Reactivity patterns of cytochrome P450 enzymes: Multifunctionality of the active species, and the two states-two oxidants conundrum

Sason Shaik*, Hajime Hirao, Devesh Kumar

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review

100 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)533-552
Number of pages20
JournalNatural Product Reports
Volume24
Issue number3
DOIs
StatePublished - 2007

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