Cruzain Inhibitors

Cruzain (Cruzipain, GP57/51) is a member of the papain C1 family of cystein proteinases. The T. cruzi enzyme consists of a catalytic moiety with high identity to cathepsins S and L. and a particular C-terminal domain (C-T) which is absent in all other CPs of the C1...

Anti-T. cruzi Drug Design

A supervised artificial neural network model has been developed for the accurate prediction of trypanocidal activity of any chemical compound. The artificial neural networks (ANNs) approach was used for the key steps of the development of a predictable model:...
Homology Modeling

Homology Modeling

The homology modeling consists in several steps. The firs step is to obtain a correct sequence alignment of the target sequences with the homologous template, using program as CLUSTALW  followed by a manual adjustment of the multiple alignment sequence with the...
Strategy of Drug Design

Strategy of Drug Design

In the design stage, we will use both traditional methods of molecular analogy with other known active compounds, and cheminformatic methods that include neural network and modeling (docking studies). All aimed at finding new drugs to be studied both in vitro to...
Docking Studies

Docking Studies

Docking studies with the most representative cannabinoids described as partial agonists or antagonists/inverse agonists, were performed using Flexidock program. FlexiDock software performs flexible docking using genetics algorithms. The results of these studies...