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The research interests of the CCG group lie at the interface between Chemistry and Biology, by means of molecular modeling and computational chemistry applied to the understanding of ligand-receptor interactions and molecular recognition processes relevant for drug design. We combine these investigations with structural studies, synthesis of compounds and biological studies in close collaboration with international groups, within a multidisciplinary and integrative approach.
Our work is focused in two main research lines:
Molecular recognition and Immunity: Toll-like Receptors. The identification of the pathogen-associated molecular recognition patterns (PAMPs) recognition receptors for innate immunity, most notably the Toll-like receptors (TLRs), has sparked great interest in therapeutic manipulation of the innate immune system. We apply computational methodologies, such as MD simulations and protein-protein docking, to the study of the molecular mechanisms involved in the TLRs functionality, and the recognition by PAMPs, such as natural lipopolisaccharides and lipopeptides. We also make use of ligand-protein docking and virtual screening as a source of new compounds able to modulate the TLRs behaviour with possible therapeutic applications in infection, inflammation, cancer, and neurodegenerative diseases, among others. (Figure 1).
Understanding glycan-lectin recognition: binding properties of glycomimetics on human galectins. Human galectins are biomedically relevant lectins which can act as a proinflammatory and protumoral effectors, with obvious potential for therapeutical exploitation. In this context, our work is focused on the elucidation of the mechanisms that govern natural and synthetic oligosaccharides recognition by different galectins. Combination of docking, MD simulations and virtual screening techniques are exploited to understand how the bioinformation contained in glycans is transferred to biological/pathological processes via lectins.