N-silico studies of the usefulness of some phytoconstituents as efflux pump inhibitors to combat fluoroquinolone-resistant staphylococcus aureus
Abstract
The global problem of antibiotic-resistant pathogenic microorganisms is grave.When microorganisms resist the antibiotic's effect, it is said to develop resistance.Unwanted antimicrobial exposure and irresponsible use of antibiotics have resulted in the evolution of advanced mechanisms responsible for resistance.One of such mechanism is efflux pumps, which may discharge or lower the intracellular concentration of certain antibiotics, rendering them ineffective.As a result, blocking this pathway is a feasible strategy to reduce the occurrence of bacterial resistance.This work is aimed at screening for the ability of different phytoconstituents to hinder the growth of Staphylococcus aureus by blocking its efflux pumps.Their effectiveness in blocking efflux pump expressed in Staphylococcus aureus namely NorA, Nor B, Nor C, Mep A, and Tet38 was evaluated.This was performed using Pyrx and Autodock software.As the 3D structures of NorB and Tet38 are not available, their structures were built using the I-Tasser web server.The results were evaluated with Biovia Discovery Studio.According to the results, Oleanolic acid, Ursolic acid, and Rutin had the highest binding affinity for efflux pumps of Staphylococcus aureus.The average binding energy of Oleanolic acid, Ursolic acid, and Rutin was found to be -9.48,-8.96, and -8.72 kcal/mol respectively.Based on ADMET analysis, Drug likeliness studies, and docking results, Oleanolic acid, Ursolic acid, or Rutin can be used as possible…
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