{"title":"Structural characterization of permethrin-human hemoglobin binding using various molecular docking tools","authors":"Shweta Singh, Priyanka Gopi, Prateek Pandya, Jyoti Singh","doi":"10.1016/j.comtox.2023.100291","DOIUrl":null,"url":null,"abstract":"<div><p>A molecular docking investigation was conducted to study the interaction between permethrin (PMT), a commonly used pyrethroid insecticide, known for its toxic effects on various organisms, including insects, aquatic life, and mammals, including humans with hemoglobin (HB). To assess its potential binding with the HB target, molecular docking simulations were conducted using different software. Each software has unique algorithms and scoring methods. Employing multiple tools helped us confirm and understand the interaction better. The results indicated high binding strengths across the various docking web servers. The PMT-HB complexation was largely stabilized via the hydrophobic interactions and Van der Waals forces. Also, PMT exhibited binding at a significant distance from the heme, indicating that it does not interfere with the essential biological function of HB, which is the binding of oxygen. In addition, the analysis of toxicological parameters revealed that PMT possesses the ability to induce acute oral and dermal toxicity.</p></div>","PeriodicalId":37651,"journal":{"name":"Computational Toxicology","volume":"28 ","pages":"Article 100291"},"PeriodicalIF":3.1000,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Toxicology","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2468111323000324","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"TOXICOLOGY","Score":null,"Total":0}
引用次数: 0
Abstract
A molecular docking investigation was conducted to study the interaction between permethrin (PMT), a commonly used pyrethroid insecticide, known for its toxic effects on various organisms, including insects, aquatic life, and mammals, including humans with hemoglobin (HB). To assess its potential binding with the HB target, molecular docking simulations were conducted using different software. Each software has unique algorithms and scoring methods. Employing multiple tools helped us confirm and understand the interaction better. The results indicated high binding strengths across the various docking web servers. The PMT-HB complexation was largely stabilized via the hydrophobic interactions and Van der Waals forces. Also, PMT exhibited binding at a significant distance from the heme, indicating that it does not interfere with the essential biological function of HB, which is the binding of oxygen. In addition, the analysis of toxicological parameters revealed that PMT possesses the ability to induce acute oral and dermal toxicity.
期刊介绍：
Computational Toxicology is an international journal publishing computational approaches that assist in the toxicological evaluation of new and existing chemical substances assisting in their safety assessment. -All effects relating to human health and environmental toxicity and fate -Prediction of toxicity, metabolism, fate and physico-chemical properties -The development of models from read-across, (Q)SARs, PBPK, QIVIVE, Multi-Scale Models -Big Data in toxicology: integration, management, analysis -Implementation of models through AOPs, IATA, TTC -Regulatory acceptance of models: evaluation, verification and validation -From metals, to small organic molecules to nanoparticles -Pharmaceuticals, pesticides, foods, cosmetics, fine chemicals -Bringing together the views of industry, regulators, academia, NGOs
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