Amino Acid Profile, in vitro Cytotoxic Activity of Herniaria hemistemon J. Gay Extract and Isolated Chemical Constituents with Reference to Molecular Docking Simulation

Herniaria hemistemon (Caryophyllacae family) is traditionally used to treat a variety of diseases, including hernias, diabetes, ulcers, cancer, and hypertension. This study aimed to investigate the phytochemical constituents and cytotoxic activities of H. hemistemon. Total nitrogen, total proteins, and free and protein amino acids were analyzed. Chromatographic techniques were used to isolate isorhamnetin, isorhamnetin-3-O-rotinoside (narcissin), and isorhamnetin-3-O-(2",6"-di-L rhamnopyranosyl)-D-glucopyranoside, which were then identified using ultraviolet (UV), infrared (IR), proton nuclear magnetic resonance (¹H NMR), and mass spectrometry (MS) methods. In silico molecular docking simulation suggested that the isolated compounds exhibited good binding affinity and could potentially act as VEGFR-2 inhibitors. The ethanol extract of the plant was evaluated for cytotoxic activities against HepG-2, MCF-7, and HCT-116 cancer cell lines, with the extract displaying strong cytotoxic effects against HepG-2 cells (IC₅₀ of 21.7 µg/mL). Overall, the findings indicate the potential of H. hemistemon as a source of bioactive compounds for cancer treatment, particularly for liver carcinoma. Graphical Abstract: (Figure presented.)