Unveiling the phytochemical profile, in vitro bioactivities evaluation, in silico molecular docking and ADMET study of essential oil from Clinopodium nepeta grown in Middle Atlas of Morocco.

Clinopodium nepeta is an aromatic species appertaining to the Lamiaceae family, and has been mentioned for its numerous traditional uses and pharmacological properties, especially its antiradical and antimicrobial effects. The phytochemical profile of the aerial part essential oil via gas chromatography-mass spectrometry (GC-MS) technique identified 76.79 % of oxygenated monoterpenes, followed by monoterpene hydrocarbons (18.65 %), and sesquiterpene hydrocarbons (2.76 %). The main constituents were 1,8-cineole (22.80%), piperitenone oxide (14.78%), and limonene (10.73%). The tested oil revealed a good inhibitory activity on α-amylase and α-glucosidase with IC 50 values of 3.66 ± 0.07 mg/mL and 3.009 ± 0.02 mg/mL, respectively. In addition, antibacterial data revealed that Clinopodium nepeta essential oil (CNEO) was active against a panel of pathogenic microorganisms, mainly Bacillus subtilis (17.53 ± 0.81 mm) and Bacillus cereus (16.19 ± 0.30 mm). Besides, CNEO showed interesting anticandidal effect against Candida albicans and Candida tropicalis. Moreover, the studied EO hold a great scavenging actvity against ABTS radical (IC 50 = 571.2 ± 6.89 μg/mL) and remarkable protective effect on lipid peroxidation (IC 50 = 714.61 ± 7.96 μg/mL). Besides, a strong total antioxidant ability (TAA = 283.16 ± 0.02 mg AAE/g E) at minimal dilution (1/10) was observed. Interestingly, docking and ADME (absorption, distribution, metabolism and excretion)-associated physicochemical and pharmacokinetic effects were evaluated to promote the in vitro outcomes. This investigation revealed the prevailing properties of CNEO, especially antioxidant, antibacterial, anticandidal, and antidiabetic potentials, and allow the development of natural and effective agents with high safety for public health. • 1,8-cineole and piperitenone oxide were the major compounds of CNEO. • CNEO exhibits effective antidiabetic, antimicrobial and antioxidant actions. • As evidenced by molecular docking study and ADMET analysis, CNEO can be considered as a valuable source for drug discovery. [ABSTRACT FROM AUTHOR]