Virtual Screening of FDA-Approved Compounds: Exploring New Alternatives for HIV Treatment

Abstract

Human immunodeficiency virus (HIV) infection remains a significant public health challenge, particularly because of the emergence of drug-resistant strains against the drugs currently used in highly active antiretroviral therapy (HAART). The ongoing search for new molecules with therapeutic potential remains crucial. In this study, a virtual screening approach was employed to identify novel candidates with therapeutic potential for HIV. High-throughput screening (HTS) data were used to train and validate quantitative structure–activity relationship (QSAR) models, which were subsequently applied to screen a library of Food and Drug Administration (FDA) approved molecules. The most promising compounds were further evaluated through molecular docking assays and pharmacokinetic property predictions. This process led to the identification of a set of molecules with the potential for further investigation, demonstrating the effectiveness of this approach in drug discovery and repurposing.