Synthesis, characterization, preliminary molecular docking, pharmacological activity, and ADME studies of some new pyrazoline derivatives as anti-breast cancer agents

Abstract

This work studied the anti-breast cancer activities of pyrazoline-containing benzenesulfonamides (6–10) in vitro and silico. The GOLD suite performed molecular docking on the target human estrogen receptor and the PARPA1 antagonist crystal structure, yielding comparable results using tamoxifen as a reference drug. Researchers tested these compounds (6–10) on two types of breast cancer cells (MCF-7 and MDA-MB-468) in the lab and found an antiproliferative activity that depended on the dose. Compounds 9 demonstrated a high docking score on PARP1 antagonist crystal structure in triple-negative breast cancer with a PLP fitness score of 93.24 and potential antiproliferative activity with an IC50 of 2.79 µM on the MDA-MB-468 cell line. In contrast, compounds 8 and 10 showed promising activity on the MCF-7 cancer cell line with IC50s of 7.4 and 17.96, respectively.