Molecular Docking Studies of Phytochemicals from Leucas aspera Targeting Escherichia coli and Bacillus subtilis Subcellular Proteins

Objective: Bacterial subcellular proteins play a vital role in cell division, pilus assembly and virulence. In addition, such proteins were perceived as potential antimicrobial targets. Therefore, in this article we attempt to screen for potential phytochemicals that can target those subcellular proteins. Methods: A computational screening for phytochemicals from Leucas aspera with better bioavailability followed by molecular docking studies for better understanding of interaction between phytochemical and target proteins. Results: erythro-2-(4-allyl-2,6- dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl) propan-1-ol and Leucasperone B from Leucas aspera possess great binding affinity (> -100 kcal/mol) towards one or more bacterial subcellular protein targets and possess bioavailability. Conclusion: Based on the docking result we claim that erythro-2-(4-allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl) propan-1-ol and Leucasperone B could serve as an effective antimicrobial compounds to treat bacterial infections.