Molecular Interaction Study to Explore the Nigella sativa Bioactive Components as an Inhibitor of Peptide Deformylase to Inhibit the Xanthomonas oryzae pv. oryzae via Applying Computational Approach

Bacterial leaf blight (BLB) caused by Xanthomonas oryzae pv. (Xoo) is one of the most damaging diseases to rice across world. Various chemicals have been employed so far for management bacterial blight. On other hand, these compounds are ecosystem and an impact on non-target species such as humans animals. As a result, there need create new natural inhibitor BLB management. Deformylase (PDF) enzyme present in all eubacteria its necessity protein synthesis reveals it attractive target drug development. In this study, active components Nigella sativa selected based their previously reported antimicrobial activity screened site PDF silico art techniques. Among compounds, dithymoquinone p-cymene strongly bind with binding energy values 7.77 kcal/mol 7.26 kcal/mol, respectively, which comparatively higher than control compound (−6.73 kcal/mol). Hence, “dithymoquinone-PDF” “p-cymene-PDF” complexes were further stability was assessed molecular dynamic (MD) simulation. MD simulation, both exhibited steady-state interaction 20 ns. It has hypothesized that inhibit peptide deformylase could be used antibacterials or pesticides against Xoo disease.