SWAXS-Guided Atomistic Modeling of Natural G-Quadruplex Hydrogels: Linking Structure-Property Relationships to
Yu-Sheng Yen1, Kuan-Hsuan Su2, Chia-Wei Zhang1
1Department of Applied Chemistry and Institute of Molecular Science, National Yang-Ming Chiao-Tung University, Hsinchu 300093, Taiwan.
This study introduces a novel G-quadruplex hydrogel using natural compounds 5'-guanosine monophosphate (GMP) and phytic acid (PA). The research clarifies its structure, linking molecular architecture to controlled drug release for advanced applications.
Area of Science:
- Biomaterials Science
- Supramolecular Chemistry
- Drug Delivery Systems
Background:
- Supramolecular hydrogels from drugs and low-molecular-weight gelators (LMWGs) offer controlled release but their in situ fibrillar architecture is hard to study.
- Natural components are increasingly used in hydrogel development for improved properties and therapeutic benefits.
Purpose of the Study:
- To develop and characterize a fully natural G-quadruplex hydrogel using 5 -guanosine monophosphate (GMP) and phytic acid (PA).
- To elucidate the relationship between the hydrogel's molecular architecture, mechanical properties, and drug release kinetics.
- To establish a framework for designing bioactive G-quadruplex hydrogels for drug delivery.
Main Methods:
- Coassembly of 5 -guanosine monophosphate (GMP) and phytic acid (PA) to form hydrogels.
- Systematic modulation of the GMP/PA ratio to study gel formation and properties.
- Small- and wide-angle X-ray scattering (SWAXS) and CRYSOL-assisted atomistic modeling to resolve fibrillar architecture.
- Molecular dynamics simulations to confirm PA-mediated stabilization.
- Kinetic analysis of scaffold degradation and drug release.
Main Results:
- A natural G-quadruplex hydrogel was successfully formed by coassembling GMP and PA, with PA acting as both cross-linker and therapeutic agent.
- The GMP/PA ratio critically influenced gel formation, mechanical strength, and pH-dependent interactions.
- SWAXS and modeling revealed hierarchical organization of GMP fibrils, with PA promoting clustering and bundling via electrostatic interactions.
- Molecular dynamics confirmed PA stabilizes G-quadruplex assemblies in hydrated conditions.
- Hydrogel densification slowed degradation and enabled sustained PA release, with kinetics dependent on structural order.
Conclusions:
- A direct correlation exists between the molecular architecture, mechanical strength, and release dynamics of GMP-PA hydrogels.
- This study provides a structural understanding for designing bioactive, G-quadruplex-based hydrogels for advanced drug delivery.
- The findings highlight the potential of natural components in creating functional supramolecular hydrogels.
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