In Silico Toxicity Assessment of Organophosphates: A DFT and Molecular Docking Study on Their Interaction with Human Serum Albumin (HSA)

Published: Jan. 12, 2025

This study presents an _in silico_ analysis of the toxicity Organophosphates (OPs) through their interaction with Human Serum Albumin (HSA) protein using density functional theory (DFT) and molecular docking approaches. Organophosphates, known for widespread use as pesticides, have raised significant concerns due to potential toxicological effects. To investigate mechanisms underlying OP toxicity, we conducted DFT calculations determine electronic properties reactivity selective compounds. Molecular simulations were performed explore binding affinity, sites, conformational changes HSA upon exposure OPs. The revealed key descriptors, such HOMO-LUMO gap electrostatic potential, that indicate high OPs biological molecules. Docking results showed strong affinities between HSA, particularly at sites involved in metabolite drug transport, suggesting interference protein’s native function. was further supported by dynamics simulations, which confirmed stability OP-HSA complex over time. These findings provide critical insights into basis organophosphate emphasizing importance HSA. combined approach offers a valuable framework predicting behavior lays foundation vitro_ vivo_ studies.

Language: Английский

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An electrochemical sensor utilizing the biocarbon/tin dioxide composite for sensitive detection of fenitrothion

Ionics, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 11, 2025

Language: Английский

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Pesticide exposure and acute health problems among pesticide processing industry workers in Ethiopia

Toxicology Reports, Journal Year: 2025, Volume and Issue: unknown, P. 101997 - 101997

Published: March 1, 2025

Occupational exposure to pesticides` manufacturing, formulating and applications can have a potential harm humans` health in acutely or chronically. This study aims assess pesticide acute intoxication among processing industry workers Ethiopia. A cross-sectional was conducted 90 male workers` through face-to-face interviews. Data were collected using kobo Collect v2024.1.3 exported SPSS version 27 for analysis. Descriptive statistics binary logistic regression applied statistical data The overall prevalence of (API) 80 % (95 CI 71.1 - 87.4 %). Approximately, 60 %, 46.7 42.2 38.9 33.3 the participants reported experiencing exposure-related muscle weakness, headache, eye irritation, skin irritations upper respiratory tract respectively. factor found be associated with improper utilization personal protective equipment (PPE) regardless time season (AOR, 11; 95 CI, 2.29, 48.83). Pesticide effects are significant occupational concern this study. Inadequate use PPE increases risk these effects. Therefore, proper strict enforcement crucial protection.

Language: Английский

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Relationship of Cholinesterase with Erythrocyte Index of Female Farmers in Vegetable Farming Area

Jurnal Kebidanan Midwiferia, Journal Year: 2025, Volume and Issue: 11(1), P. 35 - 53

Published: April 22, 2025

Reproductive and maternal health in female farmers, especially those exposed to pesticides, is an urgent issue Indonesia. Pesticide exposure during agricultural activities can cause disorders the reproductive system, pregnancy, fetal development. This study aims analyze relationship between cholinesterase levels (an indicator of pesticide exposure) erythrocyte indices (including Hb, MCV, MCH, MCHC) farmers working vegetable farming areas Agam Regency, West Sumatra. A total 33 divided into two groups, namely pesticide-exposed group (17 people) control (16 people), were used as research samples. The results showed that pesticides had lower than group, with a significant difference. In addition, there was decreased MCHC increased risk anemia group. decrease indicates adverse effects on hematological which has potential complications such menstrual disorders, infertility, pregnancy complications. Therefore, this provides important evidence regarding need for better screening areas. Routine monitoring be effective preventive measure protecting women sector.

Language: Английский

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Fluorometric and Colorimetric Biosensors for the Assay of Cholinesterase Inhibitors

Sensors, Journal Year: 2025, Volume and Issue: 25(9), P. 2674 - 2674

Published: April 23, 2025

Cholinesterases, specifically acetylcholinesterase (AChE) and butyrylcholinesterase (BChE), play critical roles in neurotransmission are key targets for inhibitors with therapeutic toxicological significance. This review focuses on the development application of fluorometric colorimetric biosensors detection cholinesterase inhibitors. These take advantage unique properties AChE BChE to provide sensitive selective methods essential environmental monitoring, food safety, clinical diagnostics. Recent advances assay techniques, including use gold nanoparticles, pseudoperoxidase nanomaterials, innovative enzyme–substrate interactions, highlighted. also discusses challenges future directions optimizing these practical applications, emphasizing their potential enhance public health safety.

Language: Английский

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In SilicoToxicity Assessment of Organophosphates: A DFT and Molecular Docking Study on Their Interaction with Human Serum Albumin (HSA)

bioRxiv (Cold Spring Harbor Laboratory), Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 17, 2024

Abstract This study presents an in silico analysis of the toxicity Organophosphates (OPs) through their interaction with Human Serum Albumin (HSA) protein using density functional theory (DFT) and molecular docking approaches. Organophosphates, known for widespread use as pesticides, have raised significant concerns due to potential toxicological effects. To investigate mechanisms underlying OP toxicity, we conducted DFT calculations determine electronic properties reactivity selective compounds. Molecular simulations were performed explore binding affinity, sites, conformational changes HSA upon exposure OPs. The revealed key descriptors, such HOMO-LUMO gap electrostatic potential, that indicate high OPs biological molecules. Docking results showed strong affinities between HSA, particularly at sites involved metabolite drug transport, suggesting interference protein’s native function. was further supported by dynamics simulations, which confirmed stability OP-HSA complex over time. These findings provide critical insights into basis organophosphate emphasizing importance HSA. combined approach offers a valuable framework predicting behavior lays foundation vitro vivo studies. Graphical

Language: Английский

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Disclosing the Complexities of Childhood Neurodevelopmental Disorders

Children, Journal Year: 2024, Volume and Issue: 12(1), P. 16 - 16

Published: Dec. 25, 2024

Neurodevelopmental disorders represent an important and complex area of pediatric medicine, including a wide range conditions affecting brain nervous system functioning during development [...].

Language: Английский

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