Computer-aided drug design methods were applied to identify compounds that show cell-protective/microbicidal activity in cell-based assaying, which could be used in, e.g., topical prevention strategies against HIV infection. Relevant targets in the early stages of the exposure to the virus were selected for the study, including HIV-1 integrase and reverse transcriptase. Accurate training sets of anti-HIV agents were collected to build highly predictive quantitative structure-activity relationship (QSAR) models with the program GUSAR. In parallel, docking approaches were used to determine putative binding modes of potential hits. Drug-likeness and pharmacokinetic filters were applied. The biological assay results obtained so far in this project provide evidence that our workflow is capable of identifying novel anti-HIV agents.<br/>

HIV microbicide development using a combination of QSAR and structure-based approaches

249th National Meeting (2015)

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