The use of metal-containing complexes in catalysis and drug design has become a promising field due to their diverse applications in industry and medicine. This thesis explores the properties and applications of several complexes across three projects, ranging from relatively small supramolecular systems to large biomolecular targets. In the first project, a gallium-based tetrahedral metallocage was studied as a catalyst for the Prins cyclization reaction. The reaction mechanism was detailed, including Gibbs energies for encapsulation, protonation, and conformational changes in the host-guest system. Contrary to initial expectations, the metallocage did not promote a preorganized conformation of the ligand. Instead, its catalytic activity was attributed to the acidic microenvironment within the cavity. The second project examined the interaction of a copper-based anticancer drug to bloodstream carrier proteins. EPR and Molecular Docking simulations revealed generic trapping pockets rather than specific coordination sites in Myoglobin and Albumin, suggesting broader transport capabilities. The final project explores the inhibition of cathepsin enzymes using palladium-based compounds, targeting key proteases involved in tropical parasitic diseases such as schistosomiasis and leishmaniasis. Direct coordination with catalytic residues indicated competitive inhibition, revealing great potential for future drug enhancement. Collectivelly, these findings emphasize the importance of computational approaches in providing valuable insights alongside experimental investigations, advancing the understanding of metal complex reactivity and supporting the development of new catalysts and therapeutic agents.
From supramolecular catalysts to protein-metal interactions: a computational study of metal-containing complexes
Zapirain Gysling, I. (Author). 25 Feb 2025
Student thesis: Doctoral thesis
Student thesis: Doctoral thesis