Supramolecular nucleoside-based gel: Molecular dynamics simulation and characterization of Its nanoarchitecture and self-assembly mechanism

Angelerou, Maria, Frederix, Pim, Wallace, Matthew ORCID: https://orcid.org/0000-0002-5751-1827, Yang, Bin, Rodger, Alison, Adams, Dave, Marlow, Maria and Zelzer, Mischa (2018) Supramolecular nucleoside-based gel: Molecular dynamics simulation and characterization of Its nanoarchitecture and self-assembly mechanism. Langmuir, 34 (23). pp. 6912-6921. ISSN 0743-7463

Preview

PDF (Accepted manuscript) - Accepted Version Download (1MB) | Preview

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:	Article
Faculty \ School:	Faculty of Science > School of Pharmacy (former - to 2024)
UEA Research Groups:	Faculty of Science > Research Groups > Pharmaceutical Materials and Soft Matter
Depositing User:	LivePure Connector
Date Deposited:	20 Jul 2018 15:33
Last Modified:	03 Nov 2024 00:44
URI:	https://ueaeprints.uea.ac.uk/id/eprint/67743
DOI:	10.1021/acs.langmuir.8b00646

Downloads

Actions (login required)

View Item