Comprehensive Assessment of Medicinal Plants for Anticancer Properties: In Vitro Assays, ADMET Modeling, Molecular Docking , Analysis, and Molecular Dynamics Simulation

Abstract

This study examines the biological activity of essential oils extracted from the plant Ori￾ganum Majorana L., known for its medicinal properties. A sample was selected from the Ak￾fadou region in the El Oued province. Gas Chromatography-Mass Spectrometry (GC/MS) analy￾sis revealed an essential oil production rate of 1.45%. Purity was confirmed through chromatog￾raphy, ultraviolet (UV) spectroscopy, and cyclic voltammetry tests. The main objective is to evaluate the anticancer activity of the essential oil of Origanum Majorana L. through experi￾mental and computational methods, including theoretical molecular docking. Origanum Majorana L. plants have a long history of medicinal use, prompting exploration of their therapeutic potentials. This study focuses on evaluating their anticancer properties, which are crucial for developing new treatments. In the experimental analysis, cyclic voltamme￾try (CV) was used to monitor the anticancer activity of the essential oil using DNA and BSA. UV spectroscopy and circular dichroism were employed to validate the results. The essential oil showed significant anticancer activity with DNA (ΔG = -26.55 kJ/mol) and BSA (ΔG = -30.60 kJ/mol), confirmed by UV spectroscopy and circular dichroism (ΔG DNA = -26.89 kJ/mol and ΔG BSA = -32.39 kJ/mol). Among the compounds of the essential oil identified by GC/MS were santolina triene and sabiene. In the computational part, we obtained results similar to the experimental part, with the es￾sential oil showing results with DNA (ΔG = -5.569) and BSA (ΔG = -6.479). Among the com￾pounds present at more than 1% is Alpha-pinene. The essential oil of Origanum Majorana L. shows significant anticancer activity, warrant￾ing further research into its therapeutic mechanisms and clinical applications. Molecular dynam￾ics simulations (MDS) were conducted for the main compound to show the best IFD score of Trans-thujone in complex with BSA. The primary objective of these MDS efforts was to subject the receptor-ligand complex to physiological conditions, an achievement that is challenging to realize through the limitations of molecular docking.