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 39 cidal chemicals was performed to predict the binding similarity with respect to the above-mentioned 5 seed molecules. These five chemicals were docked with three different proteins 121p 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.