Caffeine Biodegradation by Cytochrome P450 1A2. What Determines the Product Distributions?
Abstract: Caffeine is a natural compound found in plant seeds that after consumption by humans effects the central nervous system as well as the cardiovascular system. In general, the cytochrome P450 enzymes in the liver are involved in the biodegradation of caffeine, which gives paraxanthine, theobromine and theophylline products. There has been debate for many years why multiple products are obtained and how their distributions are determined. To this end we performed a high‐level computational study using a combination of molecular dynamics and quantum mechanical approaches. A series of quantum chemical cluster models on the mechanism of caffeine activation by P450 model complexes give hydrogen atom abstraction barriers that predicts the correct ordering and statistical distribution of products. Our studies highlight that second‐coordination sphere effects and thermochemical properties of the substrate determine the product distributions.
- Location
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Deutsche Nationalbibliothek Frankfurt am Main
- Extent
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Online-Ressource
- Language
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Englisch
- Bibliographic citation
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Caffeine Biodegradation by Cytochrome P450 1A2. What Determines the Product Distributions? ; day:25 ; month:04 ; year:2023 ; extent:11
Chemistry - a European journal ; (25.04.2023) (gesamt 11)
- Creator
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Mokkawes, Thirakorn
de Visser, Sam P.
- DOI
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10.1002/chem.202203875
- URN
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urn:nbn:de:101:1-2023042515580829298599
- Rights
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Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Last update
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14.08.2025, 10:51 AM CEST
Data provider
Deutsche Nationalbibliothek. If you have any questions about the object, please contact the data provider.
Associated
- Mokkawes, Thirakorn
- de Visser, Sam P.