On the mechanism of microsomal prostaglandin E synthase type-2-A theoretical study of endoperoxide reaction with MeS-

Bioorganic and Medicinal Chemistry Letters

Volumn 20, Issue 1, 2010, Pages 338-340

  Li, Yi ^a   Angelastro, Michael ^a   Shimshock, Stephen ^a   Reiling, Stephan ^a   Vaz, Roy J ^a  

^a SANOFI   (France)

Author keywords

Ab initio calculations; Modeling; mPGES 2 enzyme; PGE2; PGES; PGH2; QM MM; Reaction mechanism

Indexed keywords

ENDOPEROXIDE; NUCLEOPHILE; PROSTAGLANDIN E SYNTHASE; PROSTAGLANDIN E SYNTHASE 2; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CHEMICAL STRUCTURE; CONTROLLED STUDY; DEPROTONATION; MOLECULAR MECHANICS; PROTON TRANSPORT; QUANTUM MECHANICS; SUBSTITUTION REACTION; THEORY;

BINDING SITES; CATALYSIS; COMPUTER SIMULATION; INTRAMOLECULAR OXIDOREDUCTASES; MODELS, MOLECULAR; PROSTAGLANDIN ENDOPEROXIDES;

EID: 72149084942     PISSN: 0960894X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmcl.2009.10.100     Document Type: Article

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