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Updated: Dec 5, 2025

Screening for Phytoestrogens using a Cell-based Estrogen Receptor β Reporter Assay
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Natural bioactive compounds as a new source of promising G protein-coupled estrogen receptor (GPER) modulators:

Shafi Ullah Khan1, Nafees Ahemad1,2, Lay-Hong Chuah1,3

  • 1School of Pharmacy, Monash University Malaysia, Jalan Lagoon Selatan, Selangor, Malaysia.

Journal of Biomolecular Structure & Dynamics
|October 15, 2020
PubMed

Insights

Researchers identified novel natural compounds that may modulate G protein-coupled estrogen receptor-1 (GPER), a key factor in cancer progression. This discovery offers new avenues for developing targeted cancer therapies.

Area of Science:

  • Oncology
  • Pharmacology
  • Structural Biology

Background:

  • Cancer is a leading global cause of death, driven by complex molecular pathways.
  • Sex hormones and their receptors, like G protein-coupled estrogen receptor-1 (GPER), significantly influence cancer progression.
  • The absence of a GPER protein structure hindered the development of new modulators.

Purpose of the Study:

  • To discover novel natural product-derived modulators of GPER.
  • To overcome the limitations posed by the lack of GPER structural information.

Main Methods:

  • Generated a homology model of GPER using computational techniques.
  • Screened a database of 30,926 natural products against the GPER model.
  • Applied ADMET filtering, docking analysis, and molecular dynamics simulations for validation.

Main Results:

  • Identified several potential GPER modulators from natural product sources.
  • Predicted novel chemical scaffolds for GPER modulators.
  • Assessed the stability of ligand-GPER complexes through simulations.

Conclusions:

  • This study successfully predicted potential GPER modulators with unique structures.
  • These findings provide a foundation for developing new GPER-targeted cancer therapeutics.
  • Further investigation of these compounds is warranted for drug development.
Keywords:
CancerG protein-coupled estrogen receptor-1GPERGPER1GPR30SBVSbreast cancerin silico screeningnatural productsvirtual screening

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