Structural analysis of binding functionality of folic acid-PEG dendrimers against folate receptor

Diana Sampogna-Mireles, Ingrid D. Araya-Durán, Valeria Márquez-Miranda, Jesús A. Valencia-Gallegos, Fernando D. González-Nilo

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)


Dendrimers functionalized with folic acid (FA) are drug delivery systems that can selectively target cancer cells with folate receptors (FR-α) overexpression. Incorporation of polyethylene glycol (PEG) can enhance dendrimers solubility and pharmacokinetics, but ligand-receptor binding must not be affected. In this work we characterized, at atomic level, the binding functionality of conventional site-specific dendrimers conjugated with FA with PEG 750 or PEG 3350 as a linker. After Molecular Dynamics simulation, we observed that both PEG's did not interfere over ligand-receptor binding functionality. Although binding kinetics could be notably affected, the folate fragment from both dendrimers remained exposed to the solvent before approaching selectively to FR-α. PEG 3350 provided better solubility and protection from enzymatic degradation to the dendrimer than PEG 750. Also, FA-PEG3350 dendrimer showed a slightly better interaction with FR-α than FA-PEG750 dendrimer. Therefore, theoretical evidence supports that both dendrimers are suitable as drug delivery systems for cancer therapies.

Original languageEnglish
Pages (from-to)201-208
Number of pages8
JournalJournal of Molecular Graphics and Modelling
Publication statusPublished - 1 Mar 2017


  • Dendrimer
  • Drug delivery system
  • Folate receptor
  • Folic acid
  • Molecular dynamics
  • PEG

ASJC Scopus subject areas

  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Computer Graphics and Computer-Aided Design
  • Materials Chemistry


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