Combining Single-Walled Carbon Nanocones with Antioxidant Vitamins C and E Towards Neurotherapy-Based Nanomedicine

Currently, antioxidant compounds, such as vitamins C and E, are widely used to deactivate free oxygen radical species (ROS), playing an essential role in preventing chronic neurodegenerative diseases where ROS levels are significantly increased ^1,2. Herein, single-walled carbon nanocones (SWCNC), a nanocarbon allotrope with unique physico-chemical properties, was combined with antioxidant vitamins C and E toward exploring mitochondrial nanomedicine applications in molecular neurosciences ^3,4.To this end, we carried out the study of SWCNCs interaction with vitamin C and vitamin E using ab initio calculations based on Density Functional Theory⁵.Besides, molecular docking methodology was applied by selecting the human ABC-mitochondrial carrier ABCB10, PDB ID: 4ayt to address the study of molecular interactions with the antioxidant vitamins C and E ⁶. The results obtained from ab initio study, showed that the most stable configuration was observed for the SWCNC interacting with vitamin C >> vitamin E, with DFT-binding energy of 0.98 and 0.56 eV, respectively. The results on molecular docking study provided a free binding energy (FEB) and rmsd for the neurotarget (4ayt) following the order of as: ABC-carrier/SWCNCs (-17.6 Kcal / mol and 0.931 Å)>>ABC-carrier/vitamin E (-5.4 Kcal / mol and 0.911 Å) and ABC-carrier/vitamin C (-4.5 Kcal / mol and 1.567 Å), and SWCNCs simultaneously interacting with vitamin E on ABC-carrier was -18 Kcal /mol and r.m.s.d = 0.079 Å). Lastly, the results suggest that the potential therapeutic combination of SWCNTs with vitamins E > C, could be a new and promising alternative for neurotherapy-based nanomedicine.

References

1. 1. Chambial S, Dwivedi S, Shukla KK, John PJ, Sharma P. Vitamin C in disease prevention and cure: An overview. Indian J Clin Biochem. Published online 2013. doi:10.1007/s12291-013-0375-3
2. Eerman K, Brodaty H. Tocopherol (vitamin E) in Alzheimer’s disease and other neurodegenerative disorders. CNS Drugs. Published online 2004. doi:10.2165/00023210-200418120-00005
3. Karousis N, Suarez-Martinez I, Ewels CP, Tagmatarchis N. Structure, Properties, Functionalization, and Applications of Carbon Nanohorns. Chem Rev. Published online 2016. doi:10.1021/acs.chemrev.5b00611
4. Shenderova OA, Lawson BL, Areshkin D, Brenner DW. Predicted structure and electronic properties of individual carbon nanocones and nanostructures assembled from nanocones. Nanotechnology. 2001;12(3):191-197. doi:10.1088/0957-4484/12/3/302
5. Soler JM, Artacho E, Gale JD, et al. The SIESTA method for ab initio order-N materials simulation. J Phys Condens Matter. Published online 2002. doi:10.1088/0953-8984/14/11/302
6. Oleg T, Arthur J. O. AutoDock Vina: Improving the Speed and Accuracy of Docking with a New Scoring Function, Efficient Optimization, and Multithreading. J Comput Chem. Published online 2010. doi:10.1002/jcc