Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations

Journal of the American Chemical Society

Volumn 134, Issue 28, 2012, Pages 11559-11572

  Huang, He ^a   Ji, Haitao ^a,e   Li, Huiying ^b   Jing, Qing ^a   Labby, Kristin Jansen ^a   Martásek, Pavel ^c,d   Roman, Linda J ^c   Poulos, Thomas L ^b   Silverman, Richard B ^a  

^a NORTHWESTERN UNIVERSITY   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c UNIVERSITY OF TEXAS HEALTH SCIENCE CENTER AT SAN ANTONIO   (United States)

^d CHARLES UNIVERSITY   (Czech Republic)

^e UNIVERSITY OF UTAH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO GROUP; BINDING MODES; HETEROATOMS; HYDROGEN BOND PATTERNS; HYDROPHOBIC INTERACTIONS; INTER-DISCIPLINARY STUDIES; ISOFORMS; MEMBRANE PERMEABILITY; MOLECULAR DOCKING; MOLECULAR DYNAMICS SIMULATIONS; NEURONAL NITRIC-OXIDE SYNTHASE (NNOS); NITRIC-OXIDE SYNTHASE; PATHOPHYSIOLOGIC; POSITIVE CHARGES; PYRIDINE ANALOGUES; STABILIZING LIGANDS; SUBSTRATE BINDING; WATER MOLECULE;

BINDING ENERGY; BIOCHEMISTRY; CRYSTALLOGRAPHY; LIGANDS; MOLECULAR DYNAMICS;

NITRIC OXIDE;

LIGAND; NEURONAL NITRIC OXIDE SYNTHASE; NITRIC OXIDE SYNTHASE INHIBITOR; PYRIDINE DERIVATIVE;

ARTICLE; CONTROLLED STUDY; CRYSTALLOGRAPHY; ENZYME SUBSTRATE COMPLEX; ENZYMOLOGY; HUMAN; HUMAN CELL; HYDROGEN BOND; HYDROPHOBIC INTERACTION CHROMATOGRAPHY; MEMBRANE PERMEABILITY; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PHARMACOPHORE; STATIC ELECTRICITY;

ENZYME INHIBITORS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; NITRIC OXIDE SYNTHASE TYPE I; PROTEIN BINDING;

EID: 84863900992     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja302269r     Document Type: Article

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