Trispectroscopy UV-VIS, FT-IR, and GC-MS profiling and anticancer potentials of Senna italica (Mill.) targeted caspase-3: Molecular docking and in vitro insights

Distant metastases account for the majority of breast cancer–related deaths. The median survival time for women with breast cancer (BC) metastasized to the liver is less than three years. In this study, leaves of Senna italica (Mill.) were macerated in 80% ethanol and concentrated using a precision economy incubator. Tri-spectroscopic analytical techniques (UV-VIS, FT-IR, and GC-MS) were employed to characterize the chemical structures of the extracted compounds. Molecular docking, molecular dynamics simulations, and pharmacokinetic analyses were performed to evaluate the binding affinity, stability, and solubility of selected compounds targeting caspase-3. Normal human skin fibroblasts (HSF) and BC cell lines (MCF-7, T47D, MDA-MB-231), along with the liver cancer (LC) cell line (HePG2), were cultured for 24 and 48 hours to assess acute toxicity, antiproliferative effects, and caspase-3 activation by the extracts. Pharmacokinetic profiling of compound CID-624232 (Benzo-furor-pyrimidinylfluoro-phenyl-amine) indicated favourable solubility, stable binding, and strong interactions with the target protein. Antiproliferative assays demonstrated that the extracts exhibited no cytotoxicity toward normal HSF cells, with an IC50 value of 869.6±5.04 µg/mL. In contrast, a significant inhibition of cell proliferation was observed in LC HePG2 cells, with IC50 values of 145.89±2.76 µg/mL and 98.04±2.23 µg/mL after 24 and 48 hours of treatment, respectively, accompanied by increased caspase-3 levels. These findings suggest that benzo-phenyl-amine compounds isolated from S. italica may inhibit the proliferation of breast and liver cancer cells through activation of the pro-apoptotic protein caspase-3.