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.
Highlights
Plants and trees are providing food and medicines human beings and animals from the start of life on the earth
The phytochemical screening of Neolamarckia cadamba hydro alcoholic extract (NCHAE) revealed the presence of alkaloids, steroids, saponins and tannins
The spots observed on Thin Layer Chromatography (TLC) plate represent alkaloids and phenolic compounds
Summary
Plants and trees are providing food and medicines human beings and animals from the start of life on the earth. In the present technology era researchers are evaluating specific pharmacological activities of many plants using modern methods of screening basing on ethno medicinal uses.[1] The latest techniques of drug evaluation involving computer aided tools became a boon to screen several compounds within a short period of time These methods are providing pharmacodynamic and pharmacokinetic data of phytocompounds which can be compared with that of standard substances. In silico molecular docking studies boosted up research in the field of biomedical sciences and providing suitable drug candidates economically This approach became an eco-friendly experimental tool.[2] Isolated phytocompounds from plant extracts have been screened extensively to exploit the plants and trees for safe and effective medicinal compounds to treat many chronic disorders.[3] Cancer became a challenge to human race which rising the death rate every year all over the world. Still many plants can be screened to prove their anticancer property
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