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

Journal of the American Chemical Society

Volumn 130, Issue 29, 2008, Pages 9492-9499

  Zeevaart, Jacob G ^a   Wang, Ligong ^a,b   Thakur, Vinay V ^a   Leung, Cheryl S ^a   Tirado Rives, Julian ^a   Bailey, Christopher M ^b   Domaoal, Robert 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

CHLORINE; HYDROGEN; NONMETALS; OPTIMIZATION; VIRUSES;

FREE ENERGY PERTURBATION (FEP); FREE-ENERGY CALCULATIONS; HUMAN IMMUNO DEFICIENCY VIRUS (HIV); REVERSE TRANSCRIPTASE (RT);

FREE ENERGY;

1,3,4 OXADIAZOLE 2 AMINE; 1,3,4 OXADIAZOLE 2,5 DIAMINE; 1,3,4 OXADIAZOLE DERIVATIVE; 2 ANILINYL 5 BENZYLOXADIAZOLE; EFAVIRENZ; ETRAVIRINE; OXADIAZOLE DERIVATIVE; OXAZOLE DERIVATIVE; PYRROLE DERIVATIVE; RILPIVIRINE; RNA DIRECTED DNA POLYMERASE INHIBITOR;

ANTIVIRAL ACTIVITY; ARTICLE; BINDING SITE; CALCULATION; CHEMICAL MODIFICATION; CYTOTOXICITY; DRUG DESIGN; ELECTRICITY; HUMAN IMMUNODEFICIENCY VIRUS 1; HYDROGEN BOND; PARTITION COEFFICIENT; SIMULATION; SUBSTITUTION REACTION; T LYMPHOCYTE; VIRUS MUTATION; VIRUS RESISTANCE;

AZOLES; HIV REVERSE TRANSCRIPTASE; HIV-1; MODELS, MOLECULAR; MONTE CARLO METHOD; MUTATION; OXADIAZOLES; OXAZOLES; REVERSE TRANSCRIPTASE INHIBITORS; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

EID: 47749137452     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja8019214     Document Type: Article

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