Genome Analysis of Bacillus aryabhattai to Identify Biosynthetic Gene Clusters and In Silico Methods to Elucidate its Antimicrobial Nature

Biosurfactants such as lipopeptides, lipoketides, and peptides produced by Bacillus species exhibit antimicrobial properties. In the present study, genome analysis was carried out to identify the possible lipopeptides produced by the bacterial strain of Bacillus aryabhattai. Iturin A, Surfactin A, Syringomycin E, Bacitracin A, Tryrocidine A, and Fengycin were identified as the possible lipopeptides produced by Bacillus aryabhattai. The identified lipopeptides were further studied by the application of in silico drug discovery tools like molecular docking and molecular dynamics. The target (1,3)-β-D-glucan synthase from Candida albicans was selected. The molecular docking studies showed that Iturin A revealed the best binding affinity against the target with the binding energy of −10.4 kcal/mol. The complex of (1,3)-β-D-glucan synthase- Iturin A was further subjected to molecular dynamics simulation under physiological conditions for the duration of 50 ns, and the results showed, ligand conformation during the simulation stayed close to original conformation state. The genome analysis and in silico studies suggest that Bacillus aryabhattai could be explored for the production and characterization of biosurfactants relevant to the biopharmaceutical industry.