ESTUDO COMPUTACIONAL DE 1H-IMIDAZOL-2-IL-PIRIMIDINA-4,6-DIAMINAS PARA A IDENTIFICAÇÃO DE POTENCIAIS PRECURSORES DE NOVOS AGENTES ANTIMALÁRICOS

The aim of this study was develop in silico studies with a data set of 1 H -imidazol-2-yl-pyrimidine-4,6-diamines derivatives described as antimalarial agents with the intention of obtain data and tools useful in the development of new drugs of this class. A QSAR model was developed using topological, geometrical and electronic molecular descriptors with aid of the OPS/PLS approach. The data set was also used for pharmacophoric modeling, that was used in the ZINC database for found compounds that show good fit with the model. Due to the similarity between the four selected hits in the virtual ...