List of publications on medicinal and bioorganic studies

Last update: 22-XI-2011

To see the abstract/pdf, click on the title of the article.
For reprints contact us:
ibon alkorta, jose elguero
Computational chemistry group-IQM
Instituto de Química Médica
CSIC

2011 2010 2009 2005 2004 2003 2002 2001 2000 1999-

2011

I.Alkorta, P. L. A. Popelier
Computational study of mutarotation in erythrose and threose
Carbohydr. Res. 346, 2933-2939 (2011)
DOI: 10.1016/j.carres.2011.10.013

2010

N. Jagerovic, C. G. Oliva, P. Goya, I. Alkorta, J. Elguero, R. Cuberes, A. Dordal
N-substituted-1,2,3-triazoles: synthesis, characterization and evaluation as cannabinoid ligands
Arkivoc, ii, 127-147 (2010).
Download from the web page of Arkivoc. It is free!!

2009

J. Elguero, I. Alkorta, R. M. Claramunt, C. Lopez, D. Sanz, D. Santa Maria
Theoretical calculations of a model of NOS indazole inhibitors: Interaction of aromatic compounds with Zn-porphyrins
Bioorg. Med. Chem. 17, 8027-8031 (2009)
DOI: 10.1016/j.bmc.2009.10.006

I. Alkorta, M. Alvarado, J. Elguero, S. Garcia-Granda, P. Goya, M.L. Jimeno, L. Menendez-Taboada
The structure of Rimonabant in the solid state and in solution: An experimental and theoretical study
Eur. J. Med. Chem. 44, 1864-1869 (2009)
Doi: 10.1016/j.ejmech.2008.10.037

I. Alkorta, M. Alvarado, J. Elguero, S. Garcia-Granda, P. Goya, L. Torre-Fernandez, L. Menendez-Taboada
Structural study of diarylazoles related to Rimonabant
J. Mol. Struct. 920, 82–89 (2009)
Doi: 10.1016/j.molstruc.2008.10.020

D. Santa Maria, R. M. Claramunt, F. Herranz, I. Alkorta, J. Elguero
A theoretical and experimental NMR study of (+)-biotin methyl ester
J. Mol. Struct. 920, 323-326 (2009)
Doi: 10.1016/j.molstruc.2008.11.027

2005

I. Alkorta, J. Elguero, J. E. Del Bene
A theoretical investigation of N-H···O=P hydrogen bonds
Chem. Phys. Lett. 412, 97–100 (2005)
Doi: 10.1016/j.cplett.2005.06.104

I. Rozas, I. Alkorta, J. Elguero
Modelling protein–RNA interactions: an electron density study of the guanidinium and formate complexes with RNA bases
Org. Biomol. Chem., 3 , 366-371 (2005)
Doi: 10.1039/b415768k

2004

R. M. Claramunt, C. López, I. Alkorta, J. Elguero, R. Yang, S. Schulman
The tautomerism of Omeprazole in solution: a 1H and 13C NMR study
Mag. Res. Chem. 42,712-714 (2004).

I. Alkorta, J. Elguero
Theoretical study of peptide model dimers. Homo versus heterochiral complexes
Theochem 680, 191–198 (2004).

N. Jagerovic, L. Hernandez-Folgado, I. Alkorta, P. Goya, M. Navarro, A. Serrano, F. Rodriguez de Fonseca, M. T. Dannert, A. Alsasua, M. Suardiaz, D. Pascual, M. I. Martín
Discovery of 5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexyl-1H-1,2,4-triazole, a Novel in Vivo Cannabinoid Antagonist Containing a 1,2,4-Triazole Motif
J. Med. Chem. 47, 2939 – 2942 (2004).
Doi: 10.1021/jm031099y

I. Rozas, I. Alkorta, J. Elguero
Modelling Protein-RNA interactions: An electron density study of the formamide and formic acid complexes with RNA Bases
J. Phys. Chem. B 108, 3335-3341 (2004)
Doi: 10.1021/jp036901m

2003

I. Alkorta, J. Elguero
Interaction of Protein Backbone with Nucleic Acid Bases
J. Phys. Chem. B, 107, 5306 -5310, (2003)

M. Peters, I. Rozas, I. Alkorta, J. Elguero
DNA Triplexes: A Study of Their Hydrogen Bonds
J. Phys. Chem. B, 107, 323-330(2003).

M. L. Jimeno, I. Alkorta,C. Cano, N. Jagerovic, P. Goya, J. Elguero, C. Foces-Foces
Fentanyl and Its Analogue N-(1-Phenylpyrazol-3-yl)-N-[1-(2-phenylethyl)-4-piperidyl] propanamide: 1H- and 13C-NMR Spectroscopy, X-Ray Crystallography, and Theoretical Calculations.
Chem. Pharm. Bull., 51, 929-934 (2003)

I. Alkorta, J. Elguero
Hydrogen bond acceptor properties of two radicals: nitric oxide molecule and hydrogen atom
ARKIVOC (xiv) 31-36 (2003)

2002

J. E. del Bene, S.A. Perera, R.J. Barlett, J. Elguero, I. Alkorta, C. Lopez-Leonardo, M. Alajarin
^3hJ(¹⁵N-³¹P) Spin-Spin Coupling Constants across N-H···O-P Hydrogen Bonds
J. Am. Chem. Soc. 124, 6393-6397 (2002).

I. Alkorta , J. Elguero , S. Goswami and R. Mukherjee
Interaction of adenine with synthetic receptors: a theoretical study
J. Chem. Soc., Perkin Trans. 2, 894 - 898 (2002)

2001

C. Foces-Foces, A. Echevarría, N. Jagerovic, I. Alkorta, J. Elguero, U. Langer, O. Klein, M. Minguet-Bonvehí, H. H. Limbach
“A Solid-State NMR, X-ray Diffraction, and ab Initio Computational Study of Hydrogen-Bond Structure and Dynamics of Pyrazole-4-Carboxylic Acid Chains”
J. Am. Chem. Soc., 123, 7898-7906 (2001).

2000

Jesus M. Ugalde, Ibon Alkorta, and Jose Elguero
"Water Clusters: Towards an Understanding Based on First Principles of Their Static and Dynamic Properties"
Angew. Chem. Int. Ed. 39,717-721 (2000)
Angew. Chem., 112, 733-737 (2000)

1999-

I. Alkorta, I. Rozas, and J. Elguero
"A computational approach to intermolecular proton transfer in the solid state: assistance by proton acceptor molecules"
J. Chem. Soc. Perkin II, 1998, 2671–2675

N. Jagerovic, I. Alkorta, J. Elguero, C. Fernández-Castaño, C. Foces-Foces, A. L. Llamas-Saiz
Hexadeca(pyrazol-1-yl)phthalocyanine: A Soluble Phthalocanine Absorbing at 780 nm.
New. J. Chem., 20,1081-1086 (1996)

I. Alkorta, J. Elguero, P. Goya, A. Martínez
Modelizacion Molecular: Ejemplos de aplicación.
Rev. Acad. Ciencias, 84, 183-188 (1990)

For reprints contact us:
ibon alkorta, jose elguero
Instituto de Quimica Medica (CSIC)
Juan de la Cierva, 3
28006-Madrid
Spain