Molecular Docking and Dynamics Simulation, Receptor-based Hypothesis: Application to Identify Novel Sirtuin 2 Inhibitors

Chemical Biology and Drug Design

Volumn 80, Issue 2, 2012, Pages 315-327

  Sakkiah, Sugunadevi ^a   Thangapandian, Sundarapandian ^a   Park, Chanin ^a   Son, Minky ^a   Lee, Keun W ^a  

^a Gyeongsang National University   (South Korea)

Author keywords

Cluster analysis; LigandScout; Molecular dynamics; Sirtuin; Structure based pharmacophore

Indexed keywords

HYDROLASE INHIBITOR; NICOTINAMIDE ADENINE DINUCLEOTIDE; SIRTINOL; SIRTUIN 2; SIRTUIN 2 INHIBITOR; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; CONFORMATIONAL TRANSITION; DATA BASE; DRUG ABSORPTION; DRUG BINDING SITE; DRUG DISTRIBUTION; DRUG EXCRETION; DRUG METABOLISM; DRUG SCREENING; ENZYME ACTIVE SITE; ENZYME STRUCTURE; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PHARMACOPHORE; PRIORITY JOURNAL; SIMULATION; VALIDATION STUDY; VIRTUAL REALITY;

BINDING SITES; DRUG DESIGN; ENZYME INHIBITORS; HUMANS; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; SIRTUIN 2; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84863999323     PISSN: 17470277     EISSN: 17470285     Source Type: Journal    
DOI: 10.1111/j.1747-0285.2012.01406.x     Document Type: Article

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