Molecular dynamics simulation of tryptophan hydroxylase-1: Binding modes and free energy analysis to phenylalanine derivative inhibitors

International Journal of Molecular Sciences

Volumn 14, Issue 5, 2013, Pages 9947-9962

  Zhong, Hao ^a   Huang, Wei ^b   He, Gu ^a   Peng, Cheng ^b   Wu, Fengbo ^a   Ouyang, Liang ^a  

^a SICHUAN UNIVERSITY   (China)

^b CHENGDU UNIVERSITY OF TRADITIONAL CHINESE MEDICINE   (China)

Author keywords

MM GBSA; Molecular dynamics simulation; Phenylalanine derivative; Tryptophan hydroxylase

Indexed keywords

NAPHTHALENE; OXYGENASE INHIBITOR; PHENYLALANINE DERIVATIVE; TRYPTOPHAN HYDROXYLASE; TRYPTOPHAN HYDROXYLASE 1; TRYPTOPHAN HYDROXYLASE 1 INHIBITOR; UNCLASSIFIED DRUG; ENZYME INHIBITOR; PHENYLALANINE; PROTEIN BINDING; TPH1 PROTEIN, HUMAN;

ARTICLE; BINDING AFFINITY; BINDING SITE; ENERGY; HYDROGEN BOND; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULAR MODEL; PROTEIN BINDING; STATIC ELECTRICITY; STRUCTURE ANALYSIS; ANALOGS AND DERIVATIVES; ANTAGONISTS AND INHIBITORS; CHEMISTRY; HUMAN; METABOLISM; MOLECULAR DOCKING; THERMODYNAMICS;

ENZYME INHIBITORS; HUMANS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; PHENYLALANINE; PROTEIN BINDING; THERMODYNAMICS; TRYPTOPHAN HYDROXYLASE;

EID: 84877836823     PISSN: 16616596     EISSN: 14220067     Source Type: Journal    
DOI: 10.3390/ijms14059947     Document Type: Article

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