Sourcing the affinity of flavonoids for the glycogen phosphorylase inhibitor site via crystallography, kinetics and QM/MM-PBSA binding studies: Comparison of chrysin and flavopiridol

Food and Chemical Toxicology

Volumn 61, Issue , 2013, Pages 14-27

  Tsitsanou, Katerina E ^a   Hayes, Joseph M ^a,b   Keramioti, Maria ^a   Mamais, Michalis ^a   Oikonomakos, Nikos G ^a   Kato, Atsushi ^c   Leonidas, Demetres D ^d   Zographos, Spyros E ^a  

^a INSTITUTE OF BIOLOGY   (Greece)

^b UNIVERSITY OF CENTRAL LANCASHIRE   (United Kingdom)

^c UNIVERSITY OF TOYAMA   (Japan)

^d UNIVERSITY OF THESSALY   (Greece)

Author keywords

Chrysin; Flavonoids; Flavopiridol; Glycogen phosphorylase; Quercetagetin; Type 2 diabetes

Indexed keywords

ADENOSINE PHOSPHATE; AROMATIC AMINO ACID; CHRYSIN; ENZYME INHIBITOR; FLAVONOID; FLAVOPIRIDOL; GLYCOGEN PHOSPHORYLASE; GLYCOGEN PHOSPHORYLASE INHIBITOR; PHENYLALANINE; PIPERIDINE DERIVATIVE; TYROSINE; UNCLASSIFIED DRUG;

ALLOSTERISM; ANALYTIC METHOD; ARTICLE; BINDING AFFINITY; CONTROLLED STUDY; CRYSTAL STRUCTURE; CRYSTALLOGRAPHY; DRUG BINDING SITE; DRUG STRUCTURE; ENZYME INHIBITION; ENZYME KINETICS; INTERCALATION COMPLEX; MATHEMATICAL COMPUTING; MOLECULAR DOCKING; MOLECULAR MECHANICS; MOLECULAR MODEL; PREDICTION; QM MM PBSA METHOD; QUANTUM MECHANICS; REPRODUCIBILITY; SOLVATION; STATISTICAL ANALYSIS;

BASIS SET SUPERPOSITION ERROR; BFE; BINDING FREE ENERGY; BSSE; CCSD(T); CHRYSIN; COUPLED CLUSTER SINGLE AND DOUBLES WITH PERTURBATIVE TRIPLES; DENSITY FUNCTIONAL THEORY; DFT; ELECTROSTATIC POTENTIAL; ESP; FLAVONOIDS; FLAVOPIRIDOL; GLC-1-P; GLUCOSE 1-PHOSPHATE; GLYCOGEN PHOSPHORYLASE; GLYCOGEN PHOSPHORYLASE B; GPB; META-EXCHANGE-CORRELATION FUNCTIONAL WITH DOUBLE NONLOCAL EXCHANGE AMOUNT; MM; MO6-2X; MOLECULAR MECHANICS; MOLECULAR ORBITAL PACKAGE; MOPAC; NDDO; NEGLECT OF DIATOMIC DIFFERENTIAL OVERLAP; OPLS-AA; OPTIMIZED POTENTIAL FOR LIQUID SIMULATIONS-ALL ATOMS; PLP; PYRIDOXAL-5′-PHOSPHATE; QM; QM-PLD; QM/MM-PBSA; QUANTUM MECHANICS; QUANTUM MECHANICS-POLARIZED LIGAND DOCKING; QUANTUM MECHANICS/MOLECULAR MECHANICS/POISSON-BOLTZMANN-SURFACE AREA; QUERCETAGETIN; RABBIT MUSCLE GLYCOGEN PHOSPHORYLASE; RMGPB; RMSD; ROOT-MEAN-SQUARE DEVIATION; T2D; TYPE 2 DIABETES; TYPE-2 DIABETES; VAN DER WAALS; VDW;

ADENOSINE MONOPHOSPHATE; ANIMALS; BINDING SITES; BINDING, COMPETITIVE; CHROMONES; CRYSTALLOGRAPHY, X-RAY; ENZYME INHIBITORS; FLAVONOIDS; GLYCOGEN PHOSPHORYLASE; KINETICS; MODELS, MOLECULAR; MOLECULAR DOCKING SIMULATION; PIPERIDINES; PROTEIN CONFORMATION; RABBITS; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84888830305     PISSN: 02786915     EISSN: 18736351     Source Type: Journal    
DOI: 10.1016/j.fct.2012.12.030     Document Type: Article

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