Comparison of the Molecular Dynamics and Calculated Binding Free Energies for Nine FDA-Approved HIV-1 PR Drugs Against Subtype B and C-SA HIV PR

Chemical Biology and Drug Design

Volumn 81, Issue 2, 2013, Pages 208-218

  Ahmed, Shaimaa M ^a   Kruger, Hendrik G ^a   Govender, Thirumala ^a   Maguire, Glenn E M ^a   Sayed, Yasien ^b   Ibrahim, Mahmoud A A ^c,d   Naicker, Previn ^b   Soliman, Mahmoud E S ^a,e  

^a UNIVERSITY OF KWAZULU NATAL   (South Africa)

^b UNIVERSITY OF THE WITWATERSRAND   (South Africa)

^c UNIVERSITY OF MANCHESTER   (United Kingdom)

^d Minia University ^*  (Egypt)

^e Zagazig University   (Egypt)

Author keywords

Binding free energy; FDA approved HIV inhibitors; HIV 1 PR subtype B and South African subtype C; Molecular dynamics

Indexed keywords

AMPRENAVIR; ANTI HUMAN IMMUNODEFICIENCY VIRUS AGENT; ATAZANAVIR; HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE; INDINAVIR; LOPINAVIR; NELFINAVIR; RITONAVIR; SAQUINAVIR; TIPRANAVIR;

ARTICLE; BINDING AFFINITY; COMPARATIVE STUDY; COMPLEX FORMATION; CONTROLLED STUDY; CRYSTAL STRUCTURE; DRUG DESIGN; DRUG POTENCY; DRUG PROTEIN BINDING; ENERGY; HUMAN IMMUNODEFICIENCY VIRUS 1; HYDROGEN BOND; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; NONHUMAN; PRIORITY JOURNAL;

BINDING SITES; COMPUTER SIMULATION; DRUG DESIGN; HIV PROTEASE; HIV PROTEASE INHIBITORS; HIV-1; HYDROGEN BONDING; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; PROTEIN CONFORMATION; THERMODYNAMICS; UNITED STATES; UNITED STATES FOOD AND DRUG ADMINISTRATION;

HUMAN IMMUNODEFICIENCY VIRUS 1;

EID: 84872336044     PISSN: 17470277     EISSN: 17470285     Source Type: Journal    
DOI: 10.1111/cbdd.12063     Document Type: Article

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