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:: Volume 30, Issue 4 (10-2022) ::
Journal of Ilam University of Medical Sciences 2022, 30(4): 94-105 Back to browse issues page
Theoretical Study of Adsorption of Genistein on Graphene and Graphene Doped with Metal Atoms (Ni, Ti, Cr, Se)
Marziyeh Choupani1 , Afshar Alihosseini * 2, Majid Monajjemi1 , Hossein Sakhaeinia1
1- Department of Chemical Engineering, Faculty of Technical Engineering, Central Tehran Branch, Islamic Azad University, Tehran, Iran
2- Department of Chemical Engineering, Faculty of Technical Engineering, Central Tehran Branch, Islamic Azad University, Tehran, Iran , afs.alihosseini@iauctb.ac.ir
Abstract:   (734 Views)
Introduction: Genistein is an isoflavone that is used as a drug to stop various types of cancer cells, such as breast and prostate cancer. This study aimed to perform molecular simulation of the adsorption process of genistein molecule on pure graphene and genistein on graphene doped with metal atoms (Ni, Ti, Se, and Cr) to increase the adsorption efficiency of the genistein-graphene molecule.
Material & Methods: In this study, a graphene plate (dimensions: 4 × 4) was placed next to the genistein molecule at a distance of 1 to 5 angstroms, using HyperChem Professional software (version 8.0.10). The density functional theory (DFT) was used to simulate the adsorption of Genistein-graphene, and the Gaussian software (version 09), hybrid method (B3LYP), and the 6-31G base set were used to optimally design the molecular structure.
Findings: Based on the obtained results, the adsorption energy of genistein-graphene doped with metal atoms Ni, Se, Ti, and Cr was determined at 318.154, 954.080, 972.745, and 1236.149 kcal/mole, respectively, and the energy gap of genistein-graphene doped with Ni, Ti, Se, and Cr was estimated to be 85.422, 92.476, 102.396, and 94.694 kcal/mol, respectively.
Discussion & Conclusion: The results of this study show that the presence of graphene-doped Ni atoms increases the electron charge density. The energy gap of genistein-graphene doped with Ni atoms indicates reactivity and high electron charge density of this compound and can be used as a suitable option to increase the uptake efficiency of the genistein drug molecule.
 
Keywords: Adsorption, Density functional theory, Doped, Energy gap, Genistein
Full-Text [PDF 1276 kb]   (354 Downloads)    
Type of Study: Research | Subject: biophysics
Received: 2021/10/31 | Accepted: 2022/08/14 | Published: 2022/10/7
References
1. Stankovich S, Dikin DA, Dommett GH, Kohlhaas KM, Zimney EJ, et al. Graphene-based composite materials. Nature 2006; 442:282-6. doi.org/10. 1038/nature04969.
2. Qiu L, Li Z, Qiao M, Long M, Wang M, et al. Self-assembled pH-responsive hyaluronic acid–g-poly (l-histidine) copolymer micelles for targeted intracellular delivery of doxorubicin. Acta Biomater 2014 ; 10:2024-35. doi.org/10.1016/ j.actbio.2013.12.025.
3. Alihosseini A, Choupani M, Monajjemi M, Sakhaeinia H. Analysis and comparison of metal-doped on graphene-genistein using QM/MM calculations. Rev Fac Ingenier Uni Antioquia 2022 :164-74. doi.org/10.17533/udea.redin. 20210634.
4. Sohrabi N, Alihosseini A, Pirouzfar V, Pedram MZ. Analysis of dynamics targeting CNT-based drug delivery through lung cancer cells: Design, simulation, and computational approach. Mem-branes 2020; 10:283. doi.org/10.3390/ membranes 10100283.
5. Morales P, Isawi I, Reggio PH. Towards a better understanding of the cannabinoid-related orphan receptors GPR3, GPR6, and GPR12. Drug Metab Rev 2018; 50:74-93. doi.org/10.1080/03602532. 2018.1428616.
6. Barazandeh A, Najafpour GD, Alihosseini A, Kazemi S, Akhondi E. Spectrophotometric Determination of Naproxen Using Chitosan Capped Silver Nanoparticles in Pharmaceutical Formulation. Int J Eng 2021 ; 34:1576-85. doi.org/10.5829/IJE.2021.34.07A.03.
