Evaluating the Anti-Inflammatory Potential of Thymus Vulgaris Extracts: In Vitro Assessment of Solvent Effects on 5-LOX Inhibition and In Silico Analysis of Bioactive Compounds Interacting with COX Enzymes
نویسندگان
1 Department of Chemistry, Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, University of Moulay Ismail, Meknes, Morocco
2 Department of Chemistry, Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, University of Moulay Ismail, Meknes, Morocco
3 Department of Chemistry, Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, University of Moulay Ismail, Meknes, Morocco
4 Department of Chemistry, Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, University of Moulay Ismail, Meknes, Morocco
5 Department of Chemistry, Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, University of Moulay Ismail, Meknes, Morocco
doi
10.22036/pcr.2025.514842.2668چکیده
Thymus vulgaris (thyme), a medicinal herb from the Lamiaceae family, is well known for its anti-inflammatory properties. This study evaluates the anti-inflammatory potential of Thymus vulgaris extracts from Northern Morocco, prepared using 50% ethanol (EtOH) and ethyl acetate (EA). The extracts were tested for 5-lipoxygenase (5-LOX) inhibition, and their bioactive compounds were analyzed in silico for interactions with cyclooxygenase (COX-1 and COX-2) enzymes, key mediators of inflammation. In vitro 5-LOX inhibition assays revealed that EtOH extracts were more effective than EA extracts, with the TV2 extract exhibiting the highest activity. Statistical analysis confirmed significant differences between the extracts and the positive control, quercetin (p < 0.0001). In silico studies focused on the major bioactive compounds thymol, p-cymene, and carvacrol, which displayed favorable ADMET profiles, supporting their drug-likeness. Molecular docking revealed strong binding affinities of thymol to COX-2 and carvacrol to COX-1, involving key amino acid interactions. Molecular dynamics (MD) simulations over 500 ns confirmed the stability of these enzyme-ligand complexes. This study highlights the anti-inflammatory potential of Thymus vulgaris extracts, emphasizing the role of solvent selection in enhancing bioactivity. The findings suggest thymol and carvacrol are promising candidates for anti-inflammatory drug development, warranting further in vivo studies.
