Estudio teórico preliminar de fármacos anti-HIV: inhibidores no nucleosídicos de la transcrptasa reversa

M. DRAGONETTI, J. GRIS, A. MOGLIONI Y B. FERNANDEZ

REVISTA INFORMACION TECNOLOGICA DEL CHILE

Scielo

Año: 2008 vol. 19 p. 23 - 32

0716-8756

A series of quinoxaline, benzooxazine and benzodiazepine derivatives was selected to perform apreliminary theoretical study tending to find a potential pharmacophoric group that could lead to thesynthesis 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 thecrystallographic 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.