Journal
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
Volume 44, Issue 5, Pages 2059-2070Publisher
ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER
DOI: 10.1016/j.ejmech.2008.10.014
Keywords
HIV-1; Reverse transcriptase; 3D-QSAR; CoMFA; CoMSIA; Thiocarbamates
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Funding
- University of Genova, Progetto Ateneo
- Fondazione Carige
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Thiocarbamates (TCs) have been recently identified as a new class of potent non-nucleoside HIV-1 Reverse Transcriptase (RT) inhibitors. A computational strategy based on molecular docking studies, followed by CoMFA and CoMSIA analyses, has been used to elucidate the atomic details of the RT/TC interactions and to identify the most important features impacting the TC antiretroviral activity. The CoMFA model resulted to be the more predictive, and gave r(2) = 0.93, r(2), = 0.53, SEE = 0.292, F = 180, and r(test)(2) = 0.70. The 3D-QSAR field contributions and the structural features of the RT binding site showed a good correlation. These studies will be useful to design new TCs with improved potency also against clinically relevant resistant mutants. (C) 2008 Elsevier Masson SAS. All rights reserved.
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