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

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      Publication date
      2019-02-14
      Creators
      Zelzer, Mischa
      Angelerou, Maria G.F.
      Metadata
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      Description
      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.
      External URI
      • https://rdmc.nottingham.ac.uk/handle/internal/6188
      DOI
      • http://doi.org/10.17639/nott.6181
      Links
      • https://pubs.acs.org/doi/10.1021/acs.langmuir.8b00646
      • http://doi.org/10.1021/acs.langmuir.8b00646
      • http://doi.org/10.17639/nott.6181
      Subjects
      • Colloids in medicine
      • Gels (Pharmacy)
      • Hydrogels
      • supramolecular gels, mechanism of self-assembly
      • Subjects Allied to Medicine::Pharmacology, toxicology & pharmacy::Pharmacology, toxicology & pharmacy not elsewhere classified
      • Physical sciences::Chemistry::Pharmaceutical chemistry
      • R Medicine::RS Pharmacy and materia medica
      Divisions
      • University of Nottingham, UK Campus
      Research institutes and centres
      • University of Nottingham, UK Campus
      Deposit date
      2019-02-14
      Data type
      excel files
      Contributors
      • Marlow, Maria
      Funders
      • Engineering & Physical Sciences Research Council
      Data collection method
      instruments
      Resource languages
      • en
      Publisher
      ACS Publications

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