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 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 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.