Evaluation and comparison of Tamoxifen, Fostamatinib and Regorafenib inhibitors on tyrosine kinase receptors using molecular modeling

Today, there are several treatments available for breast cancer. The current treatments including tyrosine kinase inhibitors and estrogen receptor positive drugs. In this study, we evaluated interactions between Fostamatinib and Regorafenib compounds as tyrosine kinase inhibitors and Tamoxifen as aromatize inhibitor and compared to identified effective interactions. Docking was performed between these compounds against ۴۸ hair follicles targets and ۸۰ tyrosine kinase receptors using Auto Dock Vina, Ligplot++ and discovery studio software. Analysis of the results showed that no hydrogen bond was observed in the interaction between Tamoxifen and tyrosine kinase receptors. However, adjacent amino acids have established bonds, like π-alkyl, Pi-Pi T-Shaped, Pi-Cation, and carbon-hydrogen. In interaction between Tamoxifen and hair follicle targets only π-alkyl bond was observed. The interaction between Fostamatinib and Regorafenib, with tyrosine kinase receptors and hair follicle targets Hydrogen and hydrophobic bonds were observed. It seems that the drug forming is as important as the linkage limits in the drug activity and should be considered in the breast cancer drug design.

کلیدواژه ها:

Drug design ، aromatize ، hair follicles ، cancer