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Supramolecular nucleoside-based gel: molecular dynamics simulation and characterization of its nanoarchitecture and self-assembly mechanism

Angelerou, Maria G.F.; Frederix, Pim W.J.M.; Wallace, Matthew; Yang, Bin; Rodger, Alison; Adams, Dave J.; Marlow, Maria; Zelzer, Mischa

Supramolecular nucleoside-based gel: molecular dynamics simulation and characterization of its nanoarchitecture and self-assembly mechanism Thumbnail


Authors

Maria G.F. Angelerou

Pim W.J.M. Frederix

Matthew Wallace

Bin Yang

Alison Rodger

Dave J. Adams



Abstract

Among the diversity of existing supramolecular hydrogels, nucleic acid-based hydrogels are of particular interest for potential drug delivery and tissue engineering applications because of their inherent biocompatibility. Hydrogel performance is directly related to the nanostructure and the self-assembly mechanism of the material, an aspect that is not well-understood for nucleic acid-based hydrogels in general and has not yet been explored for cytosine-based hydrogels in particular. Herein, we use a broad range of experimental characterization techniques along with molecular dynamics (MD) simulation to demonstrate the complementarity and applicability of both approaches for nucleic acid-based gelators in general and propose the self-assembly mechanism for a novel supramolecular gelator, N4-octanoyl-2′-deoxycytidine. The experimental data and the MD simulation are in complete agreement with each other and demonstrate the formation of a hydrophobic core within the fibrillar structures of these mainly water-containing materials. The characterization of the distinct duality of environments in this cytidine-based gel will form the basis for further encapsulation of both small hydrophobic drugs and biopharmaceuticals (proteins and nucleic acids) for drug delivery and tissue engineering applications.

Journal Article Type Article
Acceptance Date May 14, 2018
Online Publication Date May 14, 2018
Publication Date Jun 12, 2018
Deposit Date Jun 19, 2018
Publicly Available Date Jun 19, 2018
Journal Langmuir
Print ISSN 0743-7463
Electronic ISSN 1520-5827
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 34
Issue 23
DOI https://doi.org/10.1021/acs.langmuir.8b00646
Public URL https://nottingham-repository.worktribe.com/output/937902
Publisher URL http://dx.doi.org/10.1021/acs.langmuir.8b00646

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