Theoretical Evaluation of the Potency of some Tetracycline Molecules as Anti-Brucella Agents: DFT and Molecular Docking Approaches
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Date
2022-06-04
Journal Title
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Publisher
University of Eloued جامعة الوادي
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.
Description
Article
Keywords
Tetracycline, Brucellosis, DFT, Molecular docking, Zoonotic disease.
Citation
Dayo ,Felix LATONA . Oyeronke ,Damilola EESUO.Theoretical Evaluation of the Potency of some Tetracycline Molecules as Anti-Brucella Agents: DFT and Molecular Docking Approaches . Algerian Journal of Chemical Engineering . Vo3. No 01.06/04/2022.faculty of technology. university of el oued. [visited in ../../….]. available from [copy the link here]