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 competitive efflux pump inhibitors and should be investigated as adjuvants in combination
with antibiotics for treatment intended to reduce antibiotic resistance.
Keywords: Antibiotic resistance, Fluoroquinolone, Staphylococcus aureus, efflux, Autodock software
https://ijbpas.com/pdf/2025/December/MS_IJBPAS_2025_9177.pdf
Download PDF
https://doi.org/10.31032/IJBPAS/2025/14.12.9177
