Design, Characterization, Initial Molecular Docking, Pharmacological Evaluation, and ADME Profiling of Novel Pyrazoline Derivatives as Potential Anti-Breast Cancer Agents

The present study explored the anti-breast cancer properties of novel pyrazoline-substituted benzenesulfonamides (6–10) through computational and laboratory approaches. Molecular docking analyses using the GOLD suite were performed on the human estrogen receptor and the PARP1 antagonist crystal structure, with tamoxifen serving as the reference compound, yielding comparable binding results. In vitro evaluation on MCF-7 and MDA-MB-468 breast cancer cell lines revealed that these compounds exerted dose-dependent antiproliferative effects. Among them, compound 9 showed the highest docking affinity against the PARP1 antagonist in triple-negative breast cancer, with a PLP fitness score of 93.24, and inhibited MDA-MB-468 cell proliferation with an IC50 of 2.79 µM. Compounds 8 and 10 were particularly effective against MCF-7 cells, exhibiting IC50 values of 7.4 µM and 17.96 µM, respectively, highlighting their potential as targeted anti-breast cancer agents.