7. Spagnuolo C, Russo GL, Orhan IE, Habtemariam S, Daglia M, et al. Genistein and cancer: current status, challenges, and future directions. Adv Nutr 2015; 6:408-19. doi.org/10.3945/an.114.008052.
8. Ronis MJ. Effects of soy containing diet and isoflavones on cytochrome P450 enzyme expression and activity. Drug Metab Rev 2016; 48:331-41. doi.org/10.1080/03602532.2016.1206562.
9. Ardito F, Di Gioia G, Pellegrino MR, Muzio LL. Genistein as a Potential Anticancer Agent Against Head and Neck Squamous Cell Carcinoma. Curr Top Med Chem 2018 ; 18:174-81. doi.10.2174/ 1568026618666180116122650.
10. Chae HS, Xu R, Won JY, Chin YW, Yim H. Molecular targets of genistein and its related flavonoids to exert anticancer effects. Int J Mol Sci 2019; 20:2420. doi.org/10.3390/ijms 20102420.
11. Zava DT, Duwe G. Estrogenic and antiproliferative properties of genistein and other flavonoids in human breast cancer cells in vitro. Nutr Cancer 1997; 31-40. doi.org/10.1080/016355 89709514498.
12. Han S, Wu H, Li W, Gao P. Protective effects of genistein in homocysteine-induced endothelial cell inflammatory injury. Mol Cell Biochem 2015; 403:43-9. doi.org/10.1007/s11010-015-2335-0.
13. Okazaki K, Okazaki S, Nakamura H, Kitamura Y, Hatayama K, et al. A repeated 28-day oral dose toxicity study of genistein in rats, based on the'Enhanced OECD Test Guideline 407'for screening endocrine-disrupting chemicals. Arch Toxicol 2002; 76:553-9. doi/ 10.1007/s00204-002-0376-0.
14. Friso A, Tomanin R, Salvalaio M, Scarpa M. Genistein reduces glycosaminoglycan levels in a mouse model of mucopolysaccharidosis type II. Br J Pharmacol 2010; 159:1082-91. doi.org/10. 1111/j.1476-5381.2009.00565. x.
15. Sail V, Hadden MK. Notch pathway modulators as anticancer chemotherapeutics. Chem Biol Drug Des 2012; 47:267-80. doi.org/10.1016/B978-0-12-396492-2.00018-7.
16. Kavitha T, Abdi SI, Park SY. pH-sensitive Nanocargo based on smart polymer functionalized graphene oxide for site-specific drug delivery. Phys Chem Chem Phys 2013; 15:5176-85. doi.org/10.1039/C3CP00008G.
17. Tan J, Meng N, Fan Y, Su Y, Zhang M, et al. Hydroxypropyl-β-cyclodextrin–graphene oxide conjugates: Carriers for anti-cancer drugs. Mater Sci Eng C Mater Biol Appl 2016; 61:681-7. doi.org/10.1016/j.msec.2015.12.098.
18. Xie M, Zhang F, Liu L, Zhang Y, Li Y, et al. Surface modification of graphene oxide nanosheets by protamine sulfate/sodium alginate for anti-cancer drug delivery application. Appl Sur Sci 2018; 440:853-60. doi.org/10.1016/ j.apsusc.2018.01.175.
19. Madani SY, Mandel A, Seifalian AM. A concise review of carbon nanotube's toxicology. Nano rev 2013; 4:21521. doi.org/10.3402/nano. v4i0.21521.
20. Wang Y, Wu S, Zhao X, Su Z, Du L, et al. In vitro toxicity evaluation of graphene oxide on human RPMI 8226 cells. Biomed Mater Eng 2014; 24:2007-13. doi: 10.3233/BME-141010.
21. Ou L, Song B, Liang H, Liu J, Feng X, et al. Toxicity of graphene-family nanoparticles: a general review of the origins and mechanisms. Part Fibre Toxicol 2016; 13:1-24. doi.org/ 10.1186/s12989-016-0168-y.
