فهرست نشریات علمی دسترسی آزاد ایران

Cancer is a life-threatening ailment characterized by the uncontrolled proliferation of cells. Because cancer is not just a disease, it is unlikely that there will ever be a single cure for it. Therefore, the need for drugs to combat this disease has increased. Worldwide efforts from scientists are underway to determine the causes of cancer and reduce mortality rates. Tyrosine kinase inhibitors (TKIs) are widely used in tumor treatment. The screened compounds were followed for SP docking, XP docking, MM-GBSA analysis, induced-fit (IFD) docking, and MD simulation. The absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties of all compounds were analyzed, and a final selection was made based on the Lipinski rule of five. The ligand Imatinib revealed the highest docking score of -12.560 kcal/mol. To further validate the interactions of top-scored receptors and ligands, a molecular dynamics study of 10 ns was carried out. This indicated that the protein-ligand complex was stable throughout the simulation period, and minimal backbone fluctuations ensued in the system. Post-MM-GBSA analysis of molecular dynamics data showed a free binding energy of -68.392 kcal/mol. The MD simulation studies confirmed the stability of the protein-ligand complex. In this study, it was concluded that the imatinib drug is known as the best cancer drug among other drugs and can be used for further studies and more calculations. This molecule may emerge as a promising ligand against cancer and thus needs further detailed investigations.