A novel Ce(III) complex with the triazole ligand 2b, which presents four H-bonded sites with amino acids of the MMP-2 receptor, was synthesized. The experimental IR and Raman spectra of this Ce(III) complex were well-interpreted based on their comparison to the theoretical scaled spectra using the scaling equations determined by two procedures and four density functional theory (DFT) levels. Therefore, the structure predicted for the synthesized Ce(III) complex was clearly characterized and confirmed.
View Article and Find Full Text PDFThe rational design of novel bioactive molecules is a critical but challenging task in drug discovery [...
View Article and Find Full Text PDFSupramolecular medicine refers to the formulation of therapeutic and diagnostic agents through supramolecular techniques, amid treating, diagnosing, and preventing disease. Recently, there has been growing interest in developing metal nanoparticles (MNPs)-amyloid hybrid materials, which have the potential to revolutionize medical applications. Furthermore, the development of MNPs-amyloid hydrogel/scaffold supramolecules represents a promising new direction in amyloid nanotechnology, with potential applications in tissue engineering and biomedicine.
View Article and Find Full Text PDFThe effect of La, Ce, Pr and Nd ions on four Ln(ligand) complexes and at three DFT levels of calculation was analyzed. Four ligands were chosen, three of which were based on the 1,2,3-triazole ring. The DFT methods used were B3LYP, CAM-B3LYP and M06-2X.
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