22. Kumar S, Sharma S, Karmaker R, Sinha D. DFT study on the structural, optical and electronic properties of platinum group doped graphene. Mater Today Commun 2021; 26:101755. doi.org/10.1016/j.mtcomm.2020.101755.
23. Ni J, Quintana M, Song S. Adsorption of small gas molecules on transition metal (Fe, Ni and Co, Cu) doped graphene: A systematic DFT study. Phy Low-dimen Sys Nanostruct 2020; 116: 113768. doi.org/10.1016/j.physe.2019.113768.
24. Al-Otaibi JS, Mary YS, Mary YS, Kaya S, Erkan S. Spectral analysis and DFT investigation of some benzopyran analogues and their self-assemblies with graphene. J Mol Liquid 2020; 317:113924. doi.org/10.1016/j.molliq.2020. 113924.
25. Esrafili M, Nejad Ebrahmi B. A Computational Study about Reduction of Carbon Dioxide by Hydrogen Molecule over Graphene Surface Doped with Ni and N Atoms. Nashrieh Shimi va Mohandesi Shimi Iran. 2021; 39:109-18.
26. Parr RG. Density Functional Theory of Atoms and Molecules. Proceeding of the Third International Congress of Quantum Chemistry Held at Kyoto, Japan. 1979; 3: 5-15. doi: 10.1007/978-94-009-9027-2_2.
27. Karimi P, Sanchooli M. Investigation of Ability of Graphene-Based Nanostructures as Sodium Ion Batteries. Nashrieh Shimi va Mohandesi Shimi Iran. 2020; 38:23-30.
28. Mohammed MH, Ajeel FN, Khudhair AM. Adsorption of gas molecules on graphene nanoflakes and its implication as a gas nanosensor by DFT investigations. Chinese J Physic 2017; 55:1576-82. doi.org/10.1016/j.cjph.2017.05.013.
29. Shameli A, Balali E. The Study of absorption of drug anticancer Chlorambucil on Graphene: A DFT Study. J Quantum Chem Spectroscopy 2018; 8: 73-85.
30. Chu S, Hu L, Hu X, Yang M, Deng J. Titanium-embedded graphene as high-capacity hydrogen-storage media. Int J Hydrog Energy 2011; 36:12324-8. doi.org/10.1016/j.ijhydene.2011.07.015.
31. Aktürk OÜ, Tomak M. Adsorption of RuSex (x= 1–5) cluster on Se-doped graphene: First principle calculations. Appl Surf Sci 2015; 347:808-15. doi.org/10.1016/j.apsusc.2015.04.124.
32. Zhou Q, Wang C, Fu Z, Tang Y, Zhang H. Adsorption of formaldehyde molecule on Stone–Wales defected graphene doped with Cr, Mn, and Co: a theoretical study. Comput Mater Sci 2014; 83:398-402. doi.org/10.1016/j.commatsci.2013.11.036.
33. Farshad S, Darvish Ganji M. Theoretical study of interaction between aspirine drug and Al-soped graphene nanostructure toward designing of suitable nanocarrier for drug delivery. Med Sci J Islamic Azad Uni Tehran 2020; 30:141-54. doi.org 10.29252/iau.30.2.141.
34. Liang J, Li P, Zhao X, Liu Z, Fan Q, et al. Distinct interface behaviors of Ni (II) on graphene oxide and oxidized carbon nanotubes triggered by different topological aggregations. Nanoscale 2018; 10:1383-93. doi:10.1039/C7NR07966D.
35. Koumpouras K, Larsson JA. Distinguishing between chemical bonding and physical binding using electron localization function (ELF). J Phys Condens Matter 2020; 32:315502. doi.org/10.1088/1361-648X/ab7fd8.
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Choupani M, Alihosseini A, Monajjemi M, Sakhaeinia H. Theoretical Study of Adsorption of Genistein on Graphene and Graphene Doped with Metal Atoms (Ni, Ti, Cr, Se). J. Ilam Uni. Med. Sci. 2022; 30 (4) :94-105
URL: http://sjimu.medilam.ac.ir/article-1-7330-en.html
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Volume 30, Issue 4 (10-2022) Back to browse issues page
مجله دانشگاه علوم پزشکی ایلام Journal of Ilam University of Medical Sciences
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