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Updated: Jul 17, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Structure-based pharmacophore identification of new chemical scaffolds as non-nucleoside reverse transcriptase
Maria Letizia Barreca1, Laura De Luca, Nunzio Iraci
1Dipartimento Farmaco-Chimico, Università di Messina, Viale Annunziata, 98168 Messina, Italy. barreca@pharma.unime.it
Abstract:
A structure-based molecular modeling approach was performed to identify novel structural characteristics and scaffolds that might represent new classes of HIV-1 non-nucleoside reverse transcriptase inhibitors (NNRTIs). The software LigandScout was used for identification and visualization of protein-ligand interaction sites and pharmacophore model generation. In the next step virtual screening of 3D multiconformational databases together with docking experiments allowed the identification of promising candidates for biological testing. The positive biological results obtained confirm the validity of our work strategy.
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