aceMechanistic insight into Metabolic Activation Mechanism of Aniline Disinfection Byproducts catalyzed by P450 Enzymes from Distinct Species: N-hydroxylation Mechanism
Disinfection by-products (DBPs) are emerging environmental pollutants generated from reactions between disinfectants and precursor compounds in the water treatment, which pose a serious toxicity effect to the ecological environment and human health. Metabolism, especially by P450 enzymes, is responsible for both the toxification and detoxification of xenobiotics in humans and other organisms. Multidisciplinary theoretical approaches utilizing density functional theory (DFT), quantitative structure-activity relat…
Researchers developed a machine learning driven QSAR model using four molecular descriptors to predict energy barriers for N-hydroxylation of aniline disinfection byproducts, achieving R2 around 0.8.
Findings rely on computational predictions rather than experimental validation; toxicity is predicted in silico and QSAR accuracy is moderate with R2 approximately 0.8, and QM/MM comparison limited to four species and one representative compound.
Evidence
- Peer-reviewedEnvironmental Pollution2026-10-03
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Truvace Impact Record TRV-2026-1306, v1: “Mechanistic insight into Metabolic Activation Mechanism of Aniline Disinfection Byproducts catalyzed by P450 Enzymes from Distinct Species: N-hydroxylation Mechanism.” Truvace, 2026-10-07. /record/TRV-2026-1306 (accessed at citation time). sha256 c3eb6be79cf8c1e9…
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