چکیده

Cancer is the most important cause of death. Tinib drugs interfere with the growth and spread of cancer cells in the body. Using computer-aided drug design, we can study and predict the binding of different compounds to the target, and we can study new compounds by connecting different parts or growing a primary molecule.Drug design is the design of a molecule that can purposefully activate or inactivate a protein or any metabolic pathway. A drug is any foreign compound that, when ingested, can alter metabolic pathways and can also improve or even harm human health. The drug is designed in the first stage by specialized software and the effectiveness of the drug and its amount, side effects, drug toxicity are measured during this stage Among the recently used cancers of the Tinib family, 22 drugs were selected to study and select the best drug in terms of lower toxicity and better energy. These drugs are tyrosine kinase inhibitors. New drug targets have been discovered, and personal therapies can be used to identify each individual s tumorigenic characteristics. The desired compounds were fabricated and optimized using hyperchem program and structural studies were performed by quasi-experimental method. A docking study was performed on all compounds using the AutoDock program. Docking studies are downloaded from biological screening results by predicting possible binding interactions using the protein database. We investigated the binding energy and binding behavior of tyrosine kinases with protein (PDB = 2HYY). A docking study was performed to place a compound or ligand at the active site of the drug to determine possible binding states. The relationship between structure and activity in the drugs was investigated and it was found that the IC50 parameter is related to the molecular properties as follows :IC50= -2.893 (porlizabilty)-1.613 volume +0.335 morsesignal

کليدواژه ها

Imatinib, Docking, Drug design, Toxicity, Tyrosine kinase inhibitor, Anticancer

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زهره غیاثی , 1400 , ارزیابی و طراحی داروهای ضد سرطان از خانواده tinib با استفاده از مطالعات docking و QSAR , نخستین همایش بین المللی و سومین همایش ملی ریاضیات زیستی