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

¹ Nanoscience Departament, Universidade Franciscana, 97010-032, Rio Grande do Sul, Brazil
² LAQV-REQUINTE of Chemistry and Biochemistry, Faculty of Science, University of Porto,4169-007 Porto, Portugal.
³ LAQV-REQUINTE of Chemistry and Biochemistry, Faculty of Science, University of Porto,4169-007 Porto, Portugal. Soft Matter and Molecular Biophysics Group, Department of Applied Physics, University of Santiago de Compostela, 15782 Santiago de Compostela,

Published: 28 May 2020 by MDPI in MOL2NET'20, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 6th ed. congress NANOBIOMATJND-06: JSU-NDSU Nanotech. & BioMaterials Workshop, Jackson & Fargo, USA, 2020

https://doi.org/10.3390/mol2net-06-06851 (registering DOI)

Abstract:

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. 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
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
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
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
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
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

Keywords: SWCNC, nanomaterial, neurotherapy

View paper

96 Reads
0 Recommendations

Patricia Viera de Oliveira

Solange Fagan

Natália Cordeiro

Michael Durruthy