Molecular docking and in vitro evaluations reveal the role of human cytochrome P450 3A4 in the cross-coupling metabolism of phenolic xenobiotics

L Liu, H Cui, Y Huang, H Yan, Y Zhou, Y Wan - Environmental Research, 2023 - Elsevier
Metabolism generally transforms xenobiotics into more polar and hydrophilic products,
facilitating their elimination from the body. Recently, a new metabolic pathway that …

Distribution of exogenous and endogenous CYP3A markers and related factors in healthy males and females

J Lee, AHJ Kim, SJ Yi, SH Lee, SH Yoon, KS Yu… - The AAPS journal, 2017 - Springer
Abstract Cytochrome P450 (CYP) 3A is an important drug-metabolizing enzyme in humans.
Assessing CYP3A activity is necessary for predicting therapeutic outcomes or the potential …

Computational prediction for the metabolism of human UDP-glucuronosyltransferase 1A1 substrates

YB Luo, YY Hou, Z Wang, XM Hu, W Li, Y Li… - Computers in Biology …, 2022 - Elsevier
Abstract UDP-glucuronosyltransferase (UGT) 1A1, one of the most important isoforms in
UGTs superfamily, has attracted increasing concerns for its special role in the clearance and …

Site of metabolism prediction for oxidation reactions mediated by oxidoreductases based on chemical bond

S He, M Li, X Ye, H Wang, W Yu, W He, Y Wang… - …, 2017 - academic.oup.com
Motivation The metabolites of exogenous and endogenous compounds play a pivotal role in
the domain of metabolism research. However, they are still unclear for most chemicals in our …

Discovery of Dual ETA/ETB Receptor Antagonists from Traditional Chinese Herbs through in Silico and in Vitro Screening

X Wang, Y Zhang, Q Liu, Z Ai, Y Zhang, Y Xiang… - International Journal of …, 2016 - mdpi.com
Endothelin-1 receptors (ETAR and ETBR) act as a pivotal regulator in the biological effects
of ET-1 and represent a potential drug target for the treatment of multiple cardiovascular …

[HTML][HTML] Development and validation of a method for the simultaneous quantification of endogenous steroids metabolized by CYP3A

Y Lee, W Chae, S Yoon, JY Chung… - Translational and clinical …, 2020 - ncbi.nlm.nih.gov
Abstract Cytochrome P450 (CYP) 3A enzymes, the most important phase 1 drug-
metabolizing enzymes, are responsible for 50% of the metabolism of clinically used drugs …

Combined docking and quantum chemical study on CYP-mediated metabolism of estrogens in man

A Labas, B Kramos, J Olah - Chemical Research in Toxicology, 2017 - ACS Publications
Long-term exposure to estrogens seriously increases the incidence of various diseases
including breast cancer. Experimental studies indicate that cytochrome P450 (CYP) …

Construction of metabolism prediction models for CYP450 3A4, 2D6, and 2C9 based on microsomal metabolic reaction system

SB He, MM Li, BX Zhang, XT Ye, RF Du… - International Journal of …, 2016 - mdpi.com
During the past decades, there have been continuous attempts in the prediction of
metabolism mediated by cytochrome P450s (CYP450s) 3A4, 2D6, and 2C9. However, it has …

Using chemical bond-based method to predict site of metabolism for five biotransformations mediated by CYP 3A4, 2D6, and 2C9

XY Fu, SB He, L Du, ZL Lv, Y Zhang, Q Zhang… - Biochemical …, 2018 - Elsevier
Although it has been proposed for decades to predict site of metabolism (SOM) by in silico
methods, identifying SOM correctly remains an unsolved fundamental problem and is an …

[PDF][PDF] CYP3A4 介导的睾酮和卡马西平与香芹酚的相互作用

李洋, 衣服新 - 中国药理学与毒理学杂志, 2020 - cjpt.magtechjournal.com
目的考察香芹酚对细胞色素P450 酶3A4 (CYP3A4) 介导的睾酮6β 羟化反应和卡马西平10, 11
环氧化反应的抑制作用. 方法人肝微粒体与香芹酚(或阳性对照酮康唑), 探针底物(睾酮或卡马 …