Using Molecular Docking for Bioremedation of Environmental Toxins via Bacilus Sabtils

Abstract

The escalating environmental pollution caused by diverse chemical contaminants poses significant challenges to ecosystem health and human well-being. In response, molecular docking emerges as a promising tool for designing effective bioremediation strategies. This study investigates the potential of Bacillus subtilis in degrading a spectrum of environmental toxins through molecular docking simulations. Twelve toxic compounds, including 1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea, 2,3,4,5,6-pentachlorophenol, and 2,3,7,8-tetrachlorodibenzo-p-dioxin, were selected as ligands. By evaluating binding affinities, represented by docking score values ranging from -15.604645 to -7.805723, the interactions between these toxins and Bacillus subtilis enzymes were characterized. The results unveil promising interactions, suggesting the potential efficacy of Bacillus subtilis in bioremediating various environmental toxins. This research provides valuable insights into utilizing molecular docking as a predictive tool for bioremediation strategies, contributing to the sustainable management of environmental contaminants.