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

  • Ravi Kumar Pola Department of Pharmacognosy, G. Pulla Reddy College of Pharmacy, Hyderabad, Telangana, INDIA.
  • Srinu Naik Sapavatu Deaprtment of Chemical Engineering, University College of Technology, Osmania University, Hyderabad, Telangana, INDIA.
  • Madhava Reddy Bommineni Department of Pharmacognosy, G. Pulla Reddy College of Pharmacy, Hyderabad, Telangana, INDIA.
Keywords: Autodockvina, Column chromatography, GC-MS analysis, Ligand- protein interaction, Molecular docking, MTT assay

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.

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GC-MS Chromatogram of Fraction
Published
2021-10-13
How to Cite
1.
Kumar Pola R, Naik Sapavatu S, Reddy Bommineni M. In silico Evaluation of Phytocompounds of Neolamarckia cadamba (Roxb.) Stem Bark for Anticancer Activity. ijpi [Internet]. 13Oct.2021 [cited 9Dec.2021];11(3):300-5. Available from: https://jpionline.org/index.php/ijpi/article/view/1051