N-(5-Morpholino-2-arylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)carboxamides as Potential Fer/FerT Kinase Inhibitors. Homology Modeling, Molecular Docking Studies and In Silico ADMET Profiling

Abstract

This study has comparatively evaluated the degree of affinity of N-(5-morpholino-2-arylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)carboxamides 2a-f and 6-(4-isopropylphenyl)-2-(4-((4-methylpiperazin-1-yl)methyl)piperidin-1-yl)imidazo[2,1-b][1,3,4]thiadiazole (E260) to Fer kinase using molecular modeling methods. The Fer kinase model has been generated by homology modeling. It has been shown that compounds 2a-f predominantly form stronger complexes with this enzyme than the reference drug E260. In silico ADMET prediction of the properties of compounds 2a-f and E260 has been carried out. Comparative analysis of the obtained results has shown that compounds 2a-f are not inferior to the reference drug - E260 and even surpass it in most parameters. All examined compounds 2a-f have shown good results under in silico experimental conditions and can be recommended for further study on tumor cell cultures.