BEHAVIOUR OF CARBON NANOTUBES IN WATER ENVIRONMENT
Due to the cytotoxicity of carbon nanotubes (CNTs), there is an increasing need for functionalized CNTs (fCNTs) nowadays.
Although a number of studies have been conducted to investigate the cytotoxic effects of fCNTs, their behavior in an aqueous
medium has not been sufficiently studied. In this research, the atomic level mechanisms of interaction between pristine (non-
functionalized) and fCNTs and water molecules were studied by computer simulations. The computational results showed that an
increase in the number of functional groups in fCNT leads to an increase in its interaction energy with the water environment due
to hydrogen bonds. This, in turn, results in a decrease in the cytotoxicity of fCNT. Overall, the results of the study contribute to
the understanding at the molecular level of the transport and delivery of biological drugs using CNTs in the field of biomedicine.
1. N.S. Kasálková et al., Carbon nanostructures, nanolayers, and their composites, J. Nanomater. 11, 2021, 9, 2368.
2. G. Rahman et al., An Overview Of The Recent Progress In The Synthesis And Applications Of Carbon Nanotubes, C–
Journal of Carbon Research 5, 2019, 1, 3.
3. X. Liu et al., Understanding the interaction of single-walled carbon nanotube (SWCNT) on estrogen receptor: A combined
molecular dynamics and experimental study, Ecotoxicol. Environ. Saf. 172, 2019, 373.
4. F. Zamani et al., In “Nanostructures for Drug Delivery”, Elsevier 2017, 239.
5. M. Kamel et al., Assessment of the adsorption mechanism of Flutamide anticancer drug on the functionalized single-walled
carbon nanotube surface as a drug delivery vehicle: An alternative theoretical approach based on DFT and MD, Appl.
Surf. Sci. 434, (2018), 492.
6. M. Sheikhi et al., Adsorption properties of the molecule resveratrol on CNT (8, 0–10) nanotube: geometry optimization,
molecular structure, spectroscopic (NMR, UV/Vis, excited state), FMO, MEP and HOMO-LUMO investigations, J. Mol.
Struct. 1160, 2018, 479.
7. M. Lotfi et al., Comprehensive quantum chemical insight into the mechanistic understanding of the surface
functionalization of carbon nanotube as a nanocarrier with cladribine anticancer drug, Appl. Surf. Sci. 462, 2018, 720.
8. H. Liu et al., Translocation of Single-Stranded DNA Through Single-Walled Carbon Nanotubes, Science 327, 2010, 5961,
64.
9. Ch.Y. Lee et al., Coherence resonance in a single-walled carbon nanotube ion channel, Science 329, 2010, 5997, 1320.
10. J. Geng et al., Stochastic transport through carbon nanotubes in lipid bilayers and live cell membranes, Nature 514, 2014, 612.
11. L. Liang et al., DNA fragment translocation through the lipid membrane assisted by carbon nanotube, Int. J. Pharm. 574, 2020, 118921.
12. X. Yang et al., Multi-functionalized single-walled carbon nanotubes as tumor cell targeting biological transporters, J
Nanopart Res 10, 2008, 815.
13. A. De La Zerda et al., Carbon nanotubes as photoacoustic molecular imaging agents in living mice, Nature Nanotech 3,
2008, 557.
14. N.W. Shi Kam et al., Nanotube molecular transporters: internalization of carbon nanotube− protein conjugates into
mammalian cells, J. Am. Chem. Soc. 126, 2004, 22, 6850.
15. D.B. Warheit et al., Comparative Pulmonary Toxicity Assessment of Single-wall Carbon Nanotubes in Rats, J. Toxicol. Sci.
77, 2004, 1, 117.
16. K.R. Karnati et al., Understanding the co-loading and releasing of doxorubicin and paclitaxel using chitosan
functionalized single-walled carbon nanotubes by molecular dynamics simulations, Phys. Chem. Chem. Phys. 20, 2018, 14,
9389.
