Estudio teórico preliminar de fármacos anti-VIH, inhibidores no nucleosídicos de la transcriptasa reversa

Abstract

A series of quinoxaline, benzooxazine and benzodiazepine derivatives was selected to perform a preliminary theoretical study tending to find a potential pharmacophoric group that could lead to the synthesis of non nucleoside inhibitors of the HIV-1 reverse transcriptase. The theoretical study was performed using computer-assisted molecular modeling. The achieved final conformations of the selected compounds were compared and analyzed in terms of the atomic charge density and the atomic groups arrangements. The results were compared with information extracted from the crystallography complexes (drug-reverse transcriptase) reported in a protein data bank. This analysis enables to establish the essential requirements for a compound inhibition behavior of the HIV-1 reverse transcriptase and to find a potential pharmacophore common to this type of compounds.