Essential Oils from the Leaves and Stem Barks of Pluchea indica (L.) Less.: Chemical Analysis, Cytotoxicity, Anti-inflammation, Antimicrobial Activity, Molecular Docking, and ADMET Profiling.

Abstract

Pluchea indica(L.) Less. is a medicinal plant native to Asia. Traditionally, it is known for numerous traditional uses, such as treatments for fever, cough, and digestive issues. The present investigation aims to determine the chemical compositions of essential oils from its fresh leaves and stem barks. By using hydro-distillation and the GC-FID/MS (gas chromatography-flame ionization detection/mass spectrometry) analysis, the studied samples were dominated by sesquiterpene hydrocarbons (76.8-82.2%) and their oxygenated derivatives (8.4-19.0%). β-Selinene (42.0-43.5%) and silphinene (21.1-22.9%) were the main compounds. Significantly, the stem bark essential oil strongly monitored the growth of four cancer cell lines K562, HeLa, HepG2, and MCF-7 with IC50values of 2.89-7.34 µg/mL. Both studied samples showed strong anti-inflammatory activity against NO (nitric oxide) production with IC50values of 21.81-23.18 µg/mL. The studied sample also exhibited antimicrobial activity at different levels. The molecular docking study revealed that β-selinene exhibited the strongest binding affinity for all four cancer-related protein targets: epidermal growth factor receptor (EGFR), human epidermal growth factor receptor 2 (HER2), Abelson tyrosine-protein kinase 1 (ABL1), and phosphatidylinositol 3-kinase (PI3K-α). The ADMET profiles of the major compounds were also predicted to provide insights for further research considerations.