Related Experiment Video

Updated: Feb 4, 2026

Detecting the Ligand-binding Domain Dimerization Activity of Estrogen Receptor Alpha Using the Mammalian Two-Hybrid Assay
09:07

Detecting the Ligand-binding Domain Dimerization Activity of Estrogen Receptor Alpha Using the Mammalian Two-Hybrid Assay

Published on: December 19, 2018

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In silico Molecular Modelling of Selected Natural Ligands and their Binding Features with Estrogen Receptor Alpha

V L Maruthanila1, R Elancheran2, Nand Kishor Roy3

  • 1Department of Biotechnology, A.V.C. College, Mannampandal-609305, Tamil Nadu, India.

Current Computer-Aided Drug Design
|October 12, 2018
PubMed
Abstract

Insights

This study screened natural compounds as potential breast cancer inhibitors using in silico methods. Luteolin and Baicalein showed significant anticancer activity against MCF-7 cells, offering promise for new drug development.

Area of Science:

  • Computational chemistry and drug discovery
  • Oncology and molecular biology
  • Natural product chemistry

Background:

  • Breast cancer is a prevalent women's cancer, often targeted by therapies acting on estrogen receptor alpha (ERα).
  • Current breast cancer treatments have limitations, including side effects and incomplete tumor removal.
  • Natural compounds offer a promising alternative with potentially lower toxicity to normal cells.

Purpose of the Study:

  • To identify novel natural compounds with potential inhibitory effects on breast cancer (BCa) using an optimized in silico approach.
  • To explore natural compounds as potential therapeutic agents targeting ERα in breast cancer.

Main Methods:

  • Structure-based drug design and molecular docking using Schrödinger software.
  • In silico screening of natural compounds for binding affinity to the human estrogen receptor ligand-binding domain (hERLBD).
  • Evaluation of ADME (Absorption, Distribution, Metabolism, and Excretion) properties using Qikprop and in vitro cytotoxicity assays (MTT) against MCF-7 cell lines.

Main Results:

  • Myricetin, Quercetin, Apigenin, Luteolin, and Baicalein exhibited high Glide Scores, indicating strong binding affinity.
  • Luteolin and Baicalein demonstrated significant IC50 values (25 ± 4.0 µM and 58.3 ± 4.4 µM, respectively) against MCF-7 breast cancer cells.
  • ADME profiling confirmed the drug-likeness and pharmacokinetic potential of the identified compounds.

Conclusions:

  • In silico docking identified Myricetin, Quercetin, Apigenin, Luteolin, and Baicalein as promising candidates for anti-breast cancer agents.
  • Luteolin and Baicalein displayed significant anticancer activity in vitro, validating their therapeutic potential.
  • These findings provide a foundation for developing novel, natural-product-based breast cancer therapies.
Keywords:
Estrogen receptor alphaQuercetinbreast cancermolecular dockingnatural compoundsschrödinger.

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