Investigation of binding features: Effects on the interaction between CYP2A6 and inhibitors

Journal of Computational Chemistry

Volumn 31, Issue 9, 2010, Pages 1822-1831

  Ai, Chunzhi ^a,b   Li, Yan ^c   Wang, Yonghua ^d   Li, Wei ^a,b   Dong, Peipei ^a,b   Ge, Guangbo ^a,b   Yang, L ^a  

^a DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

^b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

^c DALIAN UNIVERSITY OF TECHNOLOGY   (China)

^d NORTHWEST A F UNIVERSITY   (China)

Author keywords

CYP2A6 ligand interaction; Docking; Molecular electrostatic potential; Molecular lipophilic potential; Orbital energies

Indexed keywords

ACTIVE SITE; BAND GAP ENERGY; BINDING SPECIFICITIES; BIOACTIVE CONFORMATION; COMPUTATIONAL INVESTIGATION; CYP2A6-LIGAND INTERACTION; DENSITY FUNCTIONAL THEORY METHODS; ENERGY DIFFERENCES; HIGHEST OCCUPIED MOLECULAR ORBITAL; INHIBITION ACTIVITY; INHIBITORY EFFECT; KEY FEATURE; LIGAND INTERACTIONS; LOWEST UNOCCUPIED MOLECULAR ORBITAL; MOLECULAR ELECTROSTATIC POTENTIALS; MOLECULAR FEATURE; ORBITAL ENERGY;

DENSITY FUNCTIONAL THEORY; DOCKING; ELECTRIC FURNACES; ELECTROSTATICS; ENZYMES; LIGANDS; MOLECULAR INTERACTIONS; MOLECULAR MODELING; MOLECULAR ORBITALS; NAPHTHALENE;

BINDING ENERGY;

COUMARIN 7 HYDROXYLASE; COUMARIN 7-HYDROXYLASE; ENZYME INHIBITOR; NAPHTHALENE DERIVATIVE; UNSPECIFIC MONOOXYGENASE;

ARTICLE; BINDING SITE; CHEMISTRY; DRUG ANTAGONISM; ENZYME SPECIFICITY; HUMAN; IC 50; METABOLISM; QUANTUM THEORY; STATIC ELECTRICITY; STRUCTURE ACTIVITY RELATION;

ARYL HYDROCARBON HYDROXYLASES; BINDING SITES; ENZYME INHIBITORS; HUMANS; INHIBITORY CONCENTRATION 50; NAPHTHALENES; QUANTUM THEORY; STATIC ELECTRICITY; STRUCTURE-ACTIVITY RELATIONSHIP; SUBSTRATE SPECIFICITY;

EID: 77953207457     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.10021/jcc.21455     Document Type: Article

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