Molecular dynamics simulation of carbonyl reductase 1 clarifies the structural switch in drug metabolism

Molecular dynamics simulation of carbonyl reductase 1 clarifies the structural switch in drug metabolism

Carbonyl reductase 1 (CBR1), a short-chain dehydrogenase/reductase, is important in the phase I reduction of drugs. Glutathione (GSH) facilitates the access of low-affinity substrates to the CBR1 active site. This study investigates the path of substrates to the CBR1 active site when GSH occludes th...

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Bibliographic Details
Main Authors: Mahmoud Kandeel, Abdullah Alzahrani
Format: Article
Language:English
Published: Taylor & Francis Group 2020-01-01
Series:Journal of Taibah University for Science
Subjects:
carbonyl reductase
molecular dynamics
enzyme
docking
Online Access:http://dx.doi.org/10.1080/16583655.2020.1821502

Internet

http://dx.doi.org/10.1080/16583655.2020.1821502

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