A DFT study of the heme role in the N-demethylation of theophylline mediated by compound i of cytochrome P450

Materials Transactions

Volumn 48, Issue 4, 2007, Pages 730-734

  Ismael, Mohamed ^a   Del Carpio, Carlos A ^a   Shaikh, Abdul Rajjak ^a   Tsuboi, Hideyuki ^a   Koyama, Michihisa ^a   Hatakeyama, Nozomu ^a   Endou, Akira ^a   Takaba, Hiromitsu ^a   Kubo, Momoji ^a,b   Broclawik, Ewa ^c   Miyamoto, Akira ^a  

^a TOHOKU UNIVERSITY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c INSTITUTE OF CATALYSIS AND SURFACE CHEMISTRY   (Poland)

Author keywords

Compound I; CYP1A2; Hydrogen atom transfer mechanism; Metabolism; Single electron transfer mechanism; Theophylline

Indexed keywords

ACTIVATION ENERGY; AMINES; DENSITY FUNCTIONAL THEORY; ELECTRON TRANSITIONS; METABOLISM; REACTION KINETICS;

HYDROGEN ATOM TRANSFER MECHANISM; SINGLE ELECTRON TRANSFER MECHANISM; THEOPHYLLINE; TRANSITION STATE;

PROTEINS;

EID: 34249774860     PISSN: 13459678     EISSN: None     Source Type: Journal    
DOI: 10.2320/matertrans.48.730     Document Type: Conference Paper

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