Work

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

Year: 2026

Type: article

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.

Source: ACS Omega

DOI: 10.1021/acsomega.5c06562

Authors: Daniela P. Martinez, Frederico S. Kremer

Institution: Universidade Federal de Pelotas

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

SDG: Good health and well-being

Open Access status: gold

Estimated APC paid: $1,935