Paper Citing NAMD - Abstract
Espinoza-Fonseca, L. Michel; Trujillo-Ferrara, Jose G.
Toward a rational design of selective multi-trypanosomatid inhibitors: A computational docking study
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 16:6288-6292, DEC 15 2006
Compound V7, a benzothiazole which was recently found as selective inhibitor of trypanosomal TIMs, was docked into TlMs from Trypanosoma cruzi, Trypanosoma brucei, Entamoeba histolytica, Plasmodium falciparum, yeast, and human. Structural analyses revealed the importance of the accessibility to the two aromatic clusters located at the dimer's interface for the selective inhibition of trypanosomal TIMs. Thus, it was found that different accessibilities of the protein interface of TIMs plays an important role in the inhibitory activity of benzothiazoles. These findings will contribute to the rational development and improvement of benzothiazoles to be used as multi-trypanosomatid inhibitors. (c) 2006 Elsevier Ltd. All rights reserved.
