Drug interaction study of flavonoids toward CYP3A4 and their quantitative structure activity relationship (QSAR) analysis for predicting potential effects

Toxicology Letters
Yannan LiXiaochi Ma

Abstract

The high risk of herb-drug interactions (HDIs) mediated by the herbal medicines and dietary supplements which containing abundant flavonoids had become more and more frequent in our daily life. In our study, the inhibition activities of 44 different structures of flavonoids toward human CYPs were systemically evaluated for the first time. According to our results, a remarkable structure-dependent inhibition behavior toward CYP3A4 was observed in vitro. Some flavonoids such as licoflavone (12) and irilone (30) exhibited the selective inhibition toward CYP3 A4 rather than other major human CYPs. To illustrate the interaction mechanism, the inhibition kinetics of various compounds was further performed. Sophoranone (1), apigenin (10), baicalein (11), 5,4'-dihydroxy-3,6,7,8,3'-pentamethoxyflavone (15), myricetin (23) and kushenol K (38) remarkably inhibited the CYP3 A4-catalyzed bufalin 5'-hydroxylation reaction, with Ki values of 2.17 ± 0.29, 6.15 ± 0.39, 9.18 ± 3.40, 2.30 ± 0.36, 5.00 ± 2.77 and 1.35 ± 0.25 μM, respectively. Importantly, compounds 1, 11, 15, 23 and 38 could significantly inhibit the metabolism of some clinical drugs in vitro, and these drug-drug interactions (DDIs) of myricetin (23) or kushenol K (38) with clinic...Continue Reading

Citations

Mar 24, 2020·Pharmaceutical Biology·Bo WangWeiping Ji
Oct 12, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Darija Šarić MustapićMirza Bojić
Mar 9, 2021·Journal of Enzyme Inhibition and Medicinal Chemistry·Xiangge TianXiaochi Ma
Jan 13, 2021·Journal of Chromatographic Science·Asha B ThomasShatrughna S Nagrik
May 27, 2021·Critical Reviews in Toxicology·Raneem E MoustafaSuleiman I Sharif
Jul 23, 2021·Food and Chemical Toxicology : an International Journal Published for the British Industrial Biological Research Association·Shanoo SuroowanMohamad Fawzi Mahomoodally

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