Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1397946 | European Journal of Medicinal Chemistry | 2009 | 12 Pages |
Abstract
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 r2Â =Â 0.93, rcv2Â =Â 0.53, SEEÂ =Â 0.292, FÂ =Â 180, and rtest2Â =Â 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.
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Authors
Elena Cichero, Sara Cesarini, Paola Fossa, Andrea Spallarossa, Luisa Mosti,