| Summary: | One of the main aspect of this thesis is to produce and offer to the scientific community mechanistic details on the interaction between small molecules and biosubstrates for complex selected systems of high biomedical interest. For every system, we highlight and discuss the critical aspects for correctly designing the experiments and treating the data. The binding of small molecules to biosubstrates deserves interest from two apparently opposite point of views. On one side, the development of new efficient anticancer agents. On the other hand, the analysis of the effects of possible tumour-genic species. For the first aspect, although the many studies involved, there are still many unsolved problems mainly related to drug resistance and detrimental effects on the patients. Concerning the second aspect, and in the context of our participation to National Antarctic Research Program (PNRA), our attention has been focused on Persistent Organic Pollutants (POPs), which were demonstrated to enhance tumour morbidity. On the whole, we provided detailed discussions on the binding modes of the selected systems, by employing a combination of experimental and computational techniques.
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