In silico Evaluation of Phytocompounds of Neolamarckia cadamba (Roxb.) Stem Bark for Anticancer Activity

Abstract

Objectives: Molecular docking studies are efficient tools to study the biopharmaceutical and pharmacokinetic parameters of drug compounds. The present study aimed to determine the in-vitro cytotoxic activity of stem bark extract of Neolamarckia cadamba (Roxb.) and to evaluate specific anticancer potential of selected phytocompounds of the bark using in silico molecular docking study.Materials and Methods: MTT assay was performed on MCF7, A549 and HepG2 cell lines. TLC screening conducted on all extracts and 80% hydro alcoholic extract subjected to fractionation using column chromatography. Selected fractions were analysed by GC-MS. Few of the compounds reported in GC-MS were docked on anticancer target proteins using autodockvina.Results: The IC50 values of the extract were found as 149.7μg/ml, 51.5μg/ml and 60.9μg/ml respectively. TLC in solvent system containing toluene, ethyl acetate and diethyl amine (7:2:1) revealed 12 spots when sprayed with vanillin sulphuric acid and 6 spots in solvent system containing methanol and chloroform (1.5:8.5). 20 fractions were collected from column chromatography technique. GC-MS chromatogram of fraction-3 shown 8 compounds and that of fraction-4 resulted in 19 compounds respectively. Binding energies and interactions of docked compounds are comparable to those of standards selected.Conclusion: Neolamarckia cadamba stem bark extract had shown excellent cytotoxic activity and the docked compounds also revealed the same indicating remarkable anticancer potential of the extract.

Keywords: Autodockvina; Column chromatography; GC-MS analysis; Ligand- protein interaction; Molecular docking; MTT assay