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Biocompatible pH-Degradable Functional Capsules Based on Melamine Cyanurate Self-Assembly.

Nfayem Imoro¹, Vladimir V Shilovskikh¹, Pavel V Nesterov¹

¹ITMO University, Lomonosova str. 9, St. Petersburg 191002, Russian Federation.

|July 19, 2021

Summary

This study reveals how sodium fluorescein dye influences the self-assembly of melamine cyanurate structures. The dye impacts early-stage assembly and dye release, enabling applications in bacterial staining and supramolecular capsules.

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Area of Science:

Materials Science
Supramolecular Chemistry
Chemical Biology

Background:

Adaptive self-regulating materials are a key trend in modern science.
Supramolecular assemblies offer pH-controlled functionality for chemical and biochemical applications.
Factors like active species can tune assembly for enhanced functionality and encapsulation.

Purpose of the Study:

To investigate the effect of sodium fluorescein (FL) dye on melamine cyanurate (M-CA) self-assembly.
To understand how FL influences nucleation and early-stage assembly.
To explore the pH-dependent disassembly and dye release mechanisms.

Main Methods:

Density Functional Theory (DFT) calculations.
Molecular Dynamics (MD) simulations.
Investigation of dye-induced changes in self-assembly kinetics and structure.

Main Results:

Sodium fluorescein significantly affects early-stage M-CA self-assembly, including dimer, trimer, and tetramer formation.
The dye influences nucleation control during the assembly process.
Supramolecular structures disassemble at both high and low pH, releasing the encapsulated dye.

Conclusions:

The FL-M-CA system demonstrates tunable self-assembly and pH-responsive dye release.
Potential applications include prolonged bacterial staining.
Development of supramolecular capsules for systems chemistry is feasible.