Molecular modeling studies of HIV‐1 reverse transcriptase nonnucleoside inhibitors: Total energy of complexation as a predictor of drug placement and activity

Protein Science

Volumn 4, Issue 10, 1995, Pages 2203-2222

  Kroeger Smith, Marilyn B ^a   Hughes, Stephen H ^a   Boyer, Paul L ^a   Michejda, Christopher J ^a   Rouzer, Carol A ^a,b   Taneyhill, Lisa A ^a,b   Smith, Richard H ^a,b   Smith, Nathan A ^b   Janssen, Paul A J ^c   Moereels, Henri ^c   Koymans, Luc ^c   Arnold, Edward ^d   Ding, Jianping ^d   Das, Kalyan ^d   Zhang, Wanyi ^d  

^a NATIONAL CANCER INSTITUTE   (United States)

^b WESTERN MARYLAND COLLEGE   (United States)

^c JANSSEN RESEARCH FOUNDATION   (Belgium)

^d RUTGERS UNIVERSITY   (United States)

Author keywords

AIDS; binding energy; binding pocket; drug protein interaction; HIV 1 reverse transcriptase; molecular modeling; nonnucleoside inhibitors

Indexed keywords

ALPHA (2 ACETYL 5 METHYLANILINO) 2,6 DIBROMOPHENYLACETAMIDE; NEVIRAPINE; R 95845; RNA DIRECTED DNA POLYMERASE; RNA DIRECTED DNA POLYMERASE INHIBITOR; TIVIRAPINE; UNCLASSIFIED DRUG;

ACQUIRED IMMUNE DEFICIENCY SYNDROME; ARTICLE; DRUG ACTIVITY; DRUG PROTEIN BINDING; DRUG STABILITY; DRUG STRUCTURE; ENTHALPY; ENZYME STABILITY; HUMAN IMMUNODEFICIENCY VIRUS 1; MOLECULAR INTERACTION; MOLECULAR MODEL; NONHUMAN; PRIORITY JOURNAL;

ACETAMIDES; BENZODIAZEPINES; BINDING SITES; COMPARATIVE STUDY; COMPUTER SIMULATION; HIV-1; HIV-1 REVERSE TRANSCRIPTASE; HUMAN; IMIDAZOLES; KINETICS; MATHEMATICS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NEVIRAPINE; PROTEIN CONFORMATION; PROTEIN STRUCTURE, SECONDARY; PYRIDINES; REVERSE TRANSCRIPTASE INHIBITORS; RNA-DIRECTED DNA POLYMERASE; STRUCTURE-ACTIVITY RELATIONSHIP; SUPPORT, NON-U.S. GOV'T; SUPPORT, U.S. GOV'T, NON-P.H.S.; SUPPORT, U.S. GOV'T, P.H.S.; THERMODYNAMICS;

HUMAN IMMUNODEFICIENCY VIRUS; HUMAN IMMUNODEFICIENCY VIRUS 1;

EID: 0028791662     PISSN: 09618368     EISSN: 1469896X     Source Type: Journal    
DOI: 10.1002/pro.5560041026     Document Type: Article

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