X-ray diffraction as a tool in potential drug development

Abstract

The present project aims the study of intermolecular interactions in transition metal complexes with organic ligands, with the objective of establishing the mechanism of action of these compounds as potential anticancer drugs, antituberculosis, antichagasic or antimalarial drugs. These studies consist of several steps that include the synthesis of the compounds, their spectroscopic characterizations (Raman, infrared, UV and occasionally EPR), the determination of their biological activities at specific targets, their crystallization to allow the determination of three-dimensional geometry by single crystal x-ray diffraction and fundamentally perform their structural determination. This last stage is fundamental to the understanding of the intermolecular interactions among the species and assumes a character of paramount importance. Therefore, it is necessary to acquire a single crystal X-ray diffractometer to be use as a tool for the structural determination of the compounds to be obtained by the team of researchers (physicists, chemists and biologists) that form the group involved in the project. In this way, the main investment of the project is the acquisition of a last generation single crystal X-ray diffractometer. This equipment is intended to replace the former Enraf-Nonius diffractometer acquired in the thematic project process n. 98/12151-1 in 1998 (coordinated by the same researcher of the present request), which reached the limit of its useful life, not before allowing more than 300 published works in magazines with excellent impact parameters. The original CCD detector is currently out of line and last year we had to replace it with a used one kindly provided, at no cost, by Enraf-Nonius (currently absorbed by Bruker) and whose efficiency has already shown signs of irreversible obsolescence. Moreover, its outdated technology does not allow measurements with the precision and speed of the most modern equipment, which are fundamental to conducting competitive research in the modern world. (AU)