Molecular Docking Studies for Design, Synthesis and Characterization of New Imatinib Analogues

Abstract

Background: In silico drug design conducts a process for making conformations and directions of multiple ligands and chooses the best ones, then being selected. In silico studies are used to examine and model molecular interactions between target macromolecules and ligand. Tyrosine kinase is considered a potential target to design inhibitors. Tyrosine kinase inhibitor like imatinib this drug has succeeded to pass through clinical studies in an attempt to cure the cancer, which is considered as the second leading cause of deaths in the world. In this work, the GOLD program was employed to predict the bindings and thus the inhibitory activity toward the tyrosine kinase. Methodology: After the design and docking processes, the chemical synthesis of three imatinib analogues was achieved. Results: the percent of yield of the chemical synthesis was (81-85%). The synthesized compounds were well characterized using FTIR, NMR, DSC, and CHN elemental analyser. The present purity was within the globally accepted value of less than 0.4% with the employment of CHN combustion.