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Multitargeted Molecular Docking Study of Natural-Derived Alkaloids on Breast Cancer Pathway Components
1Centre for Pharmaceutical Sciences and Natural Products, School of Basic and Applied Sciences, Central University of Punjab, Bathinda 151 001, India.
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) approach.
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.
Insights
Natural indole alkaloids show promise for breast cancer (BC) treatment by targeting multiple sites. Bromocriptine and fellutanine B demonstrated significant binding affinity, suggesting potential for new drug development.
Area of Science:
- Biochemistry
- Pharmacology
- Computational Chemistry
Background:
- Breast cancer (BC) management benefits from multi-site targeting strategies.
- Dietary indole alkaloids, found in vegetables like broccoli, may reduce hormone-responsive BC (HRBC) risk.
- Indole-3-carbinol influences cytochrome P450 and glutathione-S-transferase, affecting estrogen metabolism and mutagen detoxification.
Purpose of the Study:
- To elucidate the molecular mechanisms of anticancer activity of food-derived indole alkaloids.
- To utilize the Induced-fit docking (IFD) approach for analyzing molecular interactions.
- To identify potential pharmacophores for novel BC therapeutics.
Main Methods:
- Obtained indole alkaloids from the ChEBI database (ChEBI id 38958).
- Acquired 3D structures of Estrogen Receptor-alpha (ER-α), Estrogen Receptor-beta (ER-β), and aromatase from the Protein Data Bank (PDB IDs: 3ERT, 3OLS, 3S7S).
- Performed Induced-fit molecular docking and calculated ADME properties using Maestro 9.6.
Main Results:
- IFD analysis revealed bromocriptine has high binding affinity for ER-α.
- Fellutanine B demonstrated maximum binding affinity for ER-β and aromatase.
- These findings highlight specific indole alkaloids' interactions with key cancer-related proteins.
Conclusions:
- The study provides a detailed molecular understanding of indole alkaloid anticancer activity.
- This research facilitates the future design of novel pharmacophores targeting BC.
- Natural indole alkaloids represent a promising avenue for developing new BC treatments.
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