Comprehensive in vitro and in silico study of the antioxidant and antimicrobial attributes of chemically characterized essential oil derived from Moroccan Thymus vulgaris
DOI:
https://doi.org/10.69998/tgef3a11Keywords:
Thymus vulgaris, essential oil, antimicrobial, antioxidant, in vitro, in silicoAbstract
Recent studies have highlighted the bioactive and protective properties of phytochemicals found in essential oils (EOs), particularly in those derived from medicinal herbs. This study aimed to identify the phytochemical composition of Thymus vulgaris EO from Morocco and to evaluate its antioxidant and antimicrobial activities through both in vitro and in silico approaches. The EO composition was analyzed using GC-MS, revealing estragole (59.76%) as the primary component, followed by borneol (10.08%) and α-terpineol (6.81%). Antioxidant activity was assessed using FRAP and DPPH assays, resulting EC50 and IC50 values of 6.780 mg/mL and 0.058 mg/mL, respectively. Additionally, the EO demonstrated a substantial total antioxidant capacity of 240.30 mg AAE/g EO. The antimicrobial activity was evaluated against various bacterial and fungal strains using standard procedures. A considerable efficacy of T. vulgaris EO against all tested fungi was noted by inhibiting totally the growth of A. flavus, A. niger and F. proliferatum at 0.886 g/mL. Also, the tested EO inhibited the growth of C. albicans as well as Gram positive and negative bacteria with inhibition zones diameters ranging from 7.33 ± 0.58 to 56 ± 1.73 mm. The in silico antibacterial analysis revealed terpinen-4-ol as the most active molecule in the EO against E. coli Gyrase B (PDB ID: 3G7E), achieving a glide score of -5.987 kcal/mol. Regarding the antifungal activity, Δ-cadinene and thymol were identified as active phytocompounds targeting the sterol 14-α demethylase (CYP51) from C. albicans (PDB ID: 5FSA) and the β-1,4-endoglucanase from A. niger (PDB ID: 5I77), respectively, with glide scores of -7.376 and -5.551 kcal/mol. These findings highlight the promising potential of T. vulgaris EO for medical and industrial applications as a remedy against free radicals and resistant pathogenic microbes.
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Copyright (c) 2025 El abdali Youness, Jalte Meryem, Nissmouya Amal, Zahir Ilham, Bouia Abdelhak (Author)
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