Mapeamento vetorial de interações eletrostáticas para biomoléculas
Sacco, Antonio César Silva
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Non-covalent interactions involving aromatic rings pi, systems play an important role in a wide range of complexes. Their understanding is essential for drug design since most of the crystal structures of complexes of proteins with small molecules reveal the existence of these interactions involving the side chains of aromatic amino acids in the receptor and / or aromatic rings and hetero-aromatic ligands acting as acceptors or donors. The analysis of the structural parameters involved in pi interactions begins with the determination and mapping of the geometrical centers (centroid) of the aromatic groups followed by the calculation of distances, angles and dihedral angles to atoms and / or other pi systems, within pre-established limits. This is combined with a visual analysis of the results in graphical displays. In this way it is possible to determine the variables needed to create a mathematical model for mapping the possible pi-interactions and to create a tool to locate them. This will assist in identifying possible binding sites of the drugs or other ligands and to create "graph sets" to compare two functionally similar but different macromolecules. As a result, we have a software that will automate the job of identifying PI- interactions, reducing search time and providing the researcher to increase their productivity.