ANALISIS QSAR DE INHIBIDORES DE LA ACTIVIDAD DE LA TRANSCRIPTASA REVERSA DEL HIV

PABLO R. DUCHOWICZ; BACELO, DANIEL; FIORESSI, SILVINA; VALERIA PALERMO; GUSTAVO ROMANELLI; EDUARDO CASTRO

Buenos Aires

Congreso; XXXI Congreso Argentino de Química; 2016

Asociación Química Argentina

The inhibitory HIV reverse transcriptase activity of 172 indoyl aryl sulfones and sulfides was studied by QSAR analysis to identify the molecular properties that have influence in the interaction with non-nucleoside reverse transciptase. This work increases the QSAR studies of indoyl aryl sulfones and sulfides using the reported experimental EC50 values against HIV-1 wild type (IIIB) in human T-lymphocyte (CEM) cells. Approaches involving 0D, 1D, and 2D molecular descriptors and simple flexible descriptors are proposed. Three models are presented, which correlate the inhibitory HIV reverse transcriptase activity with good accuracy. It is demonstrated that the models are predictive in the validation process. The novelty of the present work relies on the development of a structure - inhibitory HIV activity relationship, through a computational technique that does not require the knowledge of the molecular conformation during the structural representation. The results will contribute to design more effective compounds for HIV treatment.