Virtual Screening and Molecular Dynamics Studies of Phytochemicals Targeting Ran GTPase: Identification of Potential Inhibitors

Ten top-ranking natural compounds were identified with docking scores ranging from -13.85 to -10.48 kcal/mol, indicating strong binding affinity at the active site. Virtual screening was further evaluated via molecular docking and intermolecular interaction analysis. Furthermore, molecular dynamics simulations (100 ns) confirmed the stability of these complexes through sustained hydrogen bonding and other key interactions, while three compounds (CID_11194, CID_16220, and CID_6220) displayed high stability and were further analyzed by using DFT and ADME/toxicity profiling, among them, CID_11194 and CID_16220 exhibited favorable pharmacokinetic properties, being non-toxic and non-carcinogenic. These findings suggest that the compound CID_16220 may serve as a promising candidate for breast cancer therapy.