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

TL;DR

This study uses virtual screening to find FDA-approved drugs that could be repurposed for HIV treatment, addressing drug resistance issues.

Contribution

The novelty lies in applying QSAR models and molecular docking to identify potential HIV treatments from existing FDA-approved compounds.

Findings

A set of FDA-approved compounds with potential antiretroviral activity was identified.

Molecular docking and pharmacokinetic predictions confirmed the therapeutic potential of selected molecules.

The approach demonstrates effectiveness in drug repurposing 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.

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