Integrated <i>in vitro</i> and <i>in silico</i> assessment of the bioactivities of essential oils from Northern Moroccan <i>Thymus glandulosus</i> Req. and <i>Mentha suaveolens</i> subsp. <i>eu-rotundifolia</i> : Promising candidates against healthcare-associated infections

Abstract

Healthcare-associated infections and the increasing prevalence of antibiotic-resistant pathogens represent a significant public health concern. This study aimed, for the first time, to investigate the chemical composition, antioxidant capacity, and antimicrobial activity of the essential oils (EOs) of <i>Thymus glandulosus</i> and <i>Mentha suaveolens</i> Ehrh subsp. <i>eu-rotundifolia</i> against selected nosocomial pathogens. Additionally, an <i>in silico</i> molecular docking and ADMET prediction were performed to support the experimental findings. GC-MS analysis showed that <i>T. glandulosus</i> EO was rich in carvacrol (50.67%), <i>o</i>-cymene (26.34%), and thymol (12.15%), whereas the EO of <i>M. suaveolens</i> Ehrh subsp. <i>eu-rotundifolia</i> was predominantly composed of nepetalactone (85.38%) and D-limonene (4.72%). Antimicrobial assays demonstrated that <i>T. glandulosus</i> EO exhibited strong activity, particularly against Methicillin-resistant <i>Staphylococcus aureus, S. aureus</i>, <i>Escherichia coli, Pseudomonas aeruginosa,</i> and <i>Candida albicans</i>, with inhibition zone diameters (IZ) and MIC values ranging from 23.00 to 52.66 mm and from 2.35 to 9.40 mg/mL, respectively. In contrast, <i>M. suaveolens</i> Ehrh subsp. <i>eu-rotundifolia</i> EO revealed moderate antibacterial activity (IZ = 12.33-50 mm; MIC = 3.86-30.90 mg/mL) and good antifungal activity against yeast strains (IZ = 25.66-33.33 mm; MIC = 3.86-7.72 mg/mL). Regarding the antioxidant assays, <i>T. glandulosus</i> EO displayed higher potency, with IC values of 0.086 ± 0.001 mg/mL (DPPH) and 0.066 ± 0.001mg/mL (FRP). Molecular docking and ADMET analysis were consistent with the <i>in vitro</i> findings, supporting the traditional use of these plants as natural agents for managing nosocomial infections and oxidative stress.