Supramolecular nucleoside-based gel: molecular dynamics simulation and characterization of its nanoarchitecture and self-assembly mechanism
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-ass...
| Main Authors: | , , , , , , , |
|---|---|
| Format: | Article |
| Published: |
American Chemical Society
2018
|
| Online Access: | https://eprints.nottingham.ac.uk/52479/ |
| _version_ | 1848798735220342784 |
|---|---|
| author | Angelerou, Maria G.F. Frederix, Pim W.J.M. Wallace, Matthew Yang, Bin Rodger, Alison Adams, Dave J. Marlow, Maria Zelzer, Mischa |
| author_facet | Angelerou, Maria G.F. Frederix, Pim W.J.M. Wallace, Matthew Yang, Bin Rodger, Alison Adams, Dave J. Marlow, Maria Zelzer, Mischa |
| author_sort | Angelerou, Maria G.F. |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| 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. |
| first_indexed | 2025-11-14T20:24:29Z |
| format | Article |
| id | nottingham-52479 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T20:24:29Z |
| publishDate | 2018 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-524792020-05-04T19:40:28Z https://eprints.nottingham.ac.uk/52479/ Supramolecular nucleoside-based gel: molecular dynamics simulation and characterization of its nanoarchitecture and self-assembly mechanism Angelerou, Maria G.F. Frederix, Pim W.J.M. Wallace, Matthew Yang, Bin Rodger, Alison Adams, Dave J. Marlow, Maria Zelzer, Mischa 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. American Chemical Society 2018-06-12 Article PeerReviewed Angelerou, Maria G.F., Frederix, Pim W.J.M., 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. ISSN 1520-5827 http://dx.doi.org/10.1021/acs.langmuir.8b00646 doi:10.1021/acs.langmuir.8b00646 doi:10.1021/acs.langmuir.8b00646 |
| spellingShingle | Angelerou, Maria G.F. Frederix, Pim W.J.M. Wallace, Matthew Yang, Bin Rodger, Alison Adams, Dave J. Marlow, Maria Zelzer, Mischa Supramolecular nucleoside-based gel: molecular dynamics simulation and characterization of its nanoarchitecture and self-assembly mechanism |
| title | Supramolecular nucleoside-based gel: molecular dynamics simulation and characterization of its nanoarchitecture and self-assembly mechanism |
| title_full | Supramolecular nucleoside-based gel: molecular dynamics simulation and characterization of its nanoarchitecture and self-assembly mechanism |
| title_fullStr | Supramolecular nucleoside-based gel: molecular dynamics simulation and characterization of its nanoarchitecture and self-assembly mechanism |
| title_full_unstemmed | Supramolecular nucleoside-based gel: molecular dynamics simulation and characterization of its nanoarchitecture and self-assembly mechanism |
| title_short | Supramolecular nucleoside-based gel: molecular dynamics simulation and characterization of its nanoarchitecture and self-assembly mechanism |
| title_sort | supramolecular nucleoside-based gel: molecular dynamics simulation and characterization of its nanoarchitecture and self-assembly mechanism |
| url | https://eprints.nottingham.ac.uk/52479/ https://eprints.nottingham.ac.uk/52479/ https://eprints.nottingham.ac.uk/52479/ |