Deciphering Paraquat Remediation Pathways by Pseudomonas sp. FEN Through Computational Insights.

Paraquat presents significant challenges to the environment and living organisms, particularly humans, as it can enter the food chain, leading to potential health risks and ecological disturbances. This study aims to address these challenges by focusing on the biodegradation of the herbicide paraquat, specifically using the bacterial strain Pseudomonas sp. FEN. The aim is to provide an environmentally friendly solution for the elimination of the harmful accumulation of paraquat compounds in the environment and emphasizes the importance of harnessing biodegradation. The specific objective is to investigate the enzymatic capabilities of Pseudomonas sp. FEN, particularly its flavin-containing monooxygenase, in degrading paraquat. In silico studies were conducted, including an analysis of the flavin-containing monooxygenase and its interaction with potential inhibitors targeting paraquat compounds. Docking scores less than - 8.6 kcal/mol were obtained to assess the effectiveness of these interactions, and ERRAT predicted a quality score above 90. Molecular dynamics (MD) simulations were performed to assess the stability and dynamic behavior of the enzyme-ligand complex, further validating the docking results. The simulations revealed key conformational changes and binding stability, reinforcing the enzyme's potential role in paraquat degradation. The research underscores the encouraging outlook for Pseudomonas sp. FEN in bioremediation, particularly regarding paraquat contamination, and suggests its capacity as a substantial contributor to tackling this problem. The results emphasize the pressing need for additional experimental confirmation and real-world implementation of Pseudomonas sp. FEN in environmental remediation strategies.