engleski

Chemical fate of pharmaceuticals and design of organometallic nucleobases – two different probes for computational methods

Given the environmental importance of the occurrence of pharmaceuticals in (waste)waters, it is necessary to fully describe their chemical fate in the aquatic medium. Of special significance are reactions between pharmaceuticals and chlorinating species, which are frequently used for wastewater/drinking water treatment. Modern computational techniques may be used to consider all possible transformations, induced by chlorinating species, and locate degradation products related to ecotoxicological profile of the original drugs. Along with analytical methods, quantum-chemical methods represent robust machinery for determining the mechanism of chemical transformations relevant for pharmaceuticals. The use of quantum-chemical methods in the design of structures and synthesis optimization is a novel contribution to the search for biologically active organometallic derivatives of nucleobases (OrDeNs). Despite the importance and number of characterized/described OrDeNs in scientific publications, the quantum-chemical approach to the study of these compounds is missing. A thorough review of the literature, spanning from first preparation of ferrocenyl-adenine in 1980, does not reveal a single example of the use of computational methods in the study of OrDeNs. It is therefore imperative to use various theoretical models to describe the structural and electronic properties OrDeNs. According to recent (and our) experience in the application of theoretical models in the field of bioorganometallic chemistry, density functional theory (DFT) methods are the optimal choice for describing OrDeNs.

pharmaecology, reaction mechanism, ferrocene-nucleobases, DFT

nije evidentirano