Molecular docking study of anti-breast cancer drugs and Tyrosine kinase receptors with focus on reducing hair loss

Tyrosine kinase inhibitors are one of the most effective treatments for breast cancer. Chemotherapy-induced alopecia is a common and unavoidable side effect of breast cancer protocols. The unpleasantness of this condition causes impairment in quality of life, with a lot of psychological burdens and negative impact on self-image as some patients refuse chemotherapy. This study evaluated interactions between tyrosine kinase receptors, anti-breast cancer compounds, and hair follicles. The end goal is to identify drugs with lesser hair loss side effects. Docking was performed between ligands of ۵۲ drugs (FDA-approved) against ۸۰ tyrosine kinase receptors. Auto Dock Vina and Auto Dock tools were utilized for docking. After analyzing results of molecular docking, we selected ۱۰ compounds. After docking between the selected compounds against ۴۸ follicular targets, results were evaluated with Ligplot++ and Discovery Studio software. Fostamatinib and Regorafenib were selected with promising high binding energies against all ۸۰ tyrosine kinase proteins and low binding energy against ۴۸ hair follicle targets. Analysis of the results showed that reduction of Hydrogen bonds leads to minimum energy of drugs and reduces hair loss. It seems that the design and optimization of these two compounds could lead to discovery of a new generation of breast cancer drugs with reduced hair loss in the future.

کلیدواژه ها:

Drug design ، Hair Follicle ، Cancer ، Molecular modelling