COMPLEXATION OF DNA WITH CATIONIC POLYMERS
DOI:
https://doi.org/10.24193/subbchem.2018.2.15Keywords:
polyethlenimine, cationic polymers, molecular dynamics simulations, PEI/DNA polyplexes, gene delivery systemsAbstract
Polyethylenimine (PEI) represents the most extensively used non-viral vector for gene delivery. The complexation between nucleic acids and PEI chains is intimately related to electrostatic interactions of the positively charged amine groups with the negatively charged phosphate groups. All-atom molecular dynamics simulations of alternatively protonated PEI chains, DNA and, respectively, polyplexes thereof in solution were performed. Our results reveal an increase in gyration radius of solvated PEI chains in the presence of DNA. To understand the major changes in DNA properties, the impact of PEI chains on the ionic environment of DNA is described in detail. In addition, the amine-phosphate contact analysis provides valuable insight into the formation mechanism of PEI/DNA complexes.
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