Supramolecular Nucleoside-Based Gel: Molecular Dynamics Simulation and Characterization of Its Nanoarchitecture and Self-Assembly Mechanism

Angelerou, Maria GF, Frederix, Pim WJM, Wallace, Matthew, Yang, Bin, Rodger, Alison, Adams, Dave J, 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.

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Official URL: http://dx.doi.org/10.1021/acs.langmuir.8b00646

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, N<sup>4</sup>-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
Uncontrolled Keywords:	Hydrogels, Drug Delivery Systems, Tissue Engineering, Molecular Dynamics Simulation, Hydrophobic and Hydrophilic Interactions
Depositing User:	Symplectic Admin
Date Deposited:	28 Feb 2019 16:20
Last Modified:	12 Oct 2023 11:03
DOI:	10.1021/acs.langmuir.8b00646
Open Access URL:	https://pubs.acs.org/doi/10.1021/acs.langmuir.8b00...
Related URLs:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/3033600