Research Article
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Year 2024, Volume: 8 Issue: 2, 28 - 37, 21.05.2024
https://doi.org/10.33435/tcandtc.1232636

Abstract

References

  • [1] K. Janani, D. John Thiruvadigal, Density functional study on covalent functionalization of zigzag graphene nanoribbon through l-Phenylalanine and boron doping: Effective nanocarriers in drug delivery applications, Applied Surface Science 449 (2018) 815-822.
  • [2] H. Xu, L. Li, G. Fan, X. Chu, DFT study of nanotubes as the drug delivery vehicles of Efavirenz, Computational and Theoretical Chemistry1131 (2018) 57-68.
  • [3] J.G. Zhao, X.S. Liu, Z. Zhu, N. Wang, W.J. Sun, C.M. Chen, Z.W. He, Molecular insight into the enhancement of benzene-carbon nanotube interactions by surface modification for drug delivery systems (DDS), Applied Surface Science 416 (2017) 757-765.
  • [4] B. Makiabadi, H. Kian, The hydrogen bond interactions in glycine-nitrosamine complexes: A DFT study, Monatshefte fur Chemie 146 (2015) 69-78
  • [5] Y. Wang, Y. Ding, L. Li, P. Hu, Nitrogen-doped carbon nanotubes decorated poly (L-Cysteine) as a novel, ultrasensitive electrochemical sensor for simultaneous determination of theophylline and caffeine, Talanta 178 (2018) 449-457.
  • [6] F. Bray, J. Ferlay, I. Soerjomataram, R.L. Siegel, L.A. Torre, A. Jemal, Global cancer statistics 2018: GLOBOCAN estimates of incidence and mortality worldwide for 36 cancers in 185 countries, CA Cancer J Clin 68 (2018) 394-424.
  • [7] R.L Siegel, K.D Miller, A. Jemal, Cancer statistics, CA Cancer J Clin, 69 (2019) 7-34.
  • [8] H. Roohi, B. Mackiabadi, Conformations of O3-F 1:1 complexes. an Ab initio study, Bulletin of the Chemical Society of Japan, 80 (2007) 1914-1919.
  • [9] S.K.S Kushwaha, S. Ghoshal, A.K. Rai, S. Singh, Carbon nanotubes as a novel drug delivery system for anticancer therapy: A review, Braz J Pharm Sci 49 (2014) 629-643.
  • [10] B. Makiabadi, M. Zakarianezhad, M.S. Ekrami-Kakhki, Sh. Zareye, Phosphorus, Sulfur, and Silicon and the Related Elements, 194 (2019) 57-63.
  • [11] M. Hesabi, M. Hesabi, The interaction between carbon nanotube and skin anti-cancer drugs: a DFT and NBO approach , J Nanostruc in Chem, 3 (2013) 1-6.
  • [12] M. Deilam, A.S. Ghasemi, F. Ashrafi, Study of bendamustine anticancer drug in gaseous and in a few selected liquid solvents phases using functional density theory (DFT), Eurasian Chem Commun 1 (2019) 518-526.
  • [13] J. Kurczewska, M. Cegłowski, B. Messyasz, G. Schroeder, Dendrimer-functionalized halloysite nanotubes for effective drug delivery, Applied Clay Science 153 (2018) 134-143.
  • [14] A.S. Ghasemi, F. Mashhadban, F. Ravari, A DFT study of penicillamine adsorption over pure and Al-doped C60 fullerene, Adsorption 24 (2018) 471-480.
  • [15] A.S. Ghasemi, F. Ashrafi, S.A. Babanejad, A. Elyasi, Study of the Physicochemical Properties of Anti-Cancer Drug Gemcitabine on the Surface of Al Doped C60 and C70 Fullerenes: A DFT Computation, J Struct Chem 60 (2019) 13-19.
