9Th Brazilian Symposium on Medicinal Chemistry

The search for efficient methodologies with the aim of furthering more complex and bioactive molecules is an ongoing need. In this way, the present study aimed at the synthesis and characterization of different hexahydroimidazo[1,2-α] pyridines derivatives1,2 employing as catalyst the artificial enzyme named PEI.LI3 and MeOH as the solvent. The methodology was based on a four-component reaction, enabling the synthesis of 16 functionalized compounds with yields ranging from 9% to 93%. These derivatives had their biological activities evaluated in both the MIC and MBC assays against the bacterium Staphylococcus aureus and Escherichia coli. Density Functional Theory (DFT)4 method at M062X/6–311++G(d,p) level of calculation was employed to depict a set of molecular properties of all studied compounds. The Principal Component Analysis (PCA)5 of the molecular descriptors discriminated the synthesized compounds into “active” or “inactive” against Staphylococcus aureus by using geometric and electronic descriptors.