Supramolecular Nucleoside-Based Gel: Molecular Dynamics Simulation and Characterization of Its Nanoarchitecture and Self-Assembly Mechanism Article Swipe
Maria Galini Faidra Angelerou
,
Pim W. J. M. Frederix
,
Matthew Wallace
,
Bin Yang
,
Alison Rodger
,
Dave J. Adams
,
Maria Marlow
,
Mischa Zelzer
·
YOU?
·
· 2018
· Open Access
·
· DOI: https://doi.org/10.1021/acs.langmuir.8b00646
YOU?
·
· 2018
· Open Access
·
· DOI: https://doi.org/10.1021/acs.langmuir.8b00646
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.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1021/acs.langmuir.8b00646
- https://pubs.acs.org/doi/pdf/10.1021/acs.langmuir.8b00646
- OA Status
- hybrid
- Cited By
- 54
- References
- 64
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W2799791931
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- OpenAlex ID
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https://openalex.org/W2799791931Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1021/acs.langmuir.8b00646Digital Object Identifier
- Title
-
Supramolecular Nucleoside-Based Gel: Molecular Dynamics Simulation and Characterization of Its Nanoarchitecture and Self-Assembly MechanismWork title
- Type
-
articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2018Year of publication
- Publication date
-
2018-05-14Full publication date if available
- Authors
-
Maria Galini Faidra Angelerou, Pim W. J. M. Frederix, Matthew Wallace, Bin Yang, Alison Rodger, Dave J. Adams, Maria Marlow, Mischa ZelzerList of authors in order
- Landing page
-
https://doi.org/10.1021/acs.langmuir.8b00646Publisher landing page
- PDF URL
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https://pubs.acs.org/doi/pdf/10.1021/acs.langmuir.8b00646Direct link to full text PDF
- Open access
-
YesWhether a free full text is available
- OA status
-
hybridOpen access status per OpenAlex
- OA URL
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https://pubs.acs.org/doi/pdf/10.1021/acs.langmuir.8b00646Direct OA link when available
- Concepts
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Self-healing hydrogels, Supramolecular chemistry, Nucleic acid, Nanotechnology, Drug delivery, Molecular dynamics, Chemistry, Nucleoside, Biocompatibility, Combinatorial chemistry, Materials science, Computational chemistry, Organic chemistry, Molecule, Stereochemistry, BiochemistryTop concepts (fields/topics) attached by OpenAlex
- Cited by
-
54Total citation count in OpenAlex
- Citations by year (recent)
-
2025: 5, 2024: 6, 2023: 3, 2022: 11, 2021: 10Per-year citation counts (last 5 years)
- References (count)
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64Number of works referenced by this work
- Related works (count)
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10Other works algorithmically related by OpenAlex
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| abstract_inverted_index.duality | 143 |
| abstract_inverted_index.further | 155 |
| abstract_inverted_index.general | 53, 95 |
| abstract_inverted_index.nucleic | 7, 49, 91, 166 |
| abstract_inverted_index.propose | 97 |
| abstract_inverted_index.related | 31 |
| abstract_inverted_index.Hydrogel | 27 |
| abstract_inverted_index.complete | 116 |
| abstract_inverted_index.delivery | 17, 170 |
| abstract_inverted_index.directly | 30 |
| abstract_inverted_index.distinct | 142 |
| abstract_inverted_index.dynamics | 78 |
| abstract_inverted_index.existing | 4 |
| abstract_inverted_index.explored | 59 |
| abstract_inverted_index.gelator, | 105 |
| abstract_inverted_index.gelators | 93 |
| abstract_inverted_index.inherent | 25 |
| abstract_inverted_index.interest | 13 |
| abstract_inverted_index.(proteins | 164 |
| abstract_inverted_index.agreement | 117 |
| abstract_inverted_index.diversity | 2 |
| abstract_inverted_index.fibrillar | 131 |
| abstract_inverted_index.formation | 124 |
| abstract_inverted_index.hydrogels | 9, 51, 62 |
| abstract_inverted_index.material, | 41 |
| abstract_inverted_index.mechanism | 38, 100 |
| abstract_inverted_index.molecular | 77 |
| abstract_inverted_index.potential | 15 |
| abstract_inverted_index.acid-based | 8, 50, 92 |
| abstract_inverted_index.approaches | 89 |
| abstract_inverted_index.hydrogels, | 6 |
| abstract_inverted_index.materials. | 137 |
| abstract_inverted_index.particular | 12 |
| abstract_inverted_index.simulation | 80, 113 |
| abstract_inverted_index.structures | 132 |
| abstract_inverted_index.techniques | 74 |
| abstract_inverted_index.demonstrate | 82, 122 |
| abstract_inverted_index.engineering | 20, 173 |
| abstract_inverted_index.hydrophobic | 127, 160 |
| abstract_inverted_index.particular. | 64 |
| abstract_inverted_index.performance | 28 |
| abstract_inverted_index.applications | 21 |
| abstract_inverted_index.environments | 145 |
| abstract_inverted_index.experimental | 72, 108 |
| abstract_inverted_index.applicability | 86 |
| abstract_inverted_index.applications. | 174 |
| abstract_inverted_index.encapsulation | 156 |
| abstract_inverted_index.nanostructure | 34 |
| abstract_inverted_index.self-assembly | 37, 99 |
| abstract_inverted_index.cytidine-based | 148 |
| abstract_inverted_index.cytosine-based | 61 |
| abstract_inverted_index.supramolecular | 5, 104 |
| abstract_inverted_index.complementarity | 84 |
| abstract_inverted_index.well-understood | 47 |
| abstract_inverted_index.characterization | 73, 139 |
| abstract_inverted_index.water-containing | 136 |
| abstract_inverted_index.biocompatibility. | 26 |
| abstract_inverted_index.biopharmaceuticals | 163 |
| abstract_inverted_index.N<sup>4</sup>-octanoyl-2'-deoxycytidine. | 106 |
| cited_by_percentile_year.max | 99 |
| cited_by_percentile_year.min | 96 |
| corresponding_author_ids | https://openalex.org/A5019353473, https://openalex.org/A5066593009 |
| countries_distinct_count | 3 |
| institutions_distinct_count | 8 |
| corresponding_institution_ids | https://openalex.org/I142263535 |
| sustainable_development_goals[0].id | https://metadata.un.org/sdg/6 |
| sustainable_development_goals[0].score | 0.6000000238418579 |
| sustainable_development_goals[0].display_name | Clean water and sanitation |
| citation_normalized_percentile.value | 0.91027151 |
| citation_normalized_percentile.is_in_top_1_percent | False |
| citation_normalized_percentile.is_in_top_10_percent | True |