Computational Investigation on Anti-Cancer Drugs/ Carbon Nanotube as a Drug Delivery System

Document Type : Articles

Author

Department of Chemistry, Marvdasht Branch, Islamic Azad University, Marvdasht, Iran

Abstract

Abstract
Chemotherapy effects on cancer cells and normal cells that grow and divide quickly. The use of methods to reduce the side effects of chemotherapy is always considered. Nanotechnology open the novel new ways for this purpose. Drug delivery with Nano compounds is very useful for decreasing side effects of drugs. In addition, the use of computer methods increases the speed of reaching the best results and reduces the costs of research processes. In this study, the interactions between single wall carbon nanotube and the molecules of anti-cancer drugs was investigated. Energy, dipole momentum and the NMR chemical shift of Busulfan, Fluorouracil and Mercaptopurine in binding with CNT are calculated in density functional theory methods (DFT) and Hartree-Fock (HF) with 3-21G and STO-3G basis sets. We also tested solubility after the optimization. At the B3LYP level of theory we find a very good performance of the computational calculations that allows to distinguish structures and active sites of systems by NMR calculation step.

Keywords

References

[1] N. Dragicevic, H. Maibach., Combined use of nanocarriers and physical methods for percutaneous penetration enhancement, Adv Drug Deliv Rev., 1(127) (2018) 58-84. https://pubmed.ncbi.nlm.nih.gov/29425769/
[2] P. Velavan, C. Karuppusamy, P. Venkatesan, Nanoparticles as Drug Delivery Systems, J. Pharm. Sci. and Res. 7(12))2015(1118-1122. https://www.jpsr.pharmainfo.in/Documents/Volumes/vol7Issue12/jpsr07121511.pdf
[3] M. Masoudzadeh, N. Karachi, Removal of Cadmium Ion from Waste Water Using Carboxylate Nano porous Graphene (G-COOH), Eurasian journal of analytical chemistry, 13(4) (2018) 1-10. http://eurasianjournals.com/EJAC/index.php/ej/article/view/970
[4] M. Masoudzadeh, N. Karachi, Enhanced removal of humic acids (HAs) from aqueous solutions using MWCNTs modified by N-(3-nitro-benzylidene)-N-trimethoxysilylpropyl-ethane-1,2-diamine on Equilibrium, thermodynamic and kinetics, Journal of Physical & Theoretical Chemistry, 14(3) (2017) 259-270. https://jptc.srbiau.ac.ir/article_12325.html?lang=en
[5] M. R. Parvizi, N. Karachi, Isotherm and Kinetic Study of Disulfin Blue and Methyl Orange dyes by adsorption onto by Titanium dioxide-  NPs loaded onto Activated Carbon:  Experimental Design, Oriental Journal of Chemistry, 33(5) (2014) 2559-2565. https://pdfs.semanticscholar.org/b94d/f723daba23b4bc09bc0b96f9f8d37f2d2033.pdf
[6] P. Nasehi, M. Saei Moghaddam, S. F. Abbaspour, N. Karachi, Preparation and characterization of a novel Mn-Fe2O4 nanoparticle loaded on activated carbon adsorbent for kinetic, thermodynamic and isotherm surveys of aluminum ion adsorption, Separation Science and Technology, 55(6) (2020) 1078-1088. https://www.tandfonline.com/doi/abs/10.1080/01496395.2019.1585456
[7] H.Tajabadipour, M. Shahidi, N.Karachi, Polarization, EIS and EN Studies to Evaluate the Inhibition Effect of Vanillin as Environment- Friendly Inhibitor on Carbon Steel in Hydrochloric Acid Solution, Journal of Physical & Theoretical Chemistry, 10(4) (2014) 231-246. https://jptc.srbiau.ac.ir/article_3027_0f856f9d7bcb8b763c610dd8f61235c7.pdf
[8] N. Karachi, S. Motahari, S. Nazarian, Working for the betterment of simultaneous deletion of paraben dyes from industrial effluents on to Origanum majorana-capped silver nanoparticles, Desalination and Water Treatment, 228(2021) 389-402. https://www.deswater.com/DWT_articles/vol_228_papers/228_2021_389.pdf
[9] M. Kiania, S. Bagheri, A. Khalaji, N. Karachi, Ultrasonic supported deletion of Rhodamine B on ultrasonically synthesized zinc hydroxide nanoparticles on activated carbon concocted from wood of cherry tree: experimental design methodology and artificial neural network, Desalination and Water Treatment, 226(2021) 147-156. https://www.deswater.com/DWT_articles/vol_226_papers/226_2021_147.pdf
[10] S. Sheikhali, M. Emadi, N. Karachi, Adsorption Kinetic and Isotherm Model Studies for Adsorption Organic Dyes by Magnetic Nanoparticles, Journal of New Materials, 5(420) (2015) 29-42. https://www.sid.ir/paper/170006/en
[11] M. Sarafbidabad, Z. Parsaee, Z. Noor Mohammadi, N.Karachi, R. Razavi, Novel double layer film composed of reduced graphene oxide and Rose Bengal dye: design, fabrication and evaluation as an efficient chemo sensor for silver(i) detection, New Journal of Chemistry, 42(16) (2018) 13674-13683. https://pubs.rsc.org/en/content/articlelanding/2018/nj/c8nj01796d/unauth
