GC-MS Analysis, Molecular Docking, Dynamics and ADMET Profiling of Algerian Origanum vulgare Essential Oil Compounds as Potential COVID-19 Inhibitors
Hanane Mouada, Mohamed Zakaria Stiti, Imran Zafar, Amira Boutarfaia, Lamia Djellaili, Fatma Lylia Berregouba, S. Aissani · Journal of Computational Biophysics and Chemistry · 2025
The ongoing COVID-19 pandemic has spurred international efforts to discover effective treatments against SARS-CoV-2. The essential oil (EO) of Algerian Origanum vulgare, which was extracted by steam distillation from aerial portions of the plant, contained a variety of bioactive substances that we were able to identify using a combination of gas chromatography–mass spectrometry and infrared spectroscopy (IR). The objective of this work is to ascertain this oil’s organoleptic and physicochemical characteristics. The drug interactions with important proteins involved in SARS-CoV-2 replication were evaluated using molecular docking studies. Certain compounds exhibited a strong affinity for binding, suggesting that they may have the ability to suppress viral activity. The stability and effectiveness of these interactions were validated by molecular dynamics simulations wherein carvacrol complexes demonstrated enhanced structural stability decreased flexibility compactness and decreased solvent exposure in contrast to other ligands. Both carvacrol and thymol are bioavailable and well absorbed according to ADMET analysis however there is a chance of skin irritation and liver toxicity. Carvacrol in particular showed minimal toxicity risks such as blockage of hERG or AMES low CNS permeability and slight long-term toxicity. These findings imply that Origanum vulgare essential oil might be a valuable natural resource for creating more effective COVID-19 treatments.