Molecular docking, molecular dynamics simulation, and structure-based 3D-QSAR studies on estrogenic activity of hydroxylated polychlorinated biphenyls

Science of the Total Environment

Volumn 441, Issue , 2012, Pages 230-238

  Li, Xiaolin ^a   Ye, Li ^b   Wang, Xiaoxiang ^a   Wang, Xinzhou ^b   Liu, Hongling ^a   Qian, Xiangping ^b,c   Zhu, Yongliang ^b   Yu, Hongxia ^a  

^a NANJING UNIVERSITY   (China)

^b Suzhou NeuPharma Co Ltd   (China)

^c SOOCHOW UNIVERSITY   (China)

Author keywords

3D QSAR; Estrogen receptor; Hydroxylated polychlorinated biphenyls; Molecular docking; Molecular dynamics simulations

Indexed keywords

3D-QSAR; AMINO ACID RESIDUES; BINDING FREE ENERGY; BINDING MECHANISMS; BINDING MODES; BINDING POCKETS; COMPARATIVE-MOLECULAR-SIMILARITY-INDICES ANALYSIS; CORRELATION COEFFICIENT; DRIVING FORCES; ENERGETIC ANALYSIS; ENERGY DECOMPOSITION; ESTROGEN RECEPTOR; ESTROGENIC ACTIVITIES; HYDROGEN BOND INTERACTION; LIGAND INTERACTIONS; MD SIMULATION; MOLECULAR DOCKING; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR MECHANISM; MULTI-STEP; PREDICTIVE CORRELATION; STRUCTURAL FEATURE; STRUCTURE-BASED; THREE-DIMENSIONAL QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; VAN DER WAALS INTERACTIONS;

AMINO ACIDS; BINDING ENERGY; COMPUTATIONAL CHEMISTRY; CONFORMATIONS; ENZYME INHIBITION; HYDROGEN BONDS; HYDROXYLATION; LIGANDS; MOLECULAR DYNAMICS; MOLECULAR MODELING; ORGANIC CHEMICALS; ORGANIC POLLUTANTS; POLYCHLORINATED BIPHENYLS; VAN DER WAALS FORCES;

THREE DIMENSIONAL COMPUTER GRAPHICS;

ESTROGEN; ESTROGEN RECEPTOR ALPHA; HISTIDINE; HYDROXYLATED POLYCHLORINATED BIPHENYL DERIVATIVE; POLYCHLORINATED BIPHENYL DERIVATIVE; UNCLASSIFIED DRUG;

AMINO ACID; ESTROGENIC COMPOUND; METABOLITE; MOLECULAR ANALYSIS; PCB; PROTEIN;

AMINO ACID SEQUENCE; ARTICLE; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; COMPARATIVE MOLECULAR SIMILARITY INDICES ANALYSIS; CONFORMATION; CONTROLLED STUDY; CORRELATION ANALYSIS; HYDROGEN BOND; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RECEPTOR BINDING; SIMULATION; VAN DER WAALS INTERACTION;

ENDOCRINE DISRUPTORS; ESTROGEN RECEPTOR ALPHA; HUMANS; HYDROGEN BONDING; HYDROXYLATION; LIGANDS; MOLECULAR CONFORMATION; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; POLYCHLORINATED BIPHENYLS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84868227070     PISSN: 00489697     EISSN: 18791026     Source Type: Journal    
DOI: 10.1016/j.scitotenv.2012.08.072     Document Type: Article

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