Molecular docking and dynamic approach to virtual screen inhibitors against Esbp of Candidatus Liberibacter asiaticus

Abstract Citrus greening (huanglongbing) is the most destructive disease of citrus worldwide caused by Candidatus Liberibacter asiaticus (CLA). Currently, no strategies have been developed to manage the Huanglongbing (HLB) disease and to stop the spreading of this disease to new citrus areas. Esbp is an extracellular solute-binding protein, involved in the uptake of iron in CLA. Thus, inhibiting this process may be a promising approach to design a drug against CLA. Thus, the present study focused on the identification of novel effective inhibitors which can inhibit the activity of CLas Esbp. A series of small molecules were screened against the CLas Esbp and the binding affinities were assessed using docking simulation studies. Top scored molecules were screened for different pharmacophore properties and Inhibitory Concentration 50 (IC50) values. Density functional theory was employed to check the chemical properties of the molecules. Further, Molecular Dynamics simulation analysis like RMSD, RMSF, Rg, SASA and MMPBSA results reveal that the identified molecules (ZINC03143779, ZINC05491830, ZINC19210425, ZINC08750867, and ZINC14671545) exhibit a good binding affinity for CLas Esbp and results in the formation of stable CLas Esbp-inhibitor(s) complex. The present study reported that these compounds appeared to be the suitable novel inhibitor of CLas Esbp and pave the way to further development of antimicrobial agents against CLA.