2020
DOI: 10.1021/acs.chemrestox.0c00013
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Biotransformation Mechanism of Pesticides by Cytochrome P450: A DFT Study on Dieldrin

Abstract: Pesticide biotransformation, especially by cytochrome P450 enzymes (CYPs), may produce metabolites with substantially altered toxicological and physicochemical profiles, which has drawn great attention as a basis for environmental risk assessment. CYPs are active in the metabolism of various reactions of pesticides, and there are potentially different short-lived oxidant species in CYPs (Compound I vs Compound 0), which make elucidating their biotransformation mechanism challenging. To facilitate this task, we… Show more

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Cited by 20 publications
(13 citation statements)
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“…Cell viability was assessed colorimetrically using 3-(4,5-dimethylthiazol-2yl)-2,5-diphenyl-2H-tetrazolium bromide (MTT; Amresco, Solon, OH). HepG2 cells were plated in 96well plates and then treated with PCZ (5,10,20,40,80, and 160 μM) or DMSO (vehicle control (VC)) for 24, 48, and 72 h (n = 3 wells per group). The cells were replaced with 100 μL of fresh medium containing 10 μL of a MTT solution (5 mg per mL in PBS) for 3 h at 37 °C in a humidified 5% CO 2 incubator.…”
Section: ■ Materials and Methodsmentioning
confidence: 99%
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“…Cell viability was assessed colorimetrically using 3-(4,5-dimethylthiazol-2yl)-2,5-diphenyl-2H-tetrazolium bromide (MTT; Amresco, Solon, OH). HepG2 cells were plated in 96well plates and then treated with PCZ (5,10,20,40,80, and 160 μM) or DMSO (vehicle control (VC)) for 24, 48, and 72 h (n = 3 wells per group). The cells were replaced with 100 μL of fresh medium containing 10 μL of a MTT solution (5 mg per mL in PBS) for 3 h at 37 °C in a humidified 5% CO 2 incubator.…”
Section: ■ Materials and Methodsmentioning
confidence: 99%
“…Cell membrane integrity was evaluated from the release of lactate dehydrogenase (LDH), using a Cytox 96 Non-Radioactive Cytotoxicity Assay kit (Promega, Madison, WI). Briefly, HepG2 cells were seeded in 96-well plates and treated with PCZ (5,10,20,40,80, and 160 μM) or DMSO (vehicle control) for 24, 48, and 72 h (n = 3 wells per group). The maximum LDH release was measured with the addition of 10× lysis solution (10 μL per 100 μL) 45 min before adding the CytoTox 96 reagent.…”
Section: ■ Materials and Methodsmentioning
confidence: 99%
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“…These methods can rationalize the stereospecific binding pose of ligand and its proximity to iron­(III) or iron­(IV)-oxo species in the CYP active site, which is beneficial for predicting the potential site of metabolism and the relevant metabolites of CYP ligand. Furthermore, the CYP-ligand binding free energies calculated from MD simulations can serve as a potential criterion of estimating the binding affinity of substrate in various CYPs. Another theoretical method, the reactivity-based quantum chemical calculations that can shed light on the reactivity controlled by electronic structure, has also been extensively used to clarify the metabolic mechanism and selectivity of CYPs toward emerging contaminants in recent years. …”
Section: Introductionmentioning
confidence: 99%