Virtual screening of natural ligands from five resources to target polygalacturonase and endoglucanase.

UNLABELLED

The present computational study explores novel herbal compounds with potent inhibitory activity against polygalacturonase (PG) and endoglucanase (EG), the extracellular cell wall-degrading enzymes of causing crops' bacterial wilt. Phytocompounds of L., L., , and were first checked to be pharmacokinetically safe and nontoxic. The ligands were then docked to predicted and validated structural models of PG and EG. Molecular dynamic simulations were performed to ensure the dynamic stability of protein-ligand complexes. Carvone and citronellyl acetate were identified to have the best docking energy in binding and inhibiting PG and EG, respectively. In molecular dynamics, root-mean-square deviations of PG-Carvone and EG-Citronellyl acetate complexes indicated the high stability of the ligands in their corresponding cavities. Root-mean-square fluctuations of both proteins indicated unchanged mobility of the binding site residues due to a stable interaction with their ligands. Functional groups on both ligands contributed to the formation of hydrogen bonds with their respective proteins, which were preserved throughout the simulation time. The nonpolar energy component was revealed to significantly contribute to the stability of the docked protein-ligand complexes. Overall, our findings imply the high capability of Carvone and Citronellyl acetate as strong pesticides against the -caused wilt. This study highlighted the potential of natural ligands in controlling the agricultural bacterial infections, as well as the utility of computational screening techniques in discovering appropriate and potent lead compounds.

SUPPLEMENTARY INFORMATION

The online version contains supplementary material available at 10.1007/s13205-023-03683-z.