Analysis of the Metabolite Compound of the Ethanol Extract of Chrysanthemum cinerariifolium Stem and Activity for inhibition of Oral Squamous Cell Carcinoma (OSCC) in silico study

Background: Oral cancer is a deadly disease that is expected to increase yearly. Current cancer treatment methods have side effects. C. cinerariifolium plants have potential as anticancer agents. Objective: To evaluate the anti-OSCC properties of the ethanol extract of C. cinerariifolium stems via an in-silico study. Materials and Methods: Analysis of active compounds in ethanol extracts of C. cinerariifolium stems using TLC and UPLC-QToF-MS/MS metabolic profiling. The data were analysed statistically using principal component analysis (PCA). In silico of C. cinerariifolium compounds on protein (PI3K and Cyclin D) from OSCC. Results: TLC procedures utilizing UV light with λ 366 nm after spraying with H₂SO₄ revealed multiple-colored spots, indicating that H₂SO₄ is a specific spray detector for terpenoid and carotene. Metabolic profiling in ethanol extract of C. cinerariifolium stem included Pronethalol (3.96%), 1-(4-Methoxyphenyl)-N-(1 naphthylmethyl) methanamine (7.34%), Orphenadrine (24.27%), Pentazocine (5.09%), 4-(Dodecyloxy) aniline (6.30%), Linoleamide (4.95%), and Pheophorbide A (8.05%). Orphenadrine had the highest percentage. Based on the Lipinski rule of five, pronethalol has the potential to be used as a drug-like therapy for OSCC. The anticancer activity profile is predicted by PASS online with a likely range of 0.065 to 0.385. An in-silico study showed that the strongest binding affinity is pronethalol to Cyclin D1 and pheophorbide A to the PI3K protein. Conclusion: The active metabolite of the ethanolic extract of C. cinerariifolium stem exhibits potency against oral squamous cell carcinoma via the downregulation of the cell cycle (cyclin D1) and P13K, especially pronethalol.