Study on the inhibitory mechanism and binding mode of the hydroxycoumarin compound NSC158393 to HIV-1 integraseby molecular modeling

Biopolymers

Volumn 91, Issue 9, 2009, Pages 700-709

  Liu, Ming ^a   Cong, Xiao Jing ^a   Li, Ping ^a   Tan, Jian Jun ^a   Chen, Wei Zu ^a   Wang, Cun Xin ^a  

^a BEIJING UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

Coumarins; HIV 1; MM GBSA; Molecular docking; Molecular dynamics simulation

Indexed keywords

COUMARINS; HIV-1; MM-GBSA; MOLECULAR DOCKING; MOLECULAR DYNAMICS SIMULATION; 4-HYDROXYCOUMARIN; ANTI-HIV; BINDING AFFINITIES; BINDING MODES; COMPARATIVE ANALYSIS; ENERGY DECOMPOSITION; EXPERIMENT DATA; GENERALIZED BORN; HIV-1 INTEGRASE; HUMAN IMMUNODEFICIENCY VIRUS TYPE-1; IN-CORE; INHIBITORY FUNCTION; INHIBITORY MECHANISM; INTEGRASE; KEY BINDING; LIGAND BINDING; MD SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; SPECIFIC BINDING; STERIC HINDRANCES; SURFACE AREA; THREE SYSTEMS; WILD TYPES;

AMINES; CHEMICAL REACTIONS; DOCKING; METHOD OF MOMENTS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULAR MODELING; MONOMERS; PEPTIDES; SYSTEM STABILITY; VIRUSES;

BINDING ENERGY;

COUMARIN DERIVATIVE; INTEGRASE; NSC 158393; UNCLASSIFIED DRUG; 4 HYDROXYCOUMARIN DERIVATIVE; CYSTEINE; GLYCINE; LYSINE; MONOMER; SERINE; TRYPTOPHAN; ENZYME INHIBITOR; P31 INTEGRASE PROTEIN, HUMAN IMMUNODEFICIENCY VIRUS 1;

AMINO ACID SUBSTITUTION; ARTICLE; BINDING AFFINITY; COMPARATIVE STUDY; DRUG MECHANISM; DRUG PROTEIN BINDING; DRUG STRUCTURE; ENZYME INHIBITION; HUMAN IMMUNODEFICIENCY VIRUS 1; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR MODEL; STEREOSPECIFICITY; STRUCTURE ANALYSIS; WILD TYPE; CONTROLLED STUDY; DRUG BINDING SITE; DRUG INHIBITION; DRUG POTENCY; MOLECULAR MECHANICS; MOLECULAR RECOGNITION; PREDICTION; PROTEIN CONFORMATION; PROTEIN DOMAIN; PROTEIN STABILITY; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ENZYMOLOGY; GENETICS; HUMAN; METABOLISM; PROTEIN BINDING;

HUMAN IMMUNODEFICIENCY VIRUS 1;

4-HYDROXYCOUMARINS; BINDING SITES; COMPUTER SIMULATION; ENZYME INHIBITORS; HIV INTEGRASE; HIV-1; HUMANS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PROTEIN BINDING;

EID: 70149098486     PISSN: 00063525     EISSN: 10970282     Source Type: Journal    
DOI: 10.1002/bip.21211     Document Type: Article

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