TY - JOUR
T1 - Reactivity patterns of cytochrome P450 enzymes
T2 - Multifunctionality of the active species, and the two states-two oxidants conundrum
AU - Shaik, Sason
AU - Hirao, Hajime
AU - Kumar, Devesh
PY - 2007
Y1 - 2007
N2 - This focused review discusses mechanisms of oxygenation of organic compounds by cytochrome P450, based on density functional theory (DFT) and hybrid DFT and molecular mechanics (DFT/MM). The reactivity of the active species, Compound I, generally involves two-state reactivity (TSR) and sometimes multi-state reactivity (MSR). The reactivity of the ferric-hydroperoxide species (Compound 0) is reviewed too. According to DFT calculations, Compound 0 must be silent in the presence of Compound I. Much of the experimental mechanistic data is shown to be accounted for by the TSR/MSR concept.
AB - This focused review discusses mechanisms of oxygenation of organic compounds by cytochrome P450, based on density functional theory (DFT) and hybrid DFT and molecular mechanics (DFT/MM). The reactivity of the active species, Compound I, generally involves two-state reactivity (TSR) and sometimes multi-state reactivity (MSR). The reactivity of the ferric-hydroperoxide species (Compound 0) is reviewed too. According to DFT calculations, Compound 0 must be silent in the presence of Compound I. Much of the experimental mechanistic data is shown to be accounted for by the TSR/MSR concept.
UR - http://www.scopus.com/inward/record.url?scp=34249787625&partnerID=8YFLogxK
U2 - 10.1039/b604192m
DO - 10.1039/b604192m
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C2 - 17534529
AN - SCOPUS:34249787625
SN - 0265-0568
VL - 24
SP - 533
EP - 552
JO - Natural Product Reports
JF - Natural Product Reports
IS - 3
ER -