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

作者：Duy Toàn Phạm, Phuong T. M. Ha, Ngoc Bich Pham, Ngoc Yen Nguyen, Nguyen-Phong Vo, Dang Khoa Dang, Dayong Si, Anh Minh Pham-Phan, Manh Quan Nguyen, Bùi Thị Phương Thuý · 发表于：RSC Advances · 年份：2025 · DOI：10.1039/d5ra02266e · 被引用次数：12 · 研究领域：Silk-based biomaterials and applications、Nonlinear Optical Materials Studies、Supramolecular Self-Assembly in Materials

). Additionally, molecular dynamics simulations in water confirmed the docking results and demonstrated the aqueous stability of the fibroin-MB complex. Conclusively, this work not only establishes FNP as a high-performance, eco-friendly adsorbent for MB removal, but also provides mechanistic insights at the molecular level, offering a scientific foundation for the rational design of protein-based adsorbents in future environmental technologies.