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Updated: Aug 25, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
A possible improvement for structure-based drug design illustrated by the discovery of a Tat HIV-1 inhibitor
Mickaël Montembault1, Giang Vo-Thanh, Abdallah Deyine
1Laboratoire de Synthèse Organique, CNRS UMR 6513, Faculté des Sciences, 2 rue de la Houssinière, BP 92208, 44322 Nantes Cedex 3, France.
Abstract:
The HIV-1 Tat protein is a promising target for AIDS therapy, due to its extra-cellular roles against the immune system. From the 2D-NMR structure of Tat, we have designed molecules, called TDS, able to bind to Tat and inhibit HIV-1 replication in vitro. This new family of antivirals is composed of a triphenylene aromatic ring substituted with at least one carbon chain bearing a succinimide group. These ligands are prepared from triphenylene or 2,6,10-trimethylphenylene in 3-6 steps depending on the target molecule.
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