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Performing Data Mining And Integrative Analysis Of Biomarker in Breast Cancer Using Multiple Publicly Accessible Databases
Published on: May 17, 2019
Analysing potent biomarkers along phytochemicals for breast cancer therapy: an in silico approach
Nivruthi Shekar1, Paton Vuong1, Parwinder Kaur2
1UWA School of Agriculture and Environment, University of Western Australia, 35-Stirling Highway, Perth, WA, 6009, Australia.
Purpose:
This research focused on the identification of herbal compounds as potential anti-cancer drugs, especially for breast cancer, that involved the recognition of Notch downstream targets NOTCH proteins (1-4) specifically expressed in breast tumours as biomarkers for prognosis, along with P53 tumour antigens, that were used as comparisons to check the sensitivity of the herbal bio-compounds.
Methods:
After investigating phytochemical candidates, we employed an approach for computer-aided drug design and analysis to find strong breast cancer inhibitors. The present study utilized in silico analyses and protein docking techniques to characterize and rank selected bio-compounds for their efficiency in oncogenic inhibition for use in precise carcinomic cell growth control.
Results:
Several of the identified phytocompounds found in herbs followed Lipinski's Rule of Five and could be further investigated as potential medicinal molecules. Based on the Vina score obtained after the docking process, the active compound Epigallocatechin gallate in green tea with NOTCH (1-4) and P53 proteins showed promising results for future drug repurposing. The stiffness and binding stability of green tea pharmacological complexes were further elucidated by the molecular dynamic simulations carried out for the highest scoring phytochemical ligand complex.
Conclusion:
The target-ligand complex of green tea active compound Epigallocatechin gallate with NOTCH (1-4) had the potential to become potent anti-breast cancer therapeutic candidates following further research involving wet-lab experiments.
Insights
Green tea
Area of Science:
- Phytochemistry
- Computational Drug Design
- Oncology
Background:
- Breast cancer treatment requires novel therapeutic agents.
- Notch (1-4) proteins and P53 tumor antigens are key biomarkers in breast cancer.
- Herbal compounds offer a promising source for drug discovery.
Purpose of the Study:
- Identify potent herbal compounds against breast cancer.
- Evaluate Epigallocatechin gallate (EGCG) from green tea as a potential anti-cancer drug.
- Investigate EGCG's interaction with NOTCH (1-4) and P53 proteins.
Main Methods:
- In silico drug design and analysis.
- Protein docking simulations to assess binding affinity.
- Molecular dynamic simulations to evaluate complex stability.
Main Results:
- Several phytocompounds adhered to Lipinski's Rule of Five.
- Epigallocatechin gallate (EGCG) demonstrated strong binding affinity to NOTCH (1-4) and P53.
- Molecular dynamics confirmed the stability of the EGCG-NOTCH complex.
Conclusions:
- Epigallocatechin gallate (EGCG) shows potential as an anti-breast cancer therapeutic.
- Further wet-lab validation is recommended for EGCG's therapeutic efficacy.
- This study highlights green tea's potential in breast cancer drug repurposing.
