Insights into the Mechanism Underpinning Composite Molecular Docking During the Self-Assembly of Fucoidan Biopolymers with Peptide Nanofibrils
| dc.contributor.author | Li, Rui | |
| dc.contributor.author | Tai, Min-Rui | |
| dc.contributor.author | Su, Xian-Ni | |
| dc.contributor.author | E.T.A.L.. | |
| dc.date.accessioned | 2025-07-03T13:22:16Z | |
| dc.date.available | 2025-07-03T13:22:16Z | |
| dc.date.issued | 2025-04 | |
| dc.description | Molecular hydrogels are highly versatile materials with a diverse range of applications [1]. They are made from three-dimensional polymer networks that are cross-linked by covalent (chemical) or non-covalent (physical) interactions, absorbing and retaining large amounts of water and resisting dissolution. | |
| dc.description.abstract | Composite hydrogels with improved mechanical and chemical properties can be formed by non-covalently decorating the nanofibrillar structures formed by the self-assembly of peptides with fucoidan. Nevertheless, the precise interactions, and the electrochemical and thermodynamic stability of these composite materials have not been determined. Here, we present a thermodynamic analysis of the interacting forces that drive the formation of a composite fucoidan/9-fluorenylmethoxycarbonyl-phenylalanine-arginine-glycine-aspartic acid-phenylalanine (Fmoc-FRGDF) hydrogel. The results showed that the co-assembly of fucoidan and Fmoc-FRGDF was spontaneous and exothermic. The melting point increased from 87.0 °C to 107.7 °C for Fmoc-FRGDF with 8 mg/mL of added fucoidan. A complex network of hydrogen bonds formed between the molecules of Fmoc-FRGDF, and electrostatic, hydrogen bond, and van der Waals interactions were the main interactions driving the co-assembly of fucoidan and Fmoc-FRGDF. Furthermore, the sulfate group of fucoidan formed a strong salt bridge with the arginine of Fmoc-FRGDF. This study provides useful biomedical engineering design parameters for the inclusion of other highly soluble biopolymers into these types of hydrogel vectors. Keywords: Self-assembling Peptides, Electrostatic Interaction, Hydrogen Bond, Van der Waals, Molecular Docking Simulation | |
| dc.identifier.citation | Li, R., Tai, M. R., Su, X. N., Ji, H. W., Chen, J. P., Liu, X. F., ... & Williams, R. J. (2025). Insights into the Mechanism Underpinning Composite Molecular Docking During the Self-Assembly of Fucoidan Biopolymers with Peptide Nanofibrils. Marine Drugs, 23(4), 169. | |
| dc.identifier.doi | https://doi.org/10.3390/md23040169 | |
| dc.identifier.uri | https://repository.adu.ac.ae/handle/1/7173 | |
| dc.language.iso | en | |
| dc.publisher | M.D.P.I. | |
| dc.title | Insights into the Mechanism Underpinning Composite Molecular Docking During the Self-Assembly of Fucoidan Biopolymers with Peptide Nanofibrils | |
| dc.type | Article |