Abstarct: The pim-1 kinase enzyme plays an important role in the cell cycle‌s apoptosis and mextabolism of the body and is associated with the development of cancer, mextastasis, and drug insistence. For this reason, pim-1 kinase is specific goal, in the cancer ‌study. Understanding the interaction of a pim-1 kinase enzyme with inhibitors is essential for the creation and development of future pharmaceutical agents. Mechanism of coupling these inhibitors to the protein is not specified via experimental tests, Therefore computer simulations can be used to demonstrate interactions. In the first part of this thesis, the interaction of 5C1Q protein derivatives with sixteen Pyridotonicotriazolopyrimidine (PTZL) was investigated by molecular docking. The results showed that these derivatives bind to 5C1Q protein with high coupling energy and high inhibitory power. Comparison of free energies yielded important results regarding the relationship between the structure and function. In total, it was specified that¬ drug 8-Bromo-2-(4-bromophenyl)-7,9-dimethyl-2,3-dihydropyrido[3’,2’:4’,5’]theino[3،2-d]pyrimidin-4(1H)-one, due to the more negative free energy and the highest number of hydrogen bonds enhance the more binding strength with the active site of the 5C1Q protein, and can be used for more theoretical experimental studies. In the second part of the thesis, 2054 derivative of PTZL were investigated using virtual screening method and three drugs with highest binding energy were used as the drug candidates for inhibiting of 5C1Q protein, molecular dynamics simulation was used for studing of interaction of these drugs with protein.The results indicates that a hydrogen bond is formed between ILE153 and protein active site for drug 8-Bromo-2-(4-chlorophenyl)-7,9-dimethyl-2,3-dihydropyrido[3’,2’:4,5]thieno[3,2- ]pyrimidin-4(1H)-one in comparison to drug 2-(4-(Benzyloxyl)-8-Bromo-7,9-dimethyl-2,3-dihydropyrido[3’,2’:4’,5]thieno[3,2-d]pyrimidin-4(1H)-one and 8-Bromo-2-(4-bromophenyl)-7,9-dimethyl-2,3-dihydropyrido[3’,2’:4’,5’]theino[3،2-d]pyrimidin-4(1H)-one. The free energies of three selected drugs were derived using MMGBSA method. Results shows that contribution of polar solvation energy term is lower than van der waals energy term.