Molecular docking and dynamics simulation study of flavonoids as BET bromodomain inhibitors

Journal of Biomolecular Structure and Dynamics

Volumn 35, Issue 11, 2017, Pages 2351-2362

  Raj, Utkarsh ^a   Kumar, Himansu ^a   Varadwaj, Pritish Kumar ^a  

^a INDIAN INSTITUTE OF INFORMATION TECHNOLOGY   (India)

Author keywords

bromodomains; docking; epigenetic; molecular dynamics; virtual screening

Indexed keywords

2 (3,4 DIHYDROXYPHENYL) 3,7 DIHYDROXY 4H CHROMEN 4 ONE; 3 O ACETYLPINOBANKSIN; 4 (4 CHLOROPHENYL) 2,3,9 TRIMETHYL 6H THIENO[3,2 F][1,2,4]TRIAZOLO[4,3 A][1,4]DIAZEPINE 6 ACETIC ACID TERT BUTYL ESTER; 4 (7 METHOXYBENZO[D]FURAN 2 YL) 6,7,8,9 TETRAHYDROBENZO[2,1 G]CHROMEN 2 ONE; 7 (3,5 DIMETHYL 4 ISOXAZOLYL) 1,3 DIHYDRO 8 METHOXY 1 [1 (2 PYRIDINYL)ETHYL] 2H IMIDAZO[4,5 C]QUINOLIN 2 ONE; 7 HYDROXY 2 (2 HYDROXYPHENYL) 4H CHROMEN 4 ONE; 7 METHOXY 4 (7 METHOXY 1 BENZOFURAN 2 YL) 2H CHROMEN 2 ONE; APABETALONE; BIRABRESIB; BRD4 PROTEIN; BROMODOMAIN INHIBITOR; BROMOSPORINE; CPI 203; FLAVONOID; MOLIBRESIB; NUD A 201; REGULATOR PROTEIN; SGC CBP 30; UNCLASSIFIED DRUG; BRD4 PROTEIN, HUMAN; NUCLEAR PROTEIN; PROTEIN BINDING; TRANSCRIPTION FACTOR;

ARTICLE; BINDING SITE; BROMODOMAIN 1; DRUG SCREENING; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTEIN STRUCTURE; ANTAGONISTS AND INHIBITORS; CHEMICAL STRUCTURE; CHEMISTRY; ENZYME ACTIVE SITE; HUMAN; HYDROGEN BOND; METABOLISM; NEOPLASM; PROTEIN DOMAIN; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

BINDING SITES; CATALYTIC DOMAIN; CRYSTALLOGRAPHY, X-RAY; FLAVONOIDS; HUMANS; HYDROGEN BONDING; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; NEOPLASMS; NUCLEAR PROTEINS; PROTEIN BINDING; PROTEIN DOMAINS; THERMODYNAMICS; TRANSCRIPTION FACTORS;

EID: 84982867210     PISSN: 07391102     EISSN: 15380254     Source Type: Journal    
DOI: 10.1080/07391102.2016.1217276     Document Type: Article

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