[12] M. Kiani, S. Bagheri, N. Karachi, E. Alipanahpour, Adsorption of purpurin dye from industrial wastewater using Mn-doped Fe2O4 nanoparticles loaded on activated carbon, Desalination and Water Treatment, 152(2017) 366-373. https://www.cabdirect.org/cabdirect/abstract/20193287614
[13] N. Karachi, O. Azadi, R. Razavi, A. Tahvili, Z. Parsaee Combinatorial experimental and DFT theoretical evaluation of a Nano novel thio-dicarboxaldehyde based Schiff base supported on a thin polymer film as a chemo sensor for Pb2+ detection, Journal of Photochemistry and Photobiology A: Chemistry, 360(2018) 152-165. https://www.sciencedirect.com/science/article/abs/pii/S1010603018303496
[14] V. Bagheri, M. Kiani, Nima Karachi, S. Baghei, multi-response optimization of ultrasound-assisted competitive adsorption of dyes onto Fe2O3 nanoparticles loaded on activated carbon: central composite design, Desalination and water treatment, 295 (2023) 217-226. https://www.deswater.com/DWT_abstracts/vol_295/295_2023_217.pdf
[15] N. Karachi, M. Hosseini, Z. Parsaee, R. Razavi, Novel high performance reduced graphene oxide based Nano catalyst decorated with Rh2O3/Rh-NPs for CO2 photo reduction, Journal of Photochemistry and Photobiology A: Chemistry, 364(2018) 344-354. https://www.sciencedirect.com/science/article/abs/pii/S1010603018305550
[16] Z.Parsaee, N. Karachi, R. Razavi, Ultrasound assisted fabrication of a novel optode base on a triazine based Schiff base immobilized on TEOS for copper detection, Ultrasonic sono chemistry, 47, (2018) 34-46. https://www.sciencedirect.com/science/article/abs/pii/S1350417718305923
[17] Z Parsaee, N Karachi, S.M. Abrishamifar, M.R.R. Kahkha, R Razavi, Silver-choline chloride modified graphene oxide: Novel Nano -bio electrochemical sensor for celecoxib detection and CCD-RSM model, Ultrasonic sono chemistry, 45(2018) 106-115.
https://www.sciencedirect.com/science/article/abs/pii/S1350417718304310
[18] L. Zhou, H. Kamyab, A. Surendar, A. Maseleno, A. Z. Ibatova, S. Chelliapan, N. Karachi, Z.Parsaee, Novel  Z-scheme composite Ag2CrO4/NG/polyimide as high performance nano catalyst for photo reduction of CO2: Design, fabrication, characterization and mechanism, Journal of Photochemistry and Photobiology A: Chemistry, 368(2019) 30-40. https://www.sciencedirect.com/science/article/abs/pii/S1010603018308372
[19] M. Zheng, A. Jagota, M. S. Strano, A. P. Santos, P. Barone, S. G. Chou, B. A. Diner, et al., Structure-based carbon nanotube sorting by sequence-dependent DNA assembly, J.Science, 302 (2003)1545–1548. https://pubmed.ncbi.nlm.nih.gov/14645843/
[20] M. Mansouri, A. Mir, A. Farmani, Numerical Modeling of a Nanostructure Gas Sensor Based on Plasmonic Effect, Journal of Optoelectronical Nanostructures,4(2) (2019)29-43. https://journals.marvdasht.iau.ir/article_3476.html
[21] M. Monajjemi, N. Karachi, F. Mollaamin, The Investigation of Sequence-dependent Interaction of Messenger RNA Binding to Carbon Nanotube, Fullerenes, Nanotubes and Carbon Nanostructures, 22(2014) 643-662. https://www.tandfonline.com/doi/abs/10.1080/1536383X.2012.717557
[22] S.N jafari A. Ghadimi, s. rouhi, Strained Carbon Nanotube (SCNT) Thin Layer Effect on GaAs Solar Cells Efficiency, Journal of Optoelectronical Nanostructures,5(4) (2020)87-110. https://jopn.marvdasht.iau.ir/article_4505.html
[23] N. Karachi, A. Boshra, S. Jadidi, DFT based insights into reactivity descriptors of encapsulated B24N24 nanocages, Structural Chemistry, 22(4) (2011) 805-809. https://link.springer.com/article/10.1007/s11224-011-9761-8
[24] N. Karachi, A. Boshra, Alkali endohedrals of C24(BN)12 heterofullerenes: A DFT aqueous phase study, Heteroatom Chemistry, 29(4) (2018) 21435-270. https://onlinelibrary.wiley.com/doi/abs/10.1002/hc.21435
[25] A.J. D. Melinda, Solid state NMR spectroscopy; Principles and Applications, Cambridge University Press, UK, 2003.
https://www.amazon.co.uk/Solid-State-Spectroscopy-Melinda-Duer/dp/0632053518
[26] M. Servatkhah; H. Alaei, The Effect of Antenna Movement and Material Properties on Electromagnetically Induced Transparency in a Two-Dimensional Metamaterials, Journal of Optoelectronical Nanostructures, 1(2) (2016) 31-38. https://jopn.marvdasht.iau.ir/article_2046.html
[27] S. Javad Mousavi, Ab-initio LSDA Study of the Electronic States of Nano Scale Layered LaCoO3/Mn Compound: Hubbard Parameter Optimization, Journal of Optoelectronical Nanostructures, 5(4) (2020) https://jopn.marvdasht.iau.ir/article_4512.html111-122.

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