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<p>Meropenem is a key antibiotic primarily recommended for <i>Pseudomonas aeruginosa</i> hospital-acquired pneumonia. The prevalence of Meropenem-Resistant strains has been increasing alarmingly. The resistance is mainly associated with overexpression of the mexB gene, an active component of the MexAB-oprM efflux pump system. Therefore, this study investigates the potential of α-Bisabolol to inhibit the MexB protein using Structure-Based Molecular Dynamics (MD) Simulations, an in vitro membrane stability assay, and PCR analysis. α-Bisabolol maintained structural stability for up to 100&#xa0;ns during MD simulation. The membrane stability assay revealed that the combination of α-Bisabolol and Meropenem significantly reduced the membrane stability of the clinical isolate <i>P. aeruginosa</i> compared to the untreated control. Furthermore, the PCR results show that the natural compound α-Bisabolol acts by downregulating the <i>mexB</i> gene expression. This correlation between computational studies and in vitro positive efflux inhibitory activity suggests that bisabolol may be used as an effective efflux pump inhibitor following in vivo studies.</p>

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Computational investigation of Bisabolol as a MexB inhibitor against Meropenem-resistant Pseudomonas aeruginosa

  • 期刊论文

  • 发表日期：

    2026年6月20日

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  • Praveena Nanjan,
  • B. Vanitha,
  • A. P. Cardiliya

摘要

Meropenem is a key antibiotic primarily recommended for Pseudomonas aeruginosa hospital-acquired pneumonia. The prevalence of Meropenem-Resistant strains has been increasing alarmingly. The resistance is mainly associated with overexpression of the mexB gene, an active component of the MexAB-oprM efflux pump system. Therefore, this study investigates the potential of α-Bisabolol to inhibit the MexB protein using Structure-Based Molecular Dynamics (MD) Simulations, an in vitro membrane stability assay, and PCR analysis. α-Bisabolol maintained structural stability for up to 100 ns during MD simulation. The membrane stability assay revealed that the combination of α-Bisabolol and Meropenem significantly reduced the membrane stability of the clinical isolate P. aeruginosa compared to the untreated control. Furthermore, the PCR results show that the natural compound α-Bisabolol acts by downregulating the mexB gene expression. This correlation between computational studies and in vitro positive efflux inhibitory activity suggests that bisabolol may be used as an effective efflux pump inhibitor following in vivo studies.