Supramolecular Nucleoside-Based Gel: Molecular Dynamics Simulation and Characterization of Its Nanoarchitecture and Self-Assembly Mechanism
dc.contributor.author | Zelzer, Mischa | |
dc.contributor.author | Angelerou, Maria G.F. | |
dc.contributor.other | Marlow, Maria | |
dc.date.accessioned | 2019-02-14T12:04:52Z | |
dc.date.available | 2019-02-14T12:04:52Z | |
dc.date.issued | 2019-02-14 | |
dc.identifier.uri | https://rdmc.nottingham.ac.uk/handle/internal/6188 | |
dc.description.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. | en_UK |
dc.language.iso | en | en_UK |
dc.publisher | ACS Publications | en_UK |
dc.relation.uri | https://pubs.acs.org/doi/10.1021/acs.langmuir.8b00646 | en_UK |
dc.relation.uri | http://doi.org/10.1021/acs.langmuir.8b00646 | en_UK |
dc.subject.lcsh | Colloids in medicine | en_UK |
dc.subject.lcsh | Gels (Pharmacy) | en_UK |
dc.subject.mesh | Hydrogels | en_UK |
dc.title | Supramolecular Nucleoside-Based Gel: Molecular Dynamics Simulation and Characterization of Its Nanoarchitecture and Self-Assembly Mechanism | en_UK |
dc.identifier.doi | http://doi.org/10.17639/nott.6181 | |
dc.subject.free | supramolecular gels, mechanism of self-assembly | en_UK |
dc.subject.jacs | Subjects Allied to Medicine::Pharmacology, toxicology & pharmacy::Pharmacology, toxicology & pharmacy not elsewhere classified | en_UK |
dc.subject.jacs | Physical sciences::Chemistry::Pharmaceutical chemistry | en_UK |
dc.subject.lc | R Medicine::RS Pharmacy and materia medica | en_UK |
uon.division | University of Nottingham, UK Campus | en_UK |
uon.funder.controlled | Engineering & Physical Sciences Research Council | en_UK |
uon.datatype | excel files | en_UK |
uon.collectionmethod | instruments | en_UK |
uon.institutes-centres | University of Nottingham, UK Campus | en_UK |
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