3′-Axial CH 2OH Substitution on Glucopyranose does not Increase Glycogen Phosphorylase Inhibitory Potency. QM/MM-PBSA Calculations Suggest Why

Chemical Biology and Drug Design

Volumn 79, Issue 5, 2012, Pages 663-673

  Manta, Stella ^a   Xipnitou, Andromachi ^a   Kiritsis, Christos ^a   Kantsadi, Anastassia L ^a   Hayes, Joseph M ^b   Skamnaki, Vicky T ^b   Lamprakis, Christos ^b   Kontou, Maria ^a   Zoumpoulakis, Panagiotis ^b   Zographos, Spyridon E ^b   Leonidas, Demetres D ^a   Komiotis, Dimitri ^a  

^a UNIVERSITY OF THESSALY   (Greece)

^b INSTITUTE OF BIOLOGY   (Greece)

Author keywords

Branched C hydroxymethyl nucleosides; Enzyme inhibition; Glide docking; Glycogen phosphorylase; QM MM PBSA; Solvation modeling; Type 2 diabetes; X ray crystallography

Indexed keywords

1 (BETA DEXTRO GLUCOPYRANOSYL)5 FLUOROURACIL; 1 [3' C (HYDROXYMETHYL)BETA DEXTRO GLUCOPYRANOSYL]5 FLUOROURACIL; FLUOROURACIL; GLYCOGEN PHOSPHORYLASE; UNCLASSIFIED DRUG; ANTIDIABETIC AGENT; DRUG DERIVATIVE; ENZYME INHIBITOR; GLUCOSE;

ARTICLE; BINDING AFFINITY; ENERGY COST; HUMAN; MOLECULAR DOCKING; MOLECULAR MECHANICS; NONHUMAN; PRIORITY JOURNAL; QUANTUM MECHANICS; SYNTHESIS; X RAY CRYSTALLOGRAPHY; CHEMISTRY; DRUG ANTAGONISM; DRUG DESIGN; ENZYMOLOGY; METABOLISM; MOLECULAR DYNAMICS; NON INSULIN DEPENDENT DIABETES MELLITUS; THERMODYNAMICS;

CRYSTALLOGRAPHY, X-RAY; DIABETES MELLITUS, TYPE 2; DRUG DESIGN; ENZYME INHIBITORS; GLUCOSE; GLYCOGEN PHOSPHORYLASE; HUMANS; HYPOGLYCEMIC AGENTS; MOLECULAR DYNAMICS SIMULATION; THERMODYNAMICS;

EID: 84859420868     PISSN: 17470277     EISSN: 17470285     Source Type: Journal    
DOI: 10.1111/j.1747-0285.2012.01349.x     Document Type: Article

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