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Specificity of the Interactions of Folate-Based Vectors with Folate Receptor-α
Jasmina Petkova1, Galia Madjarova1, Marianna Vasilaki1
1Laboratory of Quantum and Computational Chemistry, Faculty of Chemistry and Pharmacy, Sofia University "St. Kliment Ohridski", 1 James Bourchier Blvd, Sofia1164, Bulgaria.
The Journal of Physical Chemistry. B
|August 13, 2026
Summary
Folate receptor-α targeting is crucial for cancer therapy. Folate and raltitrexed show strong binding potential for drug delivery systems, unlike other tested ligands.
Area of Science:
- Biochemistry
- Molecular Biology
- Computational Chemistry
Background:
- Folate receptor-α is a key target in cancer therapy.
- Understanding ligand binding is essential for developing targeted drug delivery systems.
Purpose of the Study:
- To investigate the molecular binding of various ligands to folate receptor-α.
- To evaluate ligand suitability for active targeting drug delivery systems.
- To establish guidelines for effective ligand binding.
Main Methods:
- Molecular dynamics simulations were used to analyze ligand-receptor interactions.
- Statistical analysis quantified binding suitability.
- Interaction maps and cluster structures identified key residues and binding mechanisms.
Main Results:
- Binding is primarily driven by dispersion forces, involving pterin and aminobenzoate fragments.
- Hydrogen bonds and electrostatics provide additional stabilization.
- Only folate and raltitrexed demonstrated sustainable binding to the active site.
Conclusions:
- Folate and raltitrexed are promising candidates for folate-based drug delivery systems.
- Specific interaction patterns rationalize observed ligand-receptor behaviors.
- General guidelines for ligand binding to folate receptor-α were formulated.
