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Computational Exploration of Naturally Occurring Flavonoids as TGF-β Inhibitors in Breast Cancer: Insights from

Umang Shah1, Niyati Patel1, Mehul Patel1

  • 1Ramanbhai Patel College of Pharmacy, Charotar University of Science and Technology (CHARUSAT), CHARUSAT Campus, Changa, 388421, India.

Chemistry & Biodiversity
|April 16, 2024
PubMed

Insights

Naturally occurring flavonoids show potential in targeting the Transforming Growth Factor-beta (TGF-β) signaling pathway for breast cancer treatment. Gossypin demonstrated significant interaction, offering a new avenue for developing flavonoid-based therapies against cancer progression.

Area of Science:

  • Biochemistry
  • Molecular Biology
  • Pharmacology

Background:

  • Breast cancer is a significant global health challenge requiring novel therapeutic strategies.
  • The Transforming Growth Factor-beta (TGF-β) signaling pathway plays a dual role in breast cancer, initially suppressing and later promoting tumor progression, metastasis, and invasiveness.
  • Targeting the TGF-β pathway presents a promising therapeutic avenue for breast cancer treatment.

Purpose of the Study:

  • To investigate the interactions between naturally occurring flavonoids and the TGF-β signaling pathway.
  • To identify specific flavonoids that can effectively impede TGF-β signaling in breast cancer.
  • To explore the potential of these flavonoids as novel therapeutic agents for breast cancer.

Main Methods:

  • Molecular docking simulations were performed using the crystal structure of TGF-β (PDB Id: 1PY5).
  • Molecular dynamics simulations were conducted to analyze the flexibility and binding interactions of top-scoring flavonoids.
  • Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) predictions were evaluated using Lipinski's rule of Five.

Main Results:

  • Gossypin exhibited the highest docking score, indicating a strong interaction with TGF-β.
  • Molecular dynamics simulations elucidated the mechanism by which flavonoids impede TGF-β signaling.
  • Flavonoids with favorable docking scores, including gossypin, morin, luteolin, and taxifolin, demonstrated potent cytotoxic effects on the MCF-7 breast cancer cell line.
  • ADMET predictions suggested favorable pharmacokinetic properties for the studied flavonoids.

Conclusions:

  • Naturally occurring flavonoids can effectively interact with and inhibit the TGF-β signaling pathway.
  • Gossypin and other identified flavonoids show promise as lead compounds for developing new breast cancer therapies.
  • These findings support the development of targeted, flavonoid-based therapies to combat breast cancer progression and metastasis.
Keywords:
TGF-βbreast cancerdockingflavonoidsmolecular dynamics

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