Cancer remains a leading global health challenge, driving the urgent need for the discovery and development of novel anti-tumor compounds. This study employs a comprehensive computational approach to evaluate the therapeutic potential of chafuroside A, a natural glycoside, by investigating its interaction with DNA and assessing its pharmacokinetic and toxicological properties. The three-dimensional structure of chafuroside A was obtained, and its binding affinity to DNA was analyzed through molecular docking using PatchDock and FireDock. To further validate the stability of the resulting complex, a 100 ns molecular dynamics simulation was performed. The results demonstrated that chafuroside A exhibits a superior global binding energy and forms a more stable complex with DNA, characterized by a greater number of hydrogen bonds, compared to the reference chemotherapeutic drug mitoxantrone. These in silico findings suggest that chafuroside A is a highly promising anti-tumor agent, potentially outperforming established treatments. However, to confirm its efficacy and safety, the compound warrants further rigorous experimental validation through in vitro and in vivo studies.
