Molecular Docking and Dynamics Simulation Reveal Stable Binding of Tiliroside in the Colchicine Site of Tubulin

Abstract

These results suggest that tiliroside can stably and snugly occupy the colchicine site of tubulin. In summary, our computational study provides structural and dynamic evidence that tiliroside is a high-affinity ligand for the colchicine site, supporting its potential as a lead compound for developing new tubulin-targeted anticancer agents.