Özet:

Midostaurin (C35H30N4O4) is a multi-target kinase inhibitor used to treat some types of acute myeloid leukemia in combination with other chemotherapy agents. Firstly, the structural preferences of the Midostaurin were evaluated due to the importance to determine the most stable conformer of a bioactive molecule to elucidate its bioactivity. The conformational analysis of the Midostaurin molecule was performed using the PM3, a semi-experimental method. The three most stable conformers and their relative energies were determined. The Epidermal Growth Factor receptor (EGFR) is an integral membrane protein, and its over-expression is associated with the development of a wide variety of tumors. For this reason, EGFR inhibitors can act as anticancer drugs as preventing the growth of EGFR-expressing tumors and increasing the survival rates of patients. On the other hand, DNA is an important target for anticancer drugs. To elucidate the anticancer properties of Midostaurin, the molecular docking simulations were performed against EGFR and DNA targets. The binding modes and binding affinities of the ligand-target receptor complexes were determined. Midostaurin showed strong binding affinity to DNA (G = -8.6 kcal/mol) and EGFR (G = - 9.6 kcal/mol). The results revealed the significant anti-tumor effect of Midostaurin.

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