COMPUTACIONAL STUDY OF 1H-IMIDAZOL-2-YL-PYRIMIDINE-4,6-DIAMINES FOR IDENTIFICATION OF POTENTIAL PARENT COMPOUNDS OF NEW ANTIMALARIAL AGENTS

Química Nova

Melo, Eduardo Borges de¹  Universidade Estadual do Oeste do Paraná, Cascavel, Brazil¹  Birck, Marina Gabriela¹  Campos, Luana Janaína¹ 

关键词:  structure-activity relationships;    OPS;    molecular modeling;    malaria;    drug design;   

DOI  :  10.5935/0100-4042.20160065

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 摘 要 】

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 screening with the data set, the obtained equation was used for predict the potential antimalarial activity. All hits were within the applicablity domain of the QSAR model, and showed adquates Monge's leadlikeness score and predicted safety profiles.

【 授权许可】

Unknown