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Yamazoe Y, Murayama N, Yoshinari K. Refined CYP2E1. Drug Metab Pharmacokinet. 2021;41:100413doi: 10.1016/j.dmpk.2021.100413.
Yamazoe, Y., Murayama, N., & Yoshinari, K. (2021). Refined CYP2E1. Drug metabolism and pharmacokinetics, 41100413. https://doi.org/10.1016/j.dmpk.2021.100413
Yamazoe, Yasushi, et al. "Refined CYP2E1." Drug metabolism and pharmacokinetics vol. 41 (2021): 100413. doi: https://doi.org/10.1016/j.dmpk.2021.100413
Yamazoe Y, Murayama N, Yoshinari K. Refined CYP2E1. Drug Metab Pharmacokinet. 2021 Aug 19;41:100413. doi: 10.1016/j.dmpk.2021.100413. Epub 2021 Aug 19. PMID: 34673327.
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Drug Metab Pharmacokinet. 2021 Aug 19;41:100413. doi: 10.1016/j.dmpk.2021.100413. Epub 2021 Aug 19.

Refined CYP2E1.

Drug metabolism and pharmacokinetics

Yasushi Yamazoe, Norie Murayama, Kouichi Yoshinari

Affiliations

  1. Division of Drug Metabolism and Molecular Toxicology, Graduate School of Pharmaceutical Sciences, Tohoku University, 6-3 Aramaki-Aoba, Aoba-ku, Sendai, 980-8578, Japan; Division of Risk Assessment, National Institute of Health Sciences, Tonomachi 3-25-26, Kawasaki-ku, Kanagawa, 210-9501, Japan. Electronic address: [email protected].
  2. Laboratory of Drug Metabolism and Pharmacokinetics, Showa Pharmaceutical University, Machida, Tokyo, 194-8543, Japan.
  3. Laboratory of Molecular Toxicology, School of Pharmaceutical Sciences, University of Shizuoka, 52-1 Yada, Suruga-ku, Shizuoka, 422-8526, Japan.

PMID: 34673327 DOI: 10.1016/j.dmpk.2021.100413

Abstract

A Template system for a prediction of human CYP2E1-mediated reactions (Drug Metab Rev 2011) has been refined with the introduction of ideas of Trigger-residue and the residue-initiated movement of ligands in the active site. The refined system also includes ideas of bi-molecule binding and angled-placement, which allow to sit diverse types of ligands on Template. With the use of these ideas in common with other Template systems for human CYP1A1, CYP1A2 and CYP3A4 (Drug Metab Pharmacokinet 2016, 2017, 2019, and 2020), 349 reactions of 192 distinct chemicals published as CYP2E1 ligands were examined in the refined system. Verifications of good and poor substrates, regioselectivity and also inhibitory interaction were available faithfully for these ligands from their placements on the refined Template and rules for interaction modes, accompanied with their deciphering information to lead to the judgements. The refined CYP2E1 Template system will thus offer more reliable estimations of human CYP2E1 catalysis toward ligands of diverse structures.

Copyright © 2021 The Japanese Society for the Study of Xenobiotics. Published by Elsevier Ltd. All rights reserved.

Keywords: CYP2E1-mediated metabolism; Fused-grid template; Regioselective reaction

Conflict of interest statement

Declaration of competing interest The authors declare no conflict of interest.

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