Molecular Modeling Investigation of an Anti-cancer Agent Joint to SWCNT Using Theoretical Methods

The investigation of vinblastine intra single-walled carbon nanotube (SWCNT) has been studied by theoretical methods, and the best structural and functional vinblastine has been established. These results show the minimized structure of vinblastine intra SWCNT, calculated potential energy for important dihedral angles, and the effect of temperature on geometry of optimized structure. However, the vinblastine- SWCNT compound has been displayed different spectrum of gas phase and solvent NMR by GIAO and CSGT approximations, which appears the results of the determination of the number of active sites in vinblastine- SWCNT using the Onsager method that the O29 has the most shifting at indicated model, and it has been reflected mostly the transfer of vinblastine- SWCNT to a less polar environment.