Quantum chemical analysis and biochemical evaluation of the inhibitory activity of puerarin on CYP1B1 enzyme-Reference-Cited by-同舟云学术

Quantum chemical analysis and biochemical evaluation of the inhibitory activity of puerarin on CYP1B1 enzyme

Published:2024-07-31 Issue:8 Volume:53 Page:
ISSN:0366-7022
Container-title:Chemistry Letters
language:en
Short-container-title:

Author:

Li Xue¹,Lu Jinyue¹,Yang Lianrong¹,Tian Yuan¹,Jia Liwei¹,Meng Xin¹²^ORCID

Affiliation:

1. School of Pharmacy, Heilongjiang University of Chinese Medicine , No. 24 Heping Road, Harbin 150040 , P.R. China

2. School of Pharmacy, Zhejiang University , No. 866 Yuhangtang Road, Hangzhou 310058 , P.R. China

Abstract

Abstract The inhibitory activity of puerarin on the CYP1B1 enzyme was evaluated by the 7-ethoxyresorufin O-dealkylation method. At the same time, the density functional theory algorithm, molecular docking, and molecular dynamics simulations were used to verify the stability of the puerarin–CYP1B1 complex. It has been found that puerarin is a potent uncompetitive inhibitor of CYP1B1 (IC50: 1.06 ± 0.15 μM).

Funder

Science Foundation of Heilongjiang Administration of Traditional Chinese Medicine

Publisher

Oxford University Press (OUP)

Link

https://academic.oup.com/chemlett/article-pdf/53/8/upae160/58904991/upae160.pdf

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