Debojyoti Chowdhury - Department of Biochemistry and Biophysics, University of Kalyani, Kalyani, Nadia, West Bengal, ۷۴۱۲۳۵, India
Abhisekh Chhatar - Department of Life Science, National Institute of Technology, Rourkela, Odisha, ۷۶۹۰۰۸, India
Suman Nandan - Department of Mathematics, University Institute of Technology, University of Burdwan (UIT), Bardhaman, West Bengal, ۷۱۳۱۰۴, India
Sanchari Swarupa - Department of Chemistry, Division of Biochemistry, Savitribai Phule pune University, Pune, Maharashtra, ۴۱۱۰۰۷, India
Ranjit Shaw - Department of Zoology, Banaras Hindu University, Varanasi, Uttar Pradesh, ۲۲۱۰۰۵, India
Seena Basu - Department of Microbiology, Vijaygarh Jyotish Ray College, University of, Calcutta, West Bengal, ۷۰۰۰۳۲, India
Nitin Atre - Bioinformatics and Data Management, ICMR - National Institute of Virology, Pune, Maharashtra, ۴۱۱۰۲۱, India
Dinesh Khedkar - Corresponding author:Department of Botany, Shri Shivaji Science College, Amravati, Sant Gadgebaba Amravati University, Amravati, Maharashtra, ۴۴۴۶۰۳, India

Background: The use of poisonous agrochemicals is both necessary and menacing for a farmer. The long-term hazards of chemicals can even be life threatening to many people. Recently, the adverse effects of such chemicals on the environment and human health received serious attention throughout the world. In an Indian context, the usage of the chemical sprays has costed many lives and influenced vital organs to the greatest extent. This serious situation advocates the search for ways to prevent the inhalation and absorption of these chemicals into the body. The present study was conducted to evaluate different types of chemical sprays, their impact, and explore remedial ways to neutralize their toxic effects. Methods: Alpha-cypermethrin, phorate, fenobucarb, buprofezin, and mancozeb were selected for binding based on the feedback of severity in actions reported by the respondents and statistical analysis of different physical and chemical parameters. Chemical similarity analysis of the ۳۹ cidal chemicals was performed to predict the binding similarity with respect to the above-mentioned ۵ seed molecules. These five chemicals were docked with three different proteins ۱۲۱p GTPase HRas, Torpedo acetylcholinesterase, and trypanosoma phosphoglycerate kinase, selected based on the common target prediction. Results: Common target prediction revealed that these chemicals have an affinity to bind these proteins with a higher binding interaction towards the aromatic amino acid residues and those capable of H-bonding, escorted by a predilection towards acetylcholinesterase. Conclusion: The in-silico findings are the basis to propose that acetylcholinesterase can be considered as a potential binding agent to trap fatal agrochemicals.

Agrochemicals, Molecular docking analysis, Cypermethrin, Buprofezin, Fenobucarb, Acetylcholinesterase