ESTUDO COMPUTACIONAL DE 1H-IMIDAZOL-2-IL-PIRIMIDINA-4,6-DIAMINAS PARA A IDENTIFICAÇÃO DE POTENCIAIS PRECURSORES DE NOVOS AGENTES ANTIMALÁRICOS
AUTOR(ES)
Birck, Marina Gabriela, Campos, Luana Janaína, Melo, Eduardo Borges de
FONTE
Quím. Nova
DATA DE PUBLICAÇÃO
2016-06
RESUMO
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.
Documentos Relacionados
- Síntese de diaminas e amino álcoois, potenciais agentes leishmanicidas
- Obtenção de derivados da 5-metiltioadenosina, potenciais agentes antimaláricos
- SÃntese e avaliaÃÃo de atividades Anti-Toxoplama gondii e antimicrobiana de Tiossemicarbazidas, 4-Tiazolidinonas e 1,3,4-TiadiazÃis obidos a partir do Ãster 5-Metil-1H-Imidazol-4-Carboxilato de Etila
- Synthesis of 2-[5-Aryl-3-(E-styr-1-yl)-4,5-Dihydro-1H-pyrazol-1-yl]-4-Phenyl-6-Trifluoromethylpyrimidines
- RECENTES APLICAÇÕES DO ORGANOFOTOCATALISADOR 1,2,3,5-TETRAQUIS(CARBAZOL-9-IL)-4,6-DICIANOBENZENO EM TRANSFORMAÇÕES QUÍMICAS