Journal
CHEMICAL BIOLOGY & DRUG DESIGN
Volume 76, Issue 4, Pages 330-339Publisher
WILEY-BLACKWELL
DOI: 10.1111/j.1747-0285.2010.01017.x
Keywords
antiviral agents; molecular docking; N-aryl-2-arylthioacetamides; non-nucleoside reverse transcriptase inhibitors; structure-activity relationships
Funding
- Key Projects in the National Science & Technology Pillar Program [2008ZX10001-015]
- Jurisdiction of Beijing Municipality
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A series of N-aryl-2-arylthioacetamide derivatives (2-4) designed as non-nucleoside reverse transcriptase inhibitors was synthesized and evaluated for their inhibitory activity against HIV-1 (IIIB) replication in MT-4 cell cultures. The compounds 2-4 were performed by the reaction of thiols and 2-chloro-N-substituted-acetamides and active in the lower micromolar concentration (1.25-20.83 mu m). The studies of structure-activity relationship suggested that 1H-benzo[d]imidazole ring at arylthio moiety strongly improved the anti-HIV activity and consistent with the experimental data. The results of molecular modeling and docking within the RT non-nucleoside binding site using AutoDock confirmed that the 3 series, similar to other non-nucleoside reverse transcriptase inhibitors such as N-(5-chloro-2-pyridinyl)-N'-[2-(4-ethoxy-3-fluoro-2-pyridinyl)ethyl]-thiourea (PETT), was assumed in a butterfly-like conformation and helped to rationalize some SARs and the biological activity data.
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