  • [16] R. Khorrampour, H. Raissi, Molecular insight into adsorption affinities of Carmustine drug on boron and nitrogen doped functionalized single-walled carbon nanotubes using density functional theory including dispersion correction calculations and molecular dynamics simulation, J Biomolecular Struc Dyna 11 (2019) 4817-4826.
  • [17] B. Makiabadi1, M. Zakarianezhad, S.S. Hosseini, Investigation and comparison of pristine/doped BN, AlN, and CN nanotubes as drug delivery systems for Tegafur drug: a theoretical study, Structural Chemistry 32 (2021) 1019-1037.
  • [18] A.A. Rossini, A.A. Like, W.L. Chick. M.C. Appel, Jr.G.F. Cahill, Studies of streptozotocin-induced insulitis and diabetes, Proc Natl Acad Sci U S A 74 (1977) 2485-2489.
  • [19] A. Junod, A.E. Lambert, L. Orci, R. Pictet, A.E. Gonet, A.E. Renold, Studies of the diabetogenic action of streptozotocin, Proc Soc Exp Biol Med 126 (1967) 201-205.
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  • [21] G.L. Wilson, N.J. Patton, J.M. McCord, D.W. Mullins, B.T. Mossman, Mechanisms of streptozotocin- and alloxan-induced damage in rat B cells, Diabetologia 27 (1984) 587-591.
  • [22] C.O. Eleazu, K.C. Eleazu, S. Chukwuma, U.N. Essien, Review of the mechanism of cell death resulting from streptozotocin challenge in experimental animals, its practical use and potential risk to humans, J Diabetes Metab Disord 12 (2013) 1-7.
  • [23] W.D. Zhang, W.H. Zhang, Carbon Nanotubes as Active Components for Gas Sensors. J. Sens. 2009 (2009)160698.
  • [24] M. Frisch, G. Trucks, H.B. Schlegel, G. Scuseria, M. Robb, J. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. Petersson, Gaussian 09, Revision A. 02. Gaussian. Inc, Wallingford, 2009.
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  • [26] R.G. Parr, W. Yang, Density-functional theory of atoms and molecules. Oxford University Press, New York, 1998.
  • [27] M. Bezi Javan, A. Soltani, A.S. Ghasemi, E. Tazikeh Lemeski, N. Gholami, H. Balakheyli, Ga-doped and antisite double defects enhance the sensitivity of boron nitride nanotubes towards Soman and Chlorosoman, Applied Surface Science, 411 (2017) 1-10.
  • [28] B .Makiabadi, M. Zakarianezhad, S. Mohammadzamani, Theoretical study of CN radicals chemisorption on the electronic properties of BC2N nanotube, Journal of Nano Research 48 (2017) 38-48.
  • [29] A. Kahn, Fermi level, work function and vacuum level, Materials Horizons 3 (2016) 7-10.
  • [30] N.V. Bondarev, K.P. Katin, V.B. Merinov, A.I. Kochaev, S. Kaya, M.M. Maslov, Probing of Neural Networks as a Bridge from Ab Initio Relevant Characteristics to Differential Scanning Calorimetry Measurements of High-Energy Compounds, Phys. Status Solidi RRL 16 (2022) 2100191-2100198.
  • [31] F.D. Proft, Sh. Liu, R.G. Parr, Chemical potential, hardness, hardness and softness kernel and local hardness in the isomorphic ensemble of density functional theory, J Chem Phys 107 (1997) 3000.
  • [32] R.G. Parr, L.V. Szentpály, Sh. Liu, Computational Analysis of Theacrine, a Purported Nootropic and Energy-Enhancing Nutritional Supplement, J Am Chem Soc 121 (1999) 1922-1924.

