In Silico and In Vitro Evaluation of the Antimicrobial and Antioxidant Potential of Mentha × smithiana R. GRAHAM Essential Oil from Western Romania

Abstract

This study was conducted to identify the volatile compounds of Mentha × smithiana essential oil (MSEO) and evaluate its antioxidant and antibacterial potential. The essential oil (EO) content was assessed by gas chromatography–mass spectrometry (GC-MS). Carvone (55.71%), limonene (18.83%), trans-carveol (3.54%), cis-carveol (2.72%), beta-bourbonene (1.94%), and caryophyllene oxide (1.59%) were the main identified compounds. The MSEO displayed broad-spectrum antibacterial effects and was also found to be the most effective antifungal agent against Candida albicans and Candida parapsilosis. The antioxidant activity of MSEO was tested against cold-pressed sunflower oil by peroxide, thiobarbituric acid, 1,1-diphenyl-2-picrylhydrazyl radical (DPPH), and β-carotene/linoleic acid bleaching methods. The EO showed strong antioxidant effects as reflected by IC50 values of 0.83 ± 0.01 mg/mL and relative antioxidative activity of 87.32 ± 0.03% in DPPH and β-carotene/linoleic acid bleaching assays, respectively. Moreover, in the first 8 days of the incubation period, the inhibition of primary and secondary oxidation compounds induced by the MSEO (0.3 mg/mL) was significantly stronger (p < 0.05) than that of butylated hydroxyanisole. In silico molecular docking studies were conducted to highlight the underlying antimicrobial mechanism as well as the in vitro antioxidant potential. Recorded data showed that the antimicrobial activity of MSEO compounds could be exerted through the D-Alanine-d-alanine ligase (DDl) inhibition and may be attributed to a cumulative effect. The most active compounds are minor components of the MSEO. Docking results also revealed that several mint EO components could exert their in vitro antioxidant activity by employing xanthine oxidase inhibition. Consequently, MSEO could be a new natural source of antioxidants and antiseptics, with potential applications in the food and pharmaceutical industries as an alternative to the utilization of synthetic additives.

Chemical Composition, In Vitro and In Silico Antioxidant Potential of Melissa officinalis subsp. officinalis Essential Oil

“…This could mean that even if a biological antioxidant effect could well be correlated to the synergistic activity of most compounds, the highest in vitro antioxidant effect related to xanthine oxidoreductase inhibition is actually attributed to minor-occurring molecules. Our results are consistent with previous in silico studies reported by our research group, where a monoterpene-rich Mentha smithiana EO gave similar results in terms of a proposed in vitro antioxidant activity by targeting xanthine oxidoreductase [67].…”

3-Pyridinylidene Derivatives of Chemically Modified Lupane and Ursane Triterpenes as Promising Anticancer Agents by Targeting Apoptosis

“…The molecular docking protocol employed in this study was previously reported [ 79 , 80 ]. Briefly, protein targets structures were available from the RCSB Protein Data Bank [ 81 ] ( Table 7 ).…”

Novel Synthesized N-Ethyl-Piperazinyl-Amides of C2-Substituted Oleanonic and Ursonic Acids Exhibit Cytotoxic Effects through Apoptotic Cell Death Regulation

“…The current molecular docking method used in this study was previously reported [97,98]. Briefly, protein target structures were retrieved from the RCSB Protein Data Bank [99] (Table 7).…”

“…For our current molecular docking protocol, we used PyRx v0.8 (The Scripps Research Institute, La Jolla, CA, USA), with Autodock Vina's embedded scoring function [100]. The docking method was validated as previously described [97]. The search space grid box was defined in terms of coordinates and size (Table 7) to best fit the active binding site of the native ligand.…”