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Updated: Feb 15, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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Finding Novel Anti-carcinomas Compounds by Targeting SFRP4 Through Molecular Modeling, Docking and Dynamic Simulation

M Hassan1, M Azhar2,3, Q Abbas4

  • 1Department of Biological Sciences, College of Natural Sciences, Kongju National University, Gongju 32588, Korea.

Current Computer-Aided Drug Design
|January 16, 2018
PubMed
Summary

This study computationally screened compounds for ovarian cancer treatment, identifying compound 1d as a promising Secreted Frizzled-Related Protein 4 (SFRP4) inhibitor with significant binding energy and stable molecular dynamics.

Keywords:
SFRP4cancercomputational modelingdynamic simulationmolecular docking.

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Area of Science:

  • Computational chemistry
  • Molecular modeling
  • Drug discovery

Background:

  • Secreted Frizzled-Related Protein 4 (SFRP4) is a key target in ovarian carcinoma therapy.
  • SFRP4 regulates Wnt pathways and is highly expressed in the ovary.

Purpose of the Study:

  • To theoretically analyze chemical compounds for their potential to inhibit SFRP4.
  • To identify novel inhibitors for ovarian cancer treatment using computational approaches.

Main Methods:

  • Homology modeling was used to predict the 3D structure of SFRP4.
  • Molecular docking and Molecular Dynamics (MD) simulations were employed for virtual screening.
  • Compounds were sketched and minimized using molecular modeling software.

Main Results:

  • Compounds 1d and 1e exhibited strong binding energy values (-9.10 and -9.00 kcal/mol) against SFRP4.
  • Compound 1d demonstrated stable molecular dynamics, indicating favorable interactions.
  • Binding energies were compared to standard ovarian cancer drugs like cisplatin and docetaxel.

Conclusions:

  • Compound 1d shows significant potential as an inhibitor of SFRP4 for ovarian carcinoma.
  • The in-silico study provides structural insights for developing 1d as a therapeutic agent.
  • This research offers a hypothetical pathway for utilizing compound 1d in cancer treatment.