EVALUATION OF THE INTERACTION BETWEEN SILK FIBROIN AND Cu(II) IONS USING QUANTUM CHEMICAL CALCULATIONS
DOI :
https://doi.org/10.5281/zenodo.17417878Résumé
In this study, the interaction between silk fibroin and Cu(II) ions was investigated using quantum chemical calculations. The main objective was to determine the mechanism of coordination bond formation between silk fibroin and Cu(II) ions and to analyse the structural and energetic properties of the resulting complex. Calculations were performed using molecular docking and the semi-empirical PM3 (Parametric Method 3) approach. The obtained results revealed that the interaction between Cu(II) ions and silk fibroin occurs through specific amino acid residues. These findings demonstrate the stability of the Cu–fibroin complex and its potential influence on the electronic density distribution of the protein structure.
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