Computational and artificial intelligence-based approaches for drug metabolism and transport prediction

B Dudas, MA Miteva - Trends in Pharmacological Sciences, 2024 - cell.com
Drug metabolism and transport, orchestrated by drug-metabolizing enzymes (DMEs) and
drug transporters (DTs), are implicated in drug–drug interactions (DDIs) and adverse drug …

[HTML][HTML] New insight into molecular mechanism of P450-Catalyzed metabolism of emerging contaminants and its consequence for human health: A case study of …

Y Gao, X Hu, C Deng, M Wang, X Niu, N Luo, Y Ji… - Environment …, 2023 - Elsevier
Hydroxylated metabolites in the living body are considered as a potential biomarker of
exposure to emerging contaminations (ECs) and breast cancer, but their formation …

Increased adverse effects during metabolic transformation of short-chain chlorinated paraffins by cytochrome P450: A theoretical insight into 1-chlorodecane

M Wang, Y Gao, G Li, T An - Journal of Hazardous Materials, 2021 - Elsevier
Short-chain chlorinated paraffins (SCCPs), frequently detected in human tissues or organs,
can result in threat to human health by disturbing normal metabolism. However, their …

[HTML][HTML] In Silico simulation of cytochrome P450-mediated metabolism of aromatic amines: a case study of N-hydroxylation

H Zhang, C Wang, F Guo, L Jin, R Song, F Yang… - Ecotoxicology and …, 2022 - Elsevier
Aromatic amines, the widely used raw materials in industry, cause long-term exposure to
human bodies. They can be metabolized by cytochrome P450 enzymes to form active …

Computational study on the metabolic activation mechanism of PeCDD by Cytochrome P450 1A1

L Zhu, J Zhou, Q Zhang, Y Li, W Wang - Journal of Hazardous Materials, 2021 - Elsevier
Cytochrome P450 enzymes (CYPs) are crucial for metabolizing dioxin compounds such as
1, 2, 3, 7, 8-pentachlorodibenzo-p-dioxin (PeCDD). Here we have applied molecular …

Mechanistic insight into biotransformation of novel triazine-based flame retardant 1, 3, 5-tris (2, 3-dibromopropyl)-1, 3, 5-triazinane-2, 4, 6-trione by human cytochrome …

G Ma, K Ma, J Zhang, X Zhao, Q Wang, Y Chen… - Environmental …, 2024 - Elsevier
The escalating focus on the environmental occurrence and toxicology of emerging pollutants
underscores the imperative need for a profound exploration of their metabolic …

细胞色素P450 酶代谢N-亚硝胺类化合物的反应机理研究.

宋润芊, 金玲敏, 苏丽静, 季力 - Asian Journals of …, 2023 - search.ebscohost.com
细胞色素P450 酶在生物体内分布广泛, 在有机污染物的代谢中发挥重要作用. N-
亚硝胺类化合物(N-nitrosamines, NAs) 在P450 酶的初始催化作用下, 所生成的亲电化合物易于 …

[HTML][HTML] Computational simulations uncover enantioselective metabolism of chiral triazole fungicides by human CYP450 enzymes: A case study of tebuconazole

Y Chen, J Zhang, J Lu, H Shi, P Lan, W Wang… - Ecotoxicology and …, 2024 - Elsevier
Tebuconazole (TEB), a prominent chiral triazole fungicide, has been extensively utilized for
plant pathogen control globally. Despite experimental evidence of TEB metabolism in …

Investigating the molecular mechanism of hydroxylated bromdiphenyl ethers to inhibit the thyroid hormone sulfotransferase SULT1A1

G Ma, L Geng, Y Lu, X Wei, H Yu - Chemosphere, 2021 - Elsevier
Hydroxylated bromodiphenyl ethers (OH-BDEs) have raised great concern due to their
potential endocrine disrupting effects on humans. In vitro experiments have indicated OH …

Binding and metabolism of brominated flame retardant β-1, 2-Dibromo-4-(1, 2-dibromoethyl) cyclohexane in human microsomal P450 enzymes: insights from …

G Ma, H Yu, C Han, Y Jia, X Wei… - Chemical Research in …, 2020 - ACS Publications
The emerging brominated flame retardant, 1, 2-dibromo-4-(1, 2-dibromoethyl) cyclohexane
(TBECH), has recently attracted strong interest due to its extensive detection in the …