Theoretical Evaluation of the Potency of some Tetracycline Molecules as Anti-Brucella Agents: DFT and Molecular Docking Approaches

Abstract

Brucellosis is caused by an intracellar pathogens known as Brucella. It is a zoonotic disease that causes renal and cardiac failures in human beings and tetracycline is one of the prominent antibiotics employed as anti-brucella agent. In this research, molecular docking of some tetracycline molecules against Brucellosis protease was reported. In order to analyse the reactivities of the tetracycline molecules in vacuum and solvent phases, DFT reactivity descriptors of five Tetracycline molecules as anti-brucellosis at the B3LYP/6–311++G(d,p) level of theory was investigated. The inhibition based on the binding affinity values showed that inhibition was in the order: Anhydrotetracycline >Metatetracycline > Oxytetracycline > Tetracycline > Chlorotetracycline. Therefore, among the five tetracycline molecules studied, Anhydrotetrcycline is the most effective antibiotics for combating Brucellosis.