Molecular Anticancer Potential Against Oral Squamous Cell Carcinoma: In Silico Study of Sesquiterpene Active Compounds in Qusthul Hindi (Saussurea costus) Specified Inhibiting Epidermal Growth Factor Receptor

Abstract

Introduction: Oral Squamous Cell Carcinoma (OSCC) is a prevalent form of oral cancer, ranking 17th in prevalence in Indonesia. It is typically managed through surgical procedures, chemotherapy, and radiotherapy, though these interventions may adversely impact patients’ quality of life. Additionally, OSCC often exhibits resistance to conventional drugs, prompting research into potential and effective anticancer therapies, particularly targeting the epidermal growth factor receptor (EGFR). Qusthul hindi (Saussurea costus), commonly known as qust, is a biopharmaceutical plant native to South Asia. It is extensively employed for medicinal purposes, especially its root extracts, known for their high concentration of sesquiterpene compounds, which demonstrate notable anticancer properties. Objectives: To predict the potential of sesquiterpene compound of qust extract (SCoQE) as anticancer therapy in inhibiting EGFR. Materials and methods: The study design is descriptive, using an in silico method involving computational prediction. It consists of several stages, including preparation, PASS prediction test, physicochemical tests, ADMET prediction, and molecular docking simulation. Results: SCoQE exhibits distinct anticancer properties against OSCC by effectively inhibiting the active site of EGFR. Additionally, SCoQE demonstrates drug-like characteristics, with a considerable likelihood (probability greater than 0.700) of acting as an anticancer agent. Furthermore, SCoQE is anticipated to be adequately absorbed and distributed throughout the body during the initial metabolic pass, with a predicted absence of toxic effects. Conclusion: SCoQE has ability to inhibit EGFR with the most promising compound being costunolide and dehydrocostus lactone. In further studies will be carried out other comprehensive studies to mapping anticancer ability.