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Related Experiment Video

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Molecular Dynamic Stability Study of VEGF Inhibitor in Patients with Bladder Cancer.

Ginanda Putra Siregar1, Ida Parwati1, Tjahjodjati Tjahjodjati1

  • 1Faculty of Medicine, Universitas Sumatera Utara, Medan, Indonesia.

Acta Informatica Medica : AIM : Journal of the Society for Medical Informatics of Bosnia & Herzegovina : Casopis Drustva Za Medicinsku Informatiku Bih
|April 14, 2025
PubMed
Summary

Brolucizumab shows potential as a bladder cancer therapeutic by strongly inhibiting vascular endothelial growth factor receptor 2 (VEGFR2). Molecular simulations reveal its effective binding and blocking action against VEGFR2, crucial for cancer growth.

Keywords:
Brolucizumabbladder neoplasmsmolecular docking simulationvascular endothelial growth factor

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Area of Science:

  • Oncology
  • Molecular Biology
  • Pharmacology

Background:

  • Vascular endothelial growth factor (VEGF) is vital for bladder cancer progression.
  • Brolucizumab, an anti-VEGF agent, has potential therapeutic applications in bladder cancer, though largely unexplored.

Purpose of the Study:

  • To investigate the molecular docking and dynamic stability of Brolucizumab as a VEGF inhibitor in bladder cancer.
  • To analyze Brolucizumab's interaction with VEGFA and VEGFR2 at a molecular level.

Main Methods:

  • Utilized molecular docking and dynamic simulations (Discovery Studio, Pyrx, HADDOCK, YASARA).
  • Performed protein-ligand and protein-protein docking to assess binding interactions.
  • Analyzed conformational changes and binding affinities.

Main Results:

  • Brolucizumab binding induced distinct conformational changes in VEGFR2, indicating an inhibitory effect.
  • Brolucizumab demonstrated strong, competitive binding to VEGFA with higher affinity than VEGFR2.
  • Observed bond relaxation and conformational shifts upon Brolucizumab binding to VEGFA and VEGFR2.

Conclusions:

  • Brolucizumab exhibits significant inhibitory and blocking activity against VEGFR2.
  • Brolucizumab shows promise as a potential therapeutic agent for bladder cancer treatment.