Title: Energy Decomposition Analysis of the Nature of Coordination Bonding at the Heme Iron Center in Cytochrome P450 Inhibition
Abstract: Inhibition of cytochrome P450 enzymes brings about the problem of drug–drug interaction (DDI); however, much remains to be elucidated regarding the microscopic DDI mechanisms. This study theoretically investigates the coordination bonding formed in the reversible and quasi-irreversible inhibition of cytochrome P450 enzymes. The generalized Kohn–Sham energy decomposition analysis (GKS-EDA) and natural bond orbital (NBO) analysis provide valuable quantum mechanical insights. More information can be found in the Research Article by Shuyang Liu and Hajime Hirao.
Publication Year: 2022
Publication Date: 2022-06-07
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 4
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