ABSTRACT
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. Vinblastine was optimized in vacuum and then in different solvents by Density Functional Theory [DFT] method. Nuclear Magnetic Resonance [NMR] shift measurements were made in different solvents by various dielectric constants by Continuous Set of Gauge Transformations [CSGT]. The best structure and function of vinblastine was established. The conformational preferences may be attributed to stereoelectronic effects. The results showed that the structure of vinblastine is more stabile in water rather than the other media. The most active atoms of vinblastine were realized by various spectra of vinblastine in different media including vacuum and diverse solvents. Discovery of active site of vinblastine that could bind to tubulin to perform the antimitosis and anticancer effect in process of cell division was accomplished in this investigation. These data can be applicable to study the binding site of vinblastine-tubulin complex