A recepto-informatics study of the phytocompounds of <em>Tabernaemontana divaricata</em> (L.) having potential anticancer efficacy for breast cancer

Abstract

Background: Breast cancer could be a serious global health concern causing the best mortality rate in females. Available synthetic medicine to treat breast cancer are marred by extreme toxicity problems and recommend some alternate route to handle the dreadful disease. The present study is an Insilco effort to identify the antitumor potential of Tabernaemontana divaricata plant metabolites.Materials and Methods: The structure of the Human estrogen Receptor (HER), a possible target of breast cancer was selected as target molecules, retrieved from the protein data Bank (PDB) and therefore the structures of alkaloids compounds are collected from PubChem database. Molecular docking and drug similarity studies were performed for these alkaloids compounds to assess and analyze the anti-breast cancer action.Results: The detailed interaction studies of a few alkaloids (Coronaridine, Voacangine, Voacristine, Catharanthine, and Ibogamine) suggest that the compound could serve as probable lead molecules in drug development. All these five compounds also exhibited the highest binding affinity with human ER more significant than 8.7 Kcal/mol which is more affinity as compared to that of standard drugs Tamoxifen.Conclusion: The results of this study is enforced to design novel anti-cancerous medicine within the coming future. The interaction studies of the standard drug with breast cancer markers serve as a tool to synthesize new compounds of desired effectiveness against the deadly disease.