Structural Modeling and Molecular Docking of Cellulase Family Glycosyl Hydrolase Enzyme from Bacillus stercoris for Enhanced Biodegradation of Chloroguaiacols Derivatives Research Article
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Abstract
Chlorinated guaiacol compounds, commonly released from industrial effluents, are known for their environmental persistence and toxicity. While various microbial species have been studied for pollutant degradation, the enzymatic potential of Bacillus stercoris remains largely unexplored. This study addresses that gap by evaluating, through in silico methods, the biodegradation capability of a B. stercoris-derived cellulase family glycosyl hydrolase enzyme against selected chloroguaiacols. The enzyme’s sequence was retrieved from NCBI and subjected to detailed structural and physicochemical analysis. Tertiary structure modelling using AlphaFold3, followed by validation with MolProbity and ERRAT, confirmed structural reliability. Molecular docking studies using PyRx and CB-Dock2 revealed that chloroxylenol exhibited the highest binding affinity (–6.2 kcal/mol), supported by strong interactions with active site residues through hydrogen bonds, π-π stacking, and hydrophobic forces. Toxicity profiling via ProTox-3 confirmed the environmental risk posed by these compounds, especially their hepatotoxic and neurotoxic effects. Overall, the findings provide novel insights into the underutilized enzymatic potential of B. stercoris, supporting its relevance in future enzyme-based bioremediation strategies.
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