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Article

Optimization of azoles as anti-human immunodeficiency virus agents guided by free-energy calculations.

Journal of the American Chemical Society - 23 Jul 2008

Zeevaart Jacob G, Wang Ligong, Thakur Vinay V, Leung Cheryl S, Tirado-Rives Julian, Bailey Christopher M, Domaoal Robert A, Anderson Karen S, Jorgensen William L

Abstract excerpt

Efficient optimization of an inactive 2-anilinyl-5-benzyloxadiazole core has been guided by free energy perturbation (FEP) calculations to provide potent non-nucleoside inhibitors of human immunodeficiency virus (HIV) reverse transcriptase (NNRTIs). An FEP "chlorine scan" was performed to identify the most promising sites for substitution of aryl hydrogens. This yielded NNRTIs 8 and 10 with activities (EC50) of...

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Identifiers

PMID: 18588301
DOI: 10.1021/ja8019214
PMCID: PMC2677907

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 5 Sept 2026. Manifest publication-graph-cohort-2026-09-05.1.

Source receipt: pubmed, retrieved 5 Sept 2026.

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