Ligand- and protein-based modeling studies of the inhibitors of human cytochrome P450 2D6 and a virtual screening for potential inhibitors from the Chinese herbal medicine, Scutellaria baicalensis (Huangqin, Baikal Skullcap)

Combinatorial Chemistry and High Throughput Screening

Volumn 15, Issue 1, 2012, Pages 36-80

  Mo, Sui Lin ^a,b   Liu, Wei Feng ^a   Chen, Yuling ^c,d   Luo, Hai Bin ^a   Sun, Lai Bao ^a   Chen, Xiao Wu ^e   Zhou, Zhi Wei ^b   Sneed, Kevin B ^f   Li, Chun Guang ^b   Du, Yao Min ^g   Liang, Jun ^f   Zhou, Shu Feng ^b,f  

^a SUN YAT SEN UNIVERSITY   (China)

^b RMIT UNIVERSITY   (Australia)

^c UNIVERSITY OF NEW SOUTH WALES   (Australia)

^d UNIVERSITY OF SYDNEY   (Australia)

^e SOUTHERN MEDICAL UNIVERSITY   (China)

^f UNIVERSITY OF SOUTH FLORIDA   (United States)

^g GUANGDONG PROVINCIAL PEOPLE'S HOSPITAL   (China)

Author keywords

Chinese herbal medicine; CYP2D6; Inhibitor; Molecular docking; Pharmacophore; QSAR; Virtual screening

Indexed keywords

ALANINE; AMITRIPTYLINE; ASPARTIC ACID; ATOMOXETINE; CHLORPROMAZINE; CLOZAPINE; CYTOCHROME P450 2D6; CYTOCHROME P450 INHIBITOR; ESTRADIOL; FLECAINIDE; FLUOXETINE; FLUVOXAMINE; GLUTAMIC ACID; GLUTAMINE; HALOFANTRINE; HALOPERIDOL; IMIPRAMINE; INDINAVIR; LEUCINE; LIGAND; LORATADINE; METOCLOPRAMIDE; METOPROLOL; MIANSERIN; OLANZAPINE; OXATOMIDE; PAROXETINE; PHENYLALANINE; SERINE; UNINDEXED DRUG;

ACCURACY; ARTICLE; CHINESE HERB; DRUG PROTEIN BINDING; DRUG SCREENING; ENZYME ACTIVE SITE; HYDROGEN BOND; HYDROPHOBICITY; MOLECULAR DOCKING; MOLECULAR INTERACTION; MOLECULAR MODEL; MUTATION; NONHUMAN; PHARMACOPHORE; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SCUTELLARIA BAICALENSIS; VALIDATION PROCESS; WILD TYPE;

SCUTELLARIA BAICALENSIS;

CATALYTIC DOMAIN; CYTOCHROME P-450 CYP2D6; DRUGS, CHINESE HERBAL; ENZYME INHIBITORS; HIGH-THROUGHPUT SCREENING ASSAYS; HUMANS; LIGANDS; MODELS, MOLECULAR; SCUTELLARIA BAICALENSIS; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84863246281     PISSN: 13862073     EISSN: 18755402     Source Type: Journal    
DOI: 10.2174/138620712798280826     Document Type: Article

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