Angelerou, M. G.F., Frederix, P. W.J.M., Wallace, M., Yang, B., Rodger, A., Adams, D. J. , Marlow, M. and Zelzer, M. (2018) Supramolecular nucleoside-based gel: molecular dynamics simulation and characterization of its nanoarchitecture and self-assembly mechanism. Langmuir, 34(23), pp. 6912-6921. (doi: 10.1021/acs.langmuir.8b00646) (PMID:29757652)
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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.
| Item Type: | Articles |
|---|---|
| Status: | Published |
| Refereed: | Yes |
| Glasgow Author(s) Enlighten ID: | Adams, Dave |
| Authors: | Angelerou, M. G.F., Frederix, P. W.J.M., Wallace, M., Yang, B., Rodger, A., Adams, D. J., Marlow, M., and Zelzer, M. |
| College/School: | College of Science and Engineering > School of Chemistry |
| Journal Name: | Langmuir |
| Publisher: | American Chemical Society (ACS) |
| ISSN: | 0743-7463 |
| ISSN (Online): | 1520-5827 |
| Published Online: | 14 May 2018 |
| Copyright Holders: | Copyright © 2018 American Chemical Society |
| First Published: | First published in Langmuir 34(23): 6912-6921 |
| Publisher Policy: | Reproduced under a Creative Commons License |
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