GC-MS ANALYSIS AND IN SILICO ANTI-CANCER STUDIES OF BIO-ACTIVE COMPOUNDS FROM ETHANOLIC EXTRACTS OF INDIGOFERA CORDIFOLIA AND MAYTENUS EMARGINATA

Objective: The present study focuses on identifying bioactive compounds from the ethanolic extraction of Indigofera cordifolia and Maytenus emarginata using gas chromatography-mass spectrometry (GC-MS) analysis. In addition, the study evaluates the phytochemical constituents present in these extracts and explores their potential anticancer activity through in silico analysis, including pharmacokinetic evaluation, molecular docking, and molecular dynamics (MD) simulation. Methods: Phytochemical screening was performed to detect flavonoids, phenolic compounds, triterpenoids, tannins, saponins, amino acids, proteins, steroids, and carbohydrates in the ethanolic extracts. GC-MS analysis was conducted to identify bioactive compounds in the ethanolic extract of M. emarginata (EEME) and I. cordifolia (EEIC). In silico analysis included pharmacokinetic evaluation, molecular docking, and MD simulation to predict the anticancer potential of the identified compounds. All phytochemicals were docked against the protein kinase (1DI8), which plays a crucial role in cancer progression. Results: GC-MS analysis revealed 14 bioactive compounds in EEME and 11 in EEIC. Molecular docking demonstrated promising interactions, with a maximum binding score of −8.6 kCal/mol. The ligand-protein complexes exhibited stable conditions in MD simulations, supporting their potential anticancer activity. Conclusion: The study suggests that EEME and EEIC contain bioactive compounds with promising anticancer properties. The comprehensive in silico analysis indicates their potential as therapeutic agents, supporting further in vitro and in vivo studies for drug development. These findings highlight the significance of M. emarginata and I. cordifolia as potential sources of novel anticancer drugs.