Evaluation of absorption behavior of Streptozocin anti-cancer drug on Cr doped Carbon Nanotube (5,5) using DFT theoretical method

Year 2024, Volume: 8 Issue: 2, 28 - 37, 21.05.2024
https://doi.org/10.33435/tcandtc.1232636

Abstract

In this study, the physicochemical characteristics of the adsorption of the anticancer drug Streptozocin (STZ, Zanosar) on the extern surface of Cr-doped carbon nanotube (CNTCr) have been investigated. Optimization all structures were performed using the DFT method at the mpw1pw91/6-311G level of theory. The energies, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), the density of states (DOS), the distribution of electric charges, and the dipole moments have been calculated to investigate the physical chemistry behaviors of the structures. As well as, the molecular descriptors such as electrophilicity (ω), chemical potential (μ), chemical hardness (h) and chemical softness (S) of compounds were investigated. Examination of the intramolecular and intermolecular bonds indicates that the adsorption of the drug on the nanotube surface has been taking place. Also, the calculated adsorption energy was negative and indicates that the adsorption is thermodynamically possible. All the obtained results of the theoretical calculations have shown that CNTCr is suitable for delivering the anti-cancer drug STZ.

References

  • [1] K. Janani, D. John Thiruvadigal, Density functional study on covalent functionalization of zigzag graphene nanoribbon through l-Phenylalanine and boron doping: Effective nanocarriers in drug delivery applications, Applied Surface Science 449 (2018) 815-822.
  • [2] H. Xu, L. Li, G. Fan, X. Chu, DFT study of nanotubes as the drug delivery vehicles of Efavirenz, Computational and Theoretical Chemistry1131 (2018) 57-68.
  • [3] J.G. Zhao, X.S. Liu, Z. Zhu, N. Wang, W.J. Sun, C.M. Chen, Z.W. He, Molecular insight into the enhancement of benzene-carbon nanotube interactions by surface modification for drug delivery systems (DDS), Applied Surface Science 416 (2017) 757-765.
  • [4] B. Makiabadi, H. Kian, The hydrogen bond interactions in glycine-nitrosamine complexes: A DFT study, Monatshefte fur Chemie 146 (2015) 69-78
  • [5] Y. Wang, Y. Ding, L. Li, P. Hu, Nitrogen-doped carbon nanotubes decorated poly (L-Cysteine) as a novel, ultrasensitive electrochemical sensor for simultaneous determination of theophylline and caffeine, Talanta 178 (2018) 449-457.
  • [6] F. Bray, J. Ferlay, I. Soerjomataram, R.L. Siegel, L.A. Torre, A. Jemal, Global cancer statistics 2018: GLOBOCAN estimates of incidence and mortality worldwide for 36 cancers in 185 countries, CA Cancer J Clin 68 (2018) 394-424.
  • [7] R.L Siegel, K.D Miller, A. Jemal, Cancer statistics, CA Cancer J Clin, 69 (2019) 7-34.
  • [8] H. Roohi, B. Mackiabadi, Conformations of O3-F 1:1 complexes. an Ab initio study, Bulletin of the Chemical Society of Japan, 80 (2007) 1914-1919.
  • [9] S.K.S Kushwaha, S. Ghoshal, A.K. Rai, S. Singh, Carbon nanotubes as a novel drug delivery system for anticancer therapy: A review, Braz J Pharm Sci 49 (2014) 629-643.
  • [10] B. Makiabadi, M. Zakarianezhad, M.S. Ekrami-Kakhki, Sh. Zareye, Phosphorus, Sulfur, and Silicon and the Related Elements, 194 (2019) 57-63.
  • [11] M. Hesabi, M. Hesabi, The interaction between carbon nanotube and skin anti-cancer drugs: a DFT and NBO approach , J Nanostruc in Chem, 3 (2013) 1-6.
  • [12] M. Deilam, A.S. Ghasemi, F. Ashrafi, Study of bendamustine anticancer drug in gaseous and in a few selected liquid solvents phases using functional density theory (DFT), Eurasian Chem Commun 1 (2019) 518-526.
  • [13] J. Kurczewska, M. Cegłowski, B. Messyasz, G. Schroeder, Dendrimer-functionalized halloysite nanotubes for effective drug delivery, Applied Clay Science 153 (2018) 134-143.
