Computational insights into organophosphate interactions with oligochaeta hemoglobin: Implications for environmental safety and molecular design.

Pesticides, including organophosphates, have been reported to cause important environmental impact through effects over different taxonomic groups. Oligochaeta are often used as bioindicators, but little is known regarding molecular level pesticide interactions in this group. In our study we present a comprehensive in silico analysis of the interactions between 52 organophosphates and Lumbricus erythrocruorin hemoglobin. We performed a molecular docking analysis with GOLD software, to assess the two organophosphates most likely to interact with the studied protein, being Glufosinate ammonium and Fonofos. Next, we used Desmond software for Molecular Dynamics Simulation (MDS), to elucidate the potential mechanistic effects of these widely used pesticides. MDS of both ligands showed the potential of interacting with heme groups, and with residues important for chains interface, which may affect hemoglobin functioning. Our findings advocate for the application of computational methodologies in environmental toxicology, aiming to guide the development of agrochemicals that minimize ecological damage. It underscores the critical need for environmentally conscious chemical design and calls for further research into the subtle molecular interactions affecting non-target species within agricultural ecosystems.