UNIPR

In collaboration with Prof. Alessia Bacchi of the Department of Chemistry at the University of Parma (http://www2.unipr.it/~bacchi/uno-eng.htm ) we are working on the optimization of the molecular and crystalline forms of drugs and pesticides in relation to their activities, bioavailability, and production of polymorphs, solvates and co-crystals with low environmental impact methods.

Crystalline materials are prevalent in many industries, including pharmaceuticals, agrochemicals, pigments, dyes, explosives, and specialty chemicals. Polymorphs may differ in key properties such as shelf-life, bioavailability, solubility, morphology, vapor pressure, density, color, and shock sensitivity. It is therefore important to know how many polymorphs are possible as well as how their properties might differ when working in the solid state. The most common method for determining a crystal structure is to grow quality crystals for single crystal X-ray diffraction. Growing single crystals of appropriate size, however, is often difficult or even impossible. Furthermore, one cannot be certain that all possible polymorphs have been discovered experimentally.

Thus, computational methods that help predict potential stable and metastable crystal packing arrangements from the knowledge of just the contents of the asymmetric unit or computational tools able to simulate Solid State NMR spectra of different polymorphs and to resolve NMR crystallography experiments are currently being developed and employed in our research group