Introduction: ABL-1 is a protein in humans that is encoded by the ABL1 gene, which is located on chromosome 9. The gene found in mammals is called "c-Abl" and the gene in viruses is named "v-Abl". This proto-oncogene encodes a nuclear and cytoplasmic protein that is involved in cell division, differentiation, and binding. Mutations in this gene are associated with the development of chronic bone marrow leukemia (CML). Imatinib C29H31N7O1, also known as Geevec. It is used to treat cancers such as leukemia (cmL), acute lymphoma leukemia. It acts through the skill of bcr-Abl kinase serosinase, which reduces cell growth or apoptosis in some types of cancer cells. It works by blocking the function of an abnormal protein that signals cancer cells to multiply; this helps stop the cancer cells from spreading. In this study, we investigated the effect of imatenib on HNF4α protein by molecular docking method.
Methods: In this descriptive-analytical project, we used Chimera، PyRx software in order to analyze protein structure. Protein chains were examined using Chimera software. The most suitable chain was c chain, which had more amino acids than other chains, and the largest protein chain was Abl-1 Through this software, water molecules and all we removed the solvents from this chain and hydrogen ions and charge bar were added to the chain and finally saved in pdb format In the next step, we downloaded the structure of imatinib from PubChem site in SDF format. To perform the docking process, PyRx software was used.
Results: After docking with Pyrex software, 10 models were suggested, the first three models being the best docking modes, the results of which were obtained in the table below:
According to docking results, we observed that imatinib with appropriate negative binding energy could be a suitable drug for binding to Abl-1 protein (-9 Kcal/mol).
Conclusion: Based on the results obtained This imatinib drug is effective on the ABL1 gene