In Silico study and design of some new potent threonine tyrosine kinase inhibitors using molecular docking simulation

Abstract

ABSTRACT Threonine tyrosine kinase (TTK) is one of the most important members of kinase enzymes and has a major role in the phosphorylation of threonine and tyrosine amino acids in proteins. TTK can cause some important diseases, such as Alzheimer, cancers and cardio diseases. Nowadays, In Silico study and evaluation are applied through virtual screening tools, such as molecular docking simulations and predictions of ADMET-related properties to investigate new potent inhibitors of this target protein. The molecular docking simulation is performed to achieve the best binding affinity and docking scores. This is done by comparison between the standard inhibitor and high-scoring selected ligands. After evaluation of Molecular docking results and ADMET related properties, N-(cyclopropylmethyl)-5-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-amine (L5 table 1), 3-[4-[1-(cyclopropylamino)ethenyl]phenyl]-N-(2-methylpropyl)imidazo[1,2-a]pyrazin-8-amine (L2 table 1), (Z)-1-[(E)-[(Z)-1-[7-(aminomethyl)-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]but-2-enylidene]amino]-N-(cyclopropylmethyl)prop-1-en-1-amine were indicated as new TTK potent inhibitors.