Background: Targeting of multiple sites is a pharmacologically, pharmacokinetic and
dynamically more acceptable approach for complex diseases such as BC. It is recommended that the
women who are at high risk of developing BC might be given foods enhanced by indole alkaloids from
vegetables like cabbage and broccoli. Administration of indole-3-carbinol is associated with decreased
incidence of hormone-responsive BC (HRBC) which is implicated due to the induction of cytochrome
P450 and glutathione-S-transferase which metabolizes chemical mutagens and by altering estrogen metabolism.
Objective: To determine the molecular mechanism behind the anticancer activity of natural indole
alkaloids present in various food and nutraceuticals products by utilizing Induced-fit docking (IFD)
Methods: Indole alkaloids were obtained from the database maintained by ChEBI (The database and ontology
of Chemical Entities of Biological Interest) with ChEBI id 38958. The 3-dimentional and X-ray
structure coordinates of Estrogen receptor- α (ER-α), Estrogen receptor- β (ER-β), and aromatase were
obtained from protein data bank with PDB id codes 3ERT, 3OLS, and 3S7S (www.rcsb.org). The Induced
fit molecular docking and ADME properties were calculated using Maestro 9.6.
Results: IFD analysis showed that bromocriptine exhibits maximum binding affinity towards ER-α and
fellutanine B towards ER-β and aromatase.
Conclusion: Present research provided in-depth analysis of molecular mechanism and helped in the future
design of new pharmacophores based on natural indole alkaloids targeting BC.