Abstract:
:In this work we report, compare and discuss the results obtained from fully atomistic molecular dynamics simulations of generations 4, 5, and 6 of PAMAM-based dendrimers having NH(3) and triethanolamine as cores, forming complexes with a short interfering RNA (siRNA) at different pH values and at physiological ionic strength. By employing a detailed analysis we demonstrate how features such as molecular size, structural details, and protonation level of this category of dendrimers affect the dendrimer/siRNA complexation. Properties like the conformational flexibility of the dendrimer, the effective charge distribution of the assembly, and the level of intra- and intermolecular hydrogen bonding between the two molecular entities are all found to play a significant role in the mutual interactions between the nucleic acid and the hyperbranched molecules. All these features are of key importance in the multifaceted mechanism of dendrimer/gene complexation, and their understanding can provide valuable insight toward the design of more efficient nucleic acid nanocarriers.
journal_name
Macromol Bioscijournal_title
Macromolecular bioscienceauthors
Karatasos K,Posocco P,Laurini E,Pricl Sdoi
10.1002/mabi.201100276subject
Has Abstractpub_date
2012-02-01 00:00:00pages
225-40issue
2eissn
1616-5187issn
1616-5195journal_volume
12pub_type
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