title: A predictive pattern of computed barriers for C-h hydroxylation by compound I of cytochrome p450.
abstract: The communication presents DFT calculations of 10 different C-H hydroxylation barriers by the active species of the enzyme cytochrome P450. The work demonstrates the existence of an excellent barrier-bond energy correlation. The so-obtained equation of the straight line is demonstrated to be useful for predicting barriers of related C-H activation processes, as well as for assessing barrier heights within the protein environment. This facility is demonstrated be estimating the barrier of camphor hydroxylation by P450cam.
authors.affiliation: Department of Chemistry and the Lise Meitner-Minerva Center for Computational Quantum Chemistry, The Hebrew University of Jerusalem, 91904 Jerusalem, Israel.
authors.forename: Sam P
authors.initials: SP
authors.lastname: de Visser
authors.forename: Devesh
authors.initials: D
authors.lastname: Kumar
authors.forename: Shimrit
authors.initials: S
authors.lastname: Cohen
authors.forename: Ronen
authors.initials: R
authors.lastname: Shacham
authors.forename: Sason
authors.initials: S
authors.lastname: Shaik
mesh_terms: D000473:Alkanes / Q000737:chemistry* / Q000378:metabolism; D001555:Benzene Derivatives / Q000737:chemistry / Q000378:metabolism; D019475:Camphor 5-Monooxygenase / Q000737:chemistry / Q000378:metabolism; D003577:Cytochrome P-450 Enzyme System / Q000737:chemistry* / Q000378:metabolism; D005290:Ferric Compounds / Q000737:chemistry / Q000378:metabolism; D006859:Hydrogen / Q000737:chemistry / Q000378:metabolism; D006900:Hydroxylation; D058085:Iron Compounds / Q000737:chemistry* / Q000378:metabolism; D010636:Phenols / Q000737:chemistry / Q000378:metabolism; D013816:Thermodynamics
chemical_list: D000473:Alkanes; D001555:Benzene Derivatives; D005290:Ferric Compounds; D058085:Iron Compounds; D010636:Phenols; C000499:ferric oxide; C042329:phenoxy radical; D006859:Hydrogen; D003577:Cytochrome P-450 Enzyme System; D019475:Camphor 5-Monooxygenase