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Multitarget Design of Steroidal Inhibitors Against Hormone-Dependent Breast Cancer: An Integrated In Silico Approach.

Juan Rodríguez-Macías1, Oscar Saurith-Coronell2, Carlos Vargas-Echeverria2

  • 1Facultad de Ciencias de la Salud, Exactas y Naturales, Universidad Libre, Barranquilla 080001, Colombia.

International Journal of Molecular Sciences
|August 14, 2025
PubMed
Summary

Computational design yielded novel steroid-based compounds targeting progesterone receptor (PR), estrogen receptor alpha (ER-α), and HER2. Estero-255 shows promise for overcoming treatment-resistant hormone-driven breast cancer.

Keywords:
ERαHER2PRQSARdockinginhibitorssteroids

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An Ex vivo Model to Study Hormone Action in the Human Breast
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Area of Science:

  • Medicinal Chemistry
  • Computational Drug Design
  • Oncology

Background:

  • Hormone-dependent breast cancer, especially resistant forms, presents a major clinical challenge.
  • Targeting multiple key receptors like progesterone receptor (PR), estrogen receptor alpha (ER-α), and HER2 is crucial for effective treatment.

Purpose of the Study:

  • To computationally design novel steroid-based compounds for simultaneous multitargeting of PR, ER-α, and HER2.
  • To identify molecular features predictive of high anticancer activity against hormone-dependent breast cancer.

Main Methods:

  • Developed a 3D-QSAR model (R²=0.86, Q²LOO=0.86) from 52 steroidal structures.
  • Screened 271 DFT-optimized analogs using molecular docking against PR, HER2, and ER-α.
  • Performed 100 ns molecular dynamics simulations on top-ranked candidates.

Main Results:

  • Identified increased polarizability and reduced electronegativity as key features for anticancer potential.
  • Seven compounds exhibited strong binding affinities (ΔG ≤ -9 kcal/mol) to at least two targets.
  • Estero-255 demonstrated superior conformational stability, hydrogen bonding, and multitarget engagement.

Conclusions:

  • Estero-255, Estero-261, and Estero-264 are promising multitarget drug candidates for resistant hormone-driven breast cancer.
  • These compounds may disrupt the PI3K/AKT/mTOR pathway, offering a novel therapeutic strategy.
  • Further experimental validation (cytotoxicity, ADME/Tox) is recommended.