ABSTRACT

Abstract: Sweet wormwood (scientifically termed as Artemisia annua) contains bioactive compounds with diverse pharmacological activities, including anticancer properties. This study explores interactions between specific bioactive compounds from A. annua and the tumour suppressor protein p53 in oral squamous cell carcinoma (OSCC). The p53 protein, crucial for preventing cancer, regulates cell cycle arrest, DNA repair, apoptosis, and senescence, associating with the DNA through its DNA-binding domain (DBD). The research focuses on OSCC caused by R280K mutation in p53, evaluating the potential of these compounds to induce apoptosis by restoring original function of wild type p53. Toxicity and drug-likeness were assessed using Lipinski’s Rule of Five. Structural analysis of p53, prediction of its active sites, was performed via the COACH server, followed by molecular docking to predict the binding affinity between mutant p53 DBD and the bioactive compounds. The results identified Luteolin as the most promising compound, showing significant interactions with p53 DBD, while Flaviolin demonstrated lower affinity. A 100 ns Molecular Dynamics (MD) simulationwas conducted with the best docked conformation of Luteolin. This study provides insights into the potential of A. annua compounds in modulating apoptosis pathways, laying the groundwork for further in vivo experiments in OSCC. Keywords: Artemisia annua, bioactive compounds, molecular docking, molecular dynamics simulation, p53
Publication date: 01/08/2026

https://www.ijbpas.com/pdf/2026/August/MS_IJBPAS_2026_10395.pdf

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https://doi.org/10.31032/IJBPAS/2026/15.8.10395