Computationally-guided optimization of a docking hit to yield catechol diethers as potent anti-HIV agents

Journal of Medicinal Chemistry

Volumn 54, Issue 24, 2011, Pages 8582-8591

  Bollini, Mariela ^a   Domaoal, Robert A ^b   Thakur, Vinay V ^a   Gallardo Macias, Ricardo ^a   Spasov, Krasimir A ^b   Anderson, Karen S ^b   Jorgensen, William L ^a  

^a YALE UNIVERSITY   (United States)

^b YALE UNIVERSITY SCHOOL OF MEDICINE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE DERIVATIVE; CATECHOL DIETHER DERIVATIVE; CYANOVINYL DERIVATIVE; CYANOVINYLPHENYL DERIVATIVE; DIARYLETHER DERIVATIVE; DIPHENYLMETHANE DERIVATIVE; NONNUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITOR; UNCLASSIFIED DRUG; URACIL;

ARTICLE; CALCULATION; CONTROLLED STUDY; DRUG BINDING; DRUG POTENTIATION; FREE ENERGY PERTURBATION CALCULATION; HALOGENATION; HUMAN; HUMAN CELL; MOLECULAR DOCKING; REACTION OPTIMIZATION; SUBSTITUTION REACTION;

ANTI-HIV AGENTS; CATECHOLS; COMPUTER SIMULATION; ETHERS; HIV REVERSE TRANSCRIPTASE; HIV-1; HUMANS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PROTEIN BINDING; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; REVERSE TRANSCRIPTASE INHIBITORS; STEREOISOMERISM; T-LYMPHOCYTES;

EID: 84055211792     PISSN: 00222623     EISSN: 15204804     Source Type: Journal    
DOI: 10.1021/jm201134m     Document Type: Article

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