PIM-1 is a serine-threonine kinase which is mainly expressed in tissues such as Thymus, spleen, bone marrow, and liver. This protein takes a role in many stages of the cell cycle, including the regulation of cell cycle progression and apoptosis. According to many studies, overexpression of PIM kinases happens in various types of human tumors; such as lymphomas, prostate cancer, and oral cancer. As a result, the design of drugs to inhibit PIM-1 in cancerous cells has attracted many attentions in recent years. This study aimed to design the alternative inhibitors for PIM-1 kinase, which are based on carbohydrates and amino acids and are expected to be non-toxic and to have the same chemotherapeutic effects as the traditional agents. The combinatorial use of quantum mechanics studies and molecular dynamic simulation (MD) has enabled us to precisely predict the mechanism of the inhibition of PIM-1 kinase by the novel designed drugs and to compare them with the recently synthesized chemotherapeutic drugs; such as DBC.