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

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)

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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Project CodeAward NoProject NamePrincipal InvestigatorFunder's NameFunder RefLead Dept
768041Multicomponent Supramolecular HydrogelsDave AdamsEngineering and Physical Sciences Research Council (EPSRC)EP/L021978/2SCHOOL OF CHEMISTRY