Chemical Composition, Antioxidant and Anticancer Activities of Thymus capitatus Essential Oil: Experimental and Computational Approaches

Traditional Palestinian medicine uses Thymus capitatus (T. capitatus), a plant recognized for its therapeutic properties due to its high concentration of essential oils such as thymol and carvacrol, to treat skin diseases, gastrointestinal disorders, and respiratory infections. The present study was conducted to evaluate the antioxidant and anticancer activities of T. capitatus essential oil (EO). Moreover, this study employed computational methods including ADMET analysis and molecular docking. Using Gas chromatography-mass spectrometry (GC-MS) analysis, the phytochemical composition of T. capitatus essential oil was identified. The DPPH scavenging method was used to assess antioxidant activity. The Michigan Cancer Foundation-7 (MCF-7) and human colorectal carcinoma (HCT-116) cell lines were used to test for cytotoxic and cytostatic effects. The results of GC/MS analysis revealed 21 chemicals, accounting for 95.82% of their content, with carvacrol (61.23%), p-Cymene (9.49%) and gamma-Terpinene (9.4%) being the most abundant. With an IC50 value of 0.27 +/- 0.009 mg/mL, the DPPH assay demonstrated a robust scavenging capacity when compared to the IC50 value of butylated hydroxytoluene (BHT), which was 0.37 +/- 0.007 mg/mL. T. capitatus EO showed potent anticancer activity on HCT-116 and MCF cell lines. The ADMET in-silico investigations revealed satisfying physicochemical and pharmacokinetics profiles, justified by good human intestinal absorption (HIA exceeding 93%), good permeabilities to the blood-brain barrier (BBB) and central nervous system (CNS), without any inhibition effect on 1A2, 2C9, 2C19, 2D6, and 3A4 cytochromes. Furthermore, all ligands were determined to be nontoxic, with no Ames mutagenicity detected based on toxicity predictions, making them ideal candidates for further drug development.