Estimation of the binding modes with important human cytochrome P450 enzymes, drug interaction potential, pharmacokinetics, and hepatotoxicity of ginger components using molecular docking, computational, and pharmacokinetic modeling studies

Drug Design, Development and Therapy
Jia-Xuan QiuShengrong Zhu

Abstract

Ginger is one of the most commonly used herbal medicines for the treatment of numerous ailments and improvement of body functions. It may be used in combination with prescribed drugs. The coadministration of ginger with therapeutic drugs raises a concern of potential deleterious drug interactions via the modulation of the expression and/or activity of drug-metabolizing enzymes and drug transporters, resulting in unfavorable therapeutic outcomes. This study aimed to determine the molecular interactions between 12 main active ginger components (6-gingerol, 8-gingerol, 10-gingerol, 6-shogaol, 8-shogaol, 10-shogaol, ar-curcumene, β-bisabolene, β-sesquiphelandrene, 6-gingerdione, (-)-zingiberene, and methyl-6-isogingerol) and human cytochrome P450 (CYP) 1A2, 2C9, 2C19, 2D6, and 3A4 and to predict the absorption, distribution, metabolism, excretion, and toxicity (ADMET) of the 12 ginger components using computational approaches and comprehensive literature search. Docking studies showed that ginger components interacted with a panel of amino acids in the active sites of CYP1A2, 2C9, 2C19, 2D6, and 3A4 mainly through hydrogen bond formation, to a lesser extent, via π-π stacking. The pharmacokinetic simulation studies showed that the [...Continue Reading

Citations

Mar 3, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Eun Chae GongYoung Hee Choi
Jul 20, 2019·Nutrients·Ilaria CampesiFlavia Franconi
Dec 29, 2020·Basic & Clinical Pharmacology & Toxicology·Hongfang LiFushan Tang
Jan 23, 2021·Pharmaceutics·Maria D AuxteroAna I Fernandes
Jan 23, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Rafael BaptistaLuis A J Mur
Apr 18, 2021·Journal of Cancer Research and Clinical Oncology·Clemens P J G WolfJutta Hübner

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CDOCKER
ADMET Predictor
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Discovery Studio
Discovery
AlogP98

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