In silico prediction, characterization and molecular docking studies on Glutathione-S-transferase as a molecular sieve for toxic agrochemicals explored in survey of North Indian farmers

In silico prediction, characterization and molecular docking studies on Glutathione-S-transferase as a molecular sieve for toxic agrochemicals explored in survey of North Indian farmers

All across the globe, India is considered as an agricultural nation because its agro products drive the economy. An increase in population growth and a hike in food demands lead to the use of hazardous chemicals in farm fields. An in-depth field survey in Northern India was conducted to understand t...

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Main Authors: Aggarwal Ritika, Gera Ritika, Jain Nikita, Kaur Bableen, Murali Arunima, Baruah Minakshi, Supriya Anu, Atre Nitin, Khedkar Dinesh
Format: Article
Language:English
Published: Elsevier 2021-09-01
Series:Heliyon
Subjects:
Glutathione transferase
Bordeaux mixture
Indoxacarb
Agrochemical
Molecular docking
Online Access:http://www.sciencedirect.com/science/article/pii/S2405844021019782
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spelling doaj-3503af7d931342b5b8c9646d1b22c0422021-10-04T10:51:19ZengElsevierHeliyon2405-84402021-09-0179e07875In silico prediction, characterization and molecular docking studies on Glutathione-S-transferase as a molecular sieve for toxic agrochemicals explored in survey of North Indian farmersAggarwal Ritika0Gera Ritika1Jain Nikita2Kaur Bableen3Murali Arunima4Baruah Minakshi5Supriya Anu6Atre Nitin7Khedkar Dinesh8Department of Biosciences and Bioengineering, Indian Institute of Technology Bombay, Powai, Mumbai, Maharashtra, 400076, IndiaDepartment of Biotechnology, Ambala College of Engineering and Applied Research, Devsthali Ambala, Kurukshetra University, Kurukshetra, Haryana, 133101, IndiaDepartment of Chemistry, JAV College, CCS University, Meerut, Uttar Pradesh, 250611, IndiaDepartment of Biotechnology, Jamia Millia Islamia University, Okhla, Delhi, 110025, IndiaDepartment of Biotechnology, St. Thomas College, Ruabandha Bhilai, Hemachand Yadav University, Chattisgarh, 490009, IndiaDepartment of Biotechnology, Gauhati University, Guwahati, Assam, 781030, IndiaDepartment of Chemistry, Central University of Haryana, Jant-Pali, Mahendragarh, Haryana, 123031, IndiaBioinformatics and Data Management, ICMR - National Institute of Virology, Pune, IndiaDept of Botany, Shri Shivaji Science College, Amravati, Sant Gadgebaba Amravati University, Amravati, India; Corresponding author.All across the globe, India is considered as an agricultural nation because its agro products drive the economy. An increase in population growth and a hike in food demands lead to the use of hazardous chemicals in farm fields. An in-depth field survey in Northern India was conducted to understand the types of agrochemicals that were used, farmers' knowledge about their safe handling, and their practices on its usage. Ninety-two responders (primarily farmers) from 37 districts of 12 states were interviewed to collect the information. The library containing 58 compounds as toxic spray constituents were developed and further screened in-silico for ADMET, drug-likeness, toxicity prediction, and molecular docking against their target actions in the human system. Glutathione S-transferases (GSTs) was selected as target protein showing the best-docked score with Bordeaux, Indoxacarb, Cyphenothrin, Deltamethrin, and Beta-cyfluthrin. The study revealed various adverse effects on human health and advocated provisions of alternative solutions such as using GST as a binding agents to hold the toxic chemicals out of living system and eventually saves valuable lives of the farmers.http://www.sciencedirect.com/science/article/pii/S2405844021019782Glutathione transferaseBordeaux mixtureIndoxacarbAgrochemicalMolecular docking
collection DOAJ
language English
format Article
sources DOAJ
author Aggarwal Ritika
Gera Ritika
Jain Nikita
Kaur Bableen
Murali Arunima
Baruah Minakshi
Supriya Anu
Atre Nitin
Khedkar Dinesh
spellingShingle Aggarwal Ritika
Gera Ritika
Jain Nikita
Kaur Bableen
Murali Arunima
Baruah Minakshi
Supriya Anu
Atre Nitin
Khedkar Dinesh
In silico prediction, characterization and molecular docking studies on Glutathione-S-transferase as a molecular sieve for toxic agrochemicals explored in survey of North Indian farmers
Heliyon
Glutathione transferase
Bordeaux mixture
Indoxacarb
Agrochemical
Molecular docking
author_facet Aggarwal Ritika
Gera Ritika
Jain Nikita
Kaur Bableen
Murali Arunima
Baruah Minakshi
Supriya Anu
Atre Nitin
Khedkar Dinesh
author_sort Aggarwal Ritika
title In silico prediction, characterization and molecular docking studies on Glutathione-S-transferase as a molecular sieve for toxic agrochemicals explored in survey of North Indian farmers
title_short In silico prediction, characterization and molecular docking studies on Glutathione-S-transferase as a molecular sieve for toxic agrochemicals explored in survey of North Indian farmers
title_full In silico prediction, characterization and molecular docking studies on Glutathione-S-transferase as a molecular sieve for toxic agrochemicals explored in survey of North Indian farmers
title_fullStr In silico prediction, characterization and molecular docking studies on Glutathione-S-transferase as a molecular sieve for toxic agrochemicals explored in survey of North Indian farmers
title_full_unstemmed In silico prediction, characterization and molecular docking studies on Glutathione-S-transferase as a molecular sieve for toxic agrochemicals explored in survey of North Indian farmers
title_sort in silico prediction, characterization and molecular docking studies on glutathione-s-transferase as a molecular sieve for toxic agrochemicals explored in survey of north indian farmers
publisher Elsevier
series Heliyon
issn 2405-8440
publishDate 2021-09-01
description All across the globe, India is considered as an agricultural nation because its agro products drive the economy. An increase in population growth and a hike in food demands lead to the use of hazardous chemicals in farm fields. An in-depth field survey in Northern India was conducted to understand the types of agrochemicals that were used, farmers' knowledge about their safe handling, and their practices on its usage. Ninety-two responders (primarily farmers) from 37 districts of 12 states were interviewed to collect the information. The library containing 58 compounds as toxic spray constituents were developed and further screened in-silico for ADMET, drug-likeness, toxicity prediction, and molecular docking against their target actions in the human system. Glutathione S-transferases (GSTs) was selected as target protein showing the best-docked score with Bordeaux, Indoxacarb, Cyphenothrin, Deltamethrin, and Beta-cyfluthrin. The study revealed various adverse effects on human health and advocated provisions of alternative solutions such as using GST as a binding agents to hold the toxic chemicals out of living system and eventually saves valuable lives of the farmers.
topic Glutathione transferase
Bordeaux mixture
Indoxacarb
Agrochemical
Molecular docking
url http://www.sciencedirect.com/science/article/pii/S2405844021019782
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