Identification of Potential Therapeutics of <i>Mentha</i> Essential Oil Content as Antibacterial MDR Agents against AcrAB-TolC Multidrug Efflux Pump from <i>Escherichia coli</i>: An In Silico Exploration

oleh: Rawaf Alenazy

Format: Article
Diterbitkan: MDPI AG 2024-05-01

Deskripsi

Multidrug-resistant bacterial pathogens, such as <i>E. coli</i>, represent a major human health threat. Due to the critical need to overcome this dilemma, since the drug efflux pump has a vital function in the evolution of antimicrobial resistance in bacteria, we have investigated the potential of <i>Mentha</i> essential oil major constituents (<b>1</b>–<b>19</b>) as antimicrobial agents via their ability to inhibit pathogenic DNA gyrase and, in addition, their potential inhibition of the <i>E. coli</i> AcrB-TolC efflux pump, a potential target to inhibit MDR pathogens. The ligand docking approach was conducted to analyze the binding interactions of <i>Mentha</i> EO constituents with the target receptors. The obtained results proved their antimicrobial activity through the inhibition of DNA gyrase (<b>1kzn</b>) with binding affinity ΔG values between −4.94 and −6.49 kcal/mol. Moreover, <i>Mentha</i> EO constituents demonstrated their activity against MDR <i>E. coli</i> by their ability to inhibit AcrB-TolC (<b>4dx7</b>) with ΔG values ranging between −4.69 and −6.39 kcal/mol. The antimicrobial and MDR activity of <i>Mentha</i> EOs was supported via hydrogen bonding and hydrophobic interactions with the key amino acid residues at the binding site of the active pocket of the targeted receptors.