In vitro anti-mitotic activity of Hibiscus rosa-sinensis extract: Network pharmacology, Molecular docking, MM/GBSA dynamic simulation, and DFT calculation

Abstract

The limitations and adverse effects of current chemotherapeutic drugs make the search for novel, plant-derived anticancer agents a global priority. Despite its widespread application in traditional medicine, Hibiscus rosa-sinensis has not been extensively studied for anti-mitotic activity as a key cancer inhibitor. This integrated study included in vitro tests and computational modeling to evaluate Hibiscus rosa-sinensis extract's anti-mitotic activity. in vitro results showed a dose-dependent reduction of root development (up to 76.3%) and a significant drop in mitotic index (16.2% to 2.6%) at 400 µg/mL. Seven bioactive compounds identified by phytochemical screening have been examined using network pharmacology to determine their interaction with mitosis-regulating targets, including cancer cell proliferation-associated EGFR and AKT1 proteins. Quercetin-3,7-diglucoside bound strongly to EGFR (-9.6 kcal/mol) and AKT1 (-11.0 kcal/mol) in molecular docking, which was supported by free energy calculations and molecular dynamics simulations as stable interactions. DFT study confirmed the compound's electronic stability and reactivity. These findings suggest Hibiscus rosa-sinensis may be a promising anti-mitotic agent and worth further study for cancer therapy.