Molecular Analysis and Comparison of the Effect of Two Citral Isomers (Z and E) Isolated from Lemon Verbena Essential Oil on the Diaminopimelate Decarboxylase Enzyme from Brucella melitensis Regarding the Pharmaceutical Applications of Citral

Brucellosis is a significant bacterial disease caused by Brucella species. Due to emerging antibiotic resistance in some species, the discovery of new drugs is essential. The present study aimed to investigate the molecular docking of two citral isomers onto the DAPDC enzyme from Brucella melitensis. In this study, the binding of citral molecules (two different isomers) to the vital Diaminopimelate Decarboxylase (DAPDC) enzyme from Brucella melitensis was performed using the SwissDock molecular docking method, Attracting Cavities ۲.۰ version. The results indicated that both citral isomers could bind to the enzyme's active site. However, the Z-isomer exhibited higher stability and greater inhibitory potential with a lower free energy of binding (≈ –۱۱.۵۴ kcal/mol). Structural analysis and comparison of energy scores suggest the potential of citral as a potential enzyme inhibitor and an antibacterial drug for the treatment of brucellosis.

کلیدواژه ها:

E-citral ، Z-citral ، Brucella melitensis ، Molecular Docking ، SwissDock ، Attracting Cavities