17. W.A. Scrivens et al., Potent solvents for C 60 and their utility for the rapid acquisition of 13 C NMR data for fullerenes,
Chem. Commun. 15, 1993, 1207.
18. R.S. Ruoff et al., Solubility of fullerene (C60) in a variety of solvents, J. Phys. Chem. 97, 1993, 3379.
19. B. Koh et al., Mechanisms of Carbon Nanotube Aggregation and the Reversion of Carbon Nanotube Aggregates in
Aqueous Medium, J. Am. Chem. Soc. 30, 2014, 36, 10899.
20. A. Casey, Single walled carbon nanotubes induce indirect cytotoxi-city by medium depletion in A549 lung cells, Toxicol.
Lett. 179, 2008, 2, 78.
21. A.A. Shvedova et al., Mechanisms of pulmonary toxicity andmedical applications of carbon nanotubes: Two faces of
Janus?, Pharmacol. Ther. 121, 2009, 192.
22. C.W. Lam et al., Pulmonary toxicity of single-wall carbon nanotubes in mice 7 and 90days after intratracheal instillation,
J. Toxicol. Sci. 77, 2004, 126.
23. R. Wang et al., Cytotoxicity screening of single-walled carbon nanotubes: detection and removal of cytotoxic contaminants
from carboxylated carbon nanotubes, Mol. Pharm. 8, 2011, 4, 1351.
24. R. Singh et al., Binding and condensation of plasmid DNA onto functionalized carbon nanotubes: toward the construction
of nanotube-based gene delivery vectors, JACS 127, 2005, 12, 4388.
25. A. Bianco et al., Biomedical applications of functionalised carbon nanotubes, Chem. Commun 5, 2005, 571.
26. M. Prato et al., Functionalized carbon nanotubes in drug design and discovery, Acc. Chem. Res. 41, 2008, 1, 60.
27. N.W.S. Kam et al., Carbon nanotubes as intracellular protein transporters: generality and biological functionality, JACS
127, 2005, 16, 6021.
28. M. Mananghaya et al., Theoretical investigation of the solubilization of COOH-functionalized single wall carbon
nanotubes in water, J. Mol. Liq. 215, 2016, 780.
29. K.K. Jain, Advances in use of functionalized carbon nano-tubes for drug design and discovery, Expert Opin Drug Discov.
7, 2012, 11, 1029.
30. A.R. Kiran et al., Carbon nanotubes in drug delivery: Focus on anticancer therapies, J. Drug Deliv. Sci Technol. 59, 2020,
101892.
31. S. Lokavee et al., Molecular Dynamics Simulation of Bi-Carboxyl Sidewall Functionalized Single-wall Carbon Nanotubes
in Water, Adv. Mat. Res. 1131, 2016, 106.
32. A. C. T. van Duin et al., ReaxFF: a reactive force field for hydrocarbons, J. Phys. Chem. A 105, 2001, 9396.
33. M. Yusupov et al., Reactive molecular dynamics simulations of oxygen species in a liquid water layer of interest for
plasma medicine, J. Phys. D: Appl. Phys. 47, 2014, 025205.
34. U. Khalilov et al., Molecular evidence for feedstock-dependent nucleation mechanisms of CNTs, Nanoscale Horiz. 4, 2019, 674.
35. C. Zou et al., Molecular Dynamics Simulations of the Effects of Vacancies on Nickel Self-Diffusion, Oxygen Diffusion and
Oxidation Initiation in Nickel, Using the ReaxFF Reactive Force Field, Acta Mater. 83, 2015, 102.
36. H.J.C. Berendsen et al., Molecular dynamics with coupling to an external bath, J. Chem. Phys. 81, 1984, 8, 3684.
37. R.A. Bell et al., Does water dope carbon nanotubes?, J. Chem. Phys. 141, 2014, 16, 164703.
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