14325-14342. doi: 10.18632/oncotarget.9527. PubMed PMID:27224920 PubMed Central PMC5362409.
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