Phytochemical Evaluation, Molecular Docking, ADMET Properties and Anticancer Activity of Ethanolic Extract of Solanum trilobatum Leaf Extract

In this study, the anticancer potential of ethanolic extract of Solanum trilobatum leaf, which contained high quantities of alkaloids, terpenoids, steroids and flavonoids, was investigated. The GC-MS analysis detected 30 phytocompounds in the ethanolic extract and according to the Pubchem database, 10 of these phytocompounds have significant biological activity. When using AutoDock Vina, docking investigations were conducted using the cancer cell line proteins from the colon (5FGK) and cervical (4J96), respectively. ADMET predictions were made via SwissADME and the pkCSM online webserver. According to the molecular docking data, the phytocompound stigmasterol has better anticancer activity than reference drugs. Molecular docking studies found that stigmasterol had a higher docking score (-10.8 kcal/mol for 5FGK and -8.0 kcal/mol for 4J96) and more binding interaction than camptothecin. Silica gel column chromatography was used to isolate stigmasterol, which was afterwards characterized by IR, PMR, CMR, mass spectroscopy and elemental analysis. MTT tests comparing stigmasterol revealed the moderate efficacy (IC50 = 83.14 µg/mL HeLa & 115.23 µg/mL HCT116) than the reference drugs camptothecin (IC50 = 38.07 µg/mL HeLa & 72.51 µg/mL HCT116). These results indicated stigmasterol as a potential therapeutic option which is compatible with the traditional use of plant and and these findings have been supported by molecular docking and ADME properties.