  • [14] A.S. Ghasemi, F. Mashhadban, F. Ravari, A DFT study of penicillamine adsorption over pure and Al-doped C60 fullerene, Adsorption 24 (2018) 471-480.
  • [15] A.S. Ghasemi, F. Ashrafi, S.A. Babanejad, A. Elyasi, Study of the Physicochemical Properties of Anti-Cancer Drug Gemcitabine on the Surface of Al Doped C60 and C70 Fullerenes: A DFT Computation, J Struct Chem 60 (2019) 13-19.
  • [16] R. Khorrampour, H. Raissi, Molecular insight into adsorption affinities of Carmustine drug on boron and nitrogen doped functionalized single-walled carbon nanotubes using density functional theory including dispersion correction calculations and molecular dynamics simulation, J Biomolecular Struc Dyna 11 (2019) 4817-4826.
  • [17] B. Makiabadi1, M. Zakarianezhad, S.S. Hosseini, Investigation and comparison of pristine/doped BN, AlN, and CN nanotubes as drug delivery systems for Tegafur drug: a theoretical study, Structural Chemistry 32 (2021) 1019-1037.
  • [18] A.A. Rossini, A.A. Like, W.L. Chick. M.C. Appel, Jr.G.F. Cahill, Studies of streptozotocin-induced insulitis and diabetes, Proc Natl Acad Sci U S A 74 (1977) 2485-2489.
  • [19] A. Junod, A.E. Lambert, L. Orci, R. Pictet, A.E. Gonet, A.E. Renold, Studies of the diabetogenic action of streptozotocin, Proc Soc Exp Biol Med 126 (1967) 201-205.
  • [20] N. Rakieten, M.L. Rakieten, M.V. Nadkarni, Studies on the diabetogenic action of streptozotocin (NSC-37917), Cancer Chemother Rep 29 (1963) 91-98.
  • [21] G.L. Wilson, N.J. Patton, J.M. McCord, D.W. Mullins, B.T. Mossman, Mechanisms of streptozotocin- and alloxan-induced damage in rat B cells, Diabetologia 27 (1984) 587-591.
  • [22] C.O. Eleazu, K.C. Eleazu, S. Chukwuma, U.N. Essien, Review of the mechanism of cell death resulting from streptozotocin challenge in experimental animals, its practical use and potential risk to humans, J Diabetes Metab Disord 12 (2013) 1-7.
  • [23] W.D. Zhang, W.H. Zhang, Carbon Nanotubes as Active Components for Gas Sensors. J. Sens. 2009 (2009)160698.
  • [24] M. Frisch, G. Trucks, H.B. Schlegel, G. Scuseria, M. Robb, J. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. Petersson, Gaussian 09, Revision A. 02. Gaussian. Inc, Wallingford, 2009.
  • [25] Y. Band, Y. Band, Y. Avishai, Density Functional Theory in Quantum Mechanics with Applications to Nanotechnology and Information Science, Y Academic Press: Amsterdam, 8 (2013) 71.
  • [26] R.G. Parr, W. Yang, Density-functional theory of atoms and molecules. Oxford University Press, New York, 1998.
  • [27] M. Bezi Javan, A. Soltani, A.S. Ghasemi, E. Tazikeh Lemeski, N. Gholami, H. Balakheyli, Ga-doped and antisite double defects enhance the sensitivity of boron nitride nanotubes towards Soman and Chlorosoman, Applied Surface Science, 411 (2017) 1-10.
  • [28] B .Makiabadi, M. Zakarianezhad, S. Mohammadzamani, Theoretical study of CN radicals chemisorption on the electronic properties of BC2N nanotube, Journal of Nano Research 48 (2017) 38-48.
  • [29] A. Kahn, Fermi level, work function and vacuum level, Materials Horizons 3 (2016) 7-10.
  • [30] N.V. Bondarev, K.P. Katin, V.B. Merinov, A.I. Kochaev, S. Kaya, M.M. Maslov, Probing of Neural Networks as a Bridge from Ab Initio Relevant Characteristics to Differential Scanning Calorimetry Measurements of High-Energy Compounds, Phys. Status Solidi RRL 16 (2022) 2100191-2100198.
  • [31] F.D. Proft, Sh. Liu, R.G. Parr, Chemical potential, hardness, hardness and softness kernel and local hardness in the isomorphic ensemble of density functional theory, J Chem Phys 107 (1997) 3000.
  • [32] R.G. Parr, L.V. Szentpály, Sh. Liu, Computational Analysis of Theacrine, a Purported Nootropic and Energy-Enhancing Nutritional Supplement, J Am Chem Soc 121 (1999) 1922-1924.
There are 32 citations in total.

