Pyrazole derivatives affinity to Estrogen receptor Alpha for breast cancer treatment evaluation using molecular docking

Abstract

After lung cancer, which is the most common cancer overall, breast cancer is the second most common cancer in women. Breast cancer is primarily brought on by 17-estradiol, a key estrogen involved in cell initiation and proliferation and whose effects are controlled by estrogen receptors. The first line of treatment for patients with ER+ breast cancer is endocrine therapy, which comprises the classes of selective estrogen receptor modulators (SERMs), selective estrogen receptor down-regulators (SERDs), aromatase inhibitors (AI), and sulfatase inhibitors. Pyrazole, a useful pharmacophore, exhibits a wide range of biological functions, including anti-cancer activity. In order to boost the number of hits from a high throughput screening, docking research was done on pyrazole derivatives as an estrogen receptor alpha inhibitor. The findings of molecular docking showed that selected Pyrazole derivatives (compound with substituent 4-methyl (2), 4-hydroxy (3), 4-chloro (4), 4-bromo (5), 4-fluoro (6), 4-amino (8), 3-methyl (9), 3-hydroxy (10), 3-chloro (11), 3-bromo (12), and 3-fluoro (13) were found to be potent when compared to standard 4-hydroxy Tamoxifen, well known marketed drug against breast cancer. The lead optimization towards estrogen receptor alpha in this study potentiates the further development of pyrazole derivatives for breast cancer treatment.

URN:NBN:sciencein.jmc.2023.590