Objective(s): Vinblastine is antimitotic, anticancer medicine that disturbs normal microtubule formation and favours depolymerisation. Structural study and finding the active site of vinblastine are the targets of this research. Materials and Methods: Vinblastine was optimized in vacuum and then in different solvents by Density Functional Theory (DFT) method. Nuclear Magnetic Resonance (NMR) ...