Details

Primary Language English
Subjects Chemical Engineering
Journal Section Research Article
Authors

Ashraf Sadat Ghasemi 0000-0002-7311-0169

Batoul Makiabadi 0000-0001-6245-0339

Mohammad Zakarianezhad 0000-0002-1865-7516

Fereydoun Ashrafi 0000-0001-7832-4214

Mohammad Bagher Bagheri Poor This is me 0000-0002-5402-8346

Early Pub Date July 24, 2023
Publication Date May 21, 2024
Submission Date January 11, 2023
Published in Issue Year 2024 Volume: 8 Issue: 2

Cite

APA Ghasemi, A. S., Makiabadi, B., Zakarianezhad, M., Ashrafi, F., et al. (2024). Evaluation of absorption behavior of Streptozocin anti-cancer drug on Cr doped Carbon Nanotube (5,5) using DFT theoretical method. Turkish Computational and Theoretical Chemistry, 8(2), 28-37. https://doi.org/10.33435/tcandtc.1232636
AMA Ghasemi AS, Makiabadi B, Zakarianezhad M, Ashrafi F, Bagheri Poor MB. Evaluation of absorption behavior of Streptozocin anti-cancer drug on Cr doped Carbon Nanotube (5,5) using DFT theoretical method. Turkish Comp Theo Chem (TC&TC). May 2024;8(2):28-37. doi:10.33435/tcandtc.1232636
Chicago Ghasemi, Ashraf Sadat, Batoul Makiabadi, Mohammad Zakarianezhad, Fereydoun Ashrafi, and Mohammad Bagher Bagheri Poor. “Evaluation of Absorption Behavior of Streptozocin Anti-Cancer Drug on Cr Doped Carbon Nanotube (5,5) Using DFT Theoretical Method”. Turkish Computational and Theoretical Chemistry 8, no. 2 (May 2024): 28-37. https://doi.org/10.33435/tcandtc.1232636.
EndNote Ghasemi AS, Makiabadi B, Zakarianezhad M, Ashrafi F, Bagheri Poor MB (May 1, 2024) Evaluation of absorption behavior of Streptozocin anti-cancer drug on Cr doped Carbon Nanotube (5,5) using DFT theoretical method. Turkish Computational and Theoretical Chemistry 8 2 28–37.
IEEE A. S. Ghasemi, B. Makiabadi, M. Zakarianezhad, F. Ashrafi, and M. B. Bagheri Poor, “Evaluation of absorption behavior of Streptozocin anti-cancer drug on Cr doped Carbon Nanotube (5,5) using DFT theoretical method”, Turkish Comp Theo Chem (TC&TC), vol. 8, no. 2, pp. 28–37, 2024, doi: 10.33435/tcandtc.1232636.
ISNAD Ghasemi, Ashraf Sadat et al. “Evaluation of Absorption Behavior of Streptozocin Anti-Cancer Drug on Cr Doped Carbon Nanotube (5,5) Using DFT Theoretical Method”. Turkish Computational and Theoretical Chemistry 8/2 (May 2024), 28-37. https://doi.org/10.33435/tcandtc.1232636.
JAMA Ghasemi AS, Makiabadi B, Zakarianezhad M, Ashrafi F, Bagheri Poor MB. Evaluation of absorption behavior of Streptozocin anti-cancer drug on Cr doped Carbon Nanotube (5,5) using DFT theoretical method. Turkish Comp Theo Chem (TC&TC). 2024;8:28–37.
MLA Ghasemi, Ashraf Sadat et al. “Evaluation of Absorption Behavior of Streptozocin Anti-Cancer Drug on Cr Doped Carbon Nanotube (5,5) Using DFT Theoretical Method”. Turkish Computational and Theoretical Chemistry, vol. 8, no. 2, 2024, pp. 28-37, doi:10.33435/tcandtc.1232636.
Vancouver Ghasemi AS, Makiabadi B, Zakarianezhad M, Ashrafi F, Bagheri Poor MB. Evaluation of absorption behavior of Streptozocin anti-cancer drug on Cr doped Carbon Nanotube (5,5) using DFT theoretical method. Turkish Comp Theo Chem (TC&TC). 2024;8(2):28-37.

Journal Full Title: Turkish Computational and Theoretical Chemistry


Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)