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Silk-based microparticles for the adsorption of methylene blue: formulations, characterization, adsorption study, in silico molecular docking, and molecular dynamics simulation

Summary

This research demonstrates that microparticles made from silk fibroin, a protein derived from silkworm cocoons, are exceptionally effective at removing methylene blue dye from water. The silk-based particles work about 32 times better than other forms of silk and can absorb large amounts of the toxic dye. Scientists used computer simulations to understand exactly how the silk protein attracts and binds the dye molecules, providing insights for creating even better eco-friendly water treatment materials.

Background

Methylene blue (MB) is a toxic organic dye causing environmental and health concerns through water contamination and bioaccumulation. Although silk-derived biomaterials are sustainable and biocompatible, their application for pollutant dye adsorption remains largely unexplored. This study investigates silk fibroin-based microparticles (FNP) as a novel adsorbent material for MB removal.

Objective

To fabricate and characterize silk fibroin microparticles (FNP) for methylene blue adsorption and compare their performance with raw silk cocoon pieces (SC) and sericin-degummed silk fibers (SD). The study aims to elucidate the molecular mechanisms of fibroin-MB interactions through molecular docking and dynamics simulations.

Results

FNP achieved superior adsorption capacity of 122.98 mg/g, approximately 32-fold higher than SC and SD (3.8 mg/g). FNP exhibited uniform spherical morphology (2.45 μm), moderate surface area (21.894 m²/g), mesoporous-to-macroporous structure, and pH pzc of 6.7. Adsorption data fitted the Dubinin-Radushkevich isotherm indicating chemisorption. Molecular docking revealed specific interactions at Lys62 (hydrogen bonding, -0.2 kcal/mol) and Glu94 (ionic bonding, -1.9 kcal/mol), confirmed by molecular dynamics simulations demonstrating aqueous stability.

Conclusion

FNP represents a high-performance, eco-friendly adsorbent for MB removal with superior efficiency compared to other silk-based forms. The study provides mechanistic insights at the molecular level through integrated computational and experimental approaches. These findings establish a scientific foundation for rational design of protein-based adsorbents in environmental remediation technologies.
  • Published in:RSC Advances,
  • Study Type:Experimental Research,
  • Source: PMID: 40309125, DOI: 10.1039/d5ra02266e
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