Glycine Max Oil Derivatives: Green Synthesis, Molecular Docking, and MD Simulations for Prediction of Their Antimicrobial Drug‐ability

ABSTRACT

In this modern age of drug designing, in silico techniques, and molecular docking play a key role in predicting the drug likeness as well as interactions with drug‐receptors. In the present study, sustainable resource‐based glycine max oil derivatives D1 and D2 have been synthesized using green approach out of which, D2 is novel. The chemical structures were confirmed by FT‐IR, UV–vis, ¹ H NMR, and ¹³ C NMR techniques. Furthermore, the docking studies in combination with the 100 ns molecular dynamics simulations were used for the evaluation of the efficacy of the interaction of the synthesized inhibitors against the bacterial proteins. The outcomes highlighted the prediction of moderate antibacterial potential when compared to the Ampicillin and Ciprofloxacin with binding energy values being ‐5.07 and ‐5.40 Kcal/mol for D1 and D2 respectively comparable with that of ampicillin (‐6.37 kcal/mol) against DsbA1 protein of Pseudomonas aeruginosa . The findings were also validated using RMSF plot indicating the presence of more flexibility in the constituent residues in the D2 complex. The dual approach of in silico and experimental formulation has resulted in a sustainable and greener fabrication of potential antimicrobial candidates having good affinity toward the active sites in targeted enzymes.