Volume 34, Issue 2 (May 2023)                   Studies in Medical Sciences 2023, 34(2): 98-108 | Back to browse issues page

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URL: http://umj.umsu.ac.ir/article-1-5904-en.html
Assistant Professor, Department of Basic Sciences, Islamic Azad University Abhar, Abhar, Iran , sh_hamedani2004@yahoo.com
Abstract:   (798 Views)
Background & Aim: In recent years, great interest has emerged in the development of nanocarriers, especially boron nitride nanostructures for targeted drug delivery. Chemical instability and structural stability of boron nitride nanocages are the two factors that have made these substances suitable as drug deliveries. Nanocages improve the performance of the drug and reduce its side effects by altering the pharmacokinetic properties and slowing the release of the drug. In this study, the interaction of levodopa with boron nitride nanocage and possibility of stable complex formation between them were investigated using the theoretical study.
Materials & Methods: The present study was evaluated with the purpose of investigating the performance of nanocage (B12N12) for the adsorption of levodopa (LD) using quantum computations of density functional theory at the B3LYP/6-31G(d,P) level of theory by the Gaussian 09W Program.
Results: Using optimized structures, chemical activity parameters such as gap energy, chemical hardness, graphs of density of state, electronic properties, thermodynamic parameters and adsorption energy were discussed. The measured adsorption energy was -47.49 (kcal/mol). The distribution of electron charge also indicated the continuity of electron clouds between drug and nanocage.
Conclusion: It was found that the electronic properties of the B12N12 were very sensitive to the presence of levodopa molecules so that the energy gap of nanocage is changed about 35.8% after the adsorption process. The results of the charge analysis between two molecule showed that the most important charge transfer was from the electron pair of non-bonding orbital of oxygen of the drug molecule to the anti-bonding orbital of the boron atom of the nanocage. Also analysis of adsorption energy and thermodynamic functions showed that complex formed is stable. Based on the results of this research, it seems boron nitride nanocages can be considered as carriers of the anti-parkinson's drug levodopa within the biological systems.
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Type of Study: Research | Subject: داروسازی

1. Karimi M, Ghasemi A, Sahandi-Zangabad P, Rahighi R, Moosavi Basri SM, Mirshekari H, et al. Smartmicro/nanoparticles in stimulus-responsive drug/gene delivery systems. Chem Soc Rev 2016; 45:1457-1501. https://doi.org/10.1039/C5CS00798D [DOI:10.1039/c5cs00798d] [PMID] [PMCID]
2. Mohr S, Pochet P, Amsler M, Schaefer B, Sadeghi A, Genovese L, et al. Boron aggregation in the ground states of boron-carbon fullerenes. Phys Rev B Condens Matter 2014; 89: 041404. https://doi.org/10.1103/PhysRevB.89.041404 [DOI:10.1103/physrevb.89.041404]
3. Bertrand N, Leroux JC. The journey of a drug-carrier in the body: an anatomo-physiological perspective. J Control Release. 2012; 161:152-163. [DOI:10.1016/j.jconrel.2011.09.098] [PMID]
4. Karimi M, Ghasemi A, Sahandi Zangabad P, Rahighi R, Moosavi Basri SM, Mirshekari H, et al. Smart micro/nanoparticles in stimulus-responsive drug/gene delivery systems. Chem Soc Rev 2016;45:1457-1501. https://doi.org/10.1039/C5CS00798D [DOI:10.1039/c5cs00798d] [PMID] [PMCID]
5. Nicholas RJ, Mainwood A, Eaves L. Introduction. Carbon-based electronics: fundamentals and device applications. Colloids Surf 2007:12; 22-9. [Google Scholar]
6. Rizvi SA, Saleh AM. Applications of nanoparticle systems in drug delivery technology. Saudi Pharm J 2018;26(1):64-70. [DOI:10.1016/j.jsps.2017.10.012] [PMID] [PMCID]
7. Mizusako H, Tagami T, Hattori K, Ozeki T. Active Drug Targeting of a Folate-Based Cyclodextrin-Doxorubicin Conjugate and the Cytotoxic Effect on Drug‐Resistant Mammary Tumor Cells In Vitro. J Pharm Sci 2015;9:2934-40. [DOI:10.1002/jps.24428] [PMID]
8. Abd El-Mageed HR, Mustafa FM, Abdel-Latif, Mahmoud K. Boron nitride nanoclusters, nanoparticles and nanotubes as a drug carrier for isoniazid anti-tuberculosis drug, computational chemistry approaches. J Biomol Struct 2022;40(1):226-35. [DOI:10.1080/07391102.2020.1814871] [PMID]
9. Javan MB, Soltani A, Azmoodeh Z, Abdolahi N, Gholami N. A DFT study on the interaction between 5-fluorouracil and B12N12 nanocluster. RSC Adv 2016;6:104513-21. https://doi.org/10.1039/C6RA18196A [DOI:10.1039/c6ra18196a]
10. Zhang X, Ng HLH, Lu A, Lin C, Zhou L, Lin G, Zhang y. Drug delivery system targeting advanced hepatocellular carcinoma: Current and future. Nanomed Nanotech Biol Med 2016;12(4):853-69. [DOI:10.1016/j.nano.2015.12.381] [PMID]
11. Oku T, Kuno M, Kitahara H, Nartia I. Formation, atomic structures, and properties of boron nitride and carbon nanocage fullerene materials. Int J Inorg Mater.2001;3:597-612. https://doi.org/10.1016/S1466-6049(01)00169-6 [DOI:10.1016/s1466-6049(01)00169-6]
12. Onsori S, Alipour E, A computational study on the cisplatin drug interaction with boron nitride nanocluster. J Mol Graph 2018;79:223-29. [DOI:10.1016/j.jmgm.2017.12.007] [PMID]
13. Patel AB. Jimenez-Shahed J. Profile of inhaled levodopa and its potential in the treatment of Parkinson's disease: evidence to date. Neuropsychiatr Dis Treat 2018;14:2955-64. https://doi.org/10.2147/NDT.S147633 [DOI:10.2147/ndt.s147633] [PMID] [PMCID]
14. Yoosefian M, Rahmanifar E, Etminan N. Nanocarrier for levodopa Parkinson therapeutic drug; comprehensive benserazide analysis. Artif Cells Nanomed Biotechnol 2018;46:434-46. [DOI:10.1080/21691401.2018.1430583] [PMID]
15. Lopez T, QuintanaP, Martinez JM, Esquivel D. Stabilization of dopamine in nanosilica sol-gel matrix to be used as a controlled drug delivery system. J Non-Cryst Solids 2007;353:987-9. [DOI:10.1016/j.jnoncrysol.2006.12.083]
16. Edwin B, Joe IH. Vibrational spectral analysis of anti-neurodegenerative drug Levodopa: A DFT study. J Mol Struct 2013;1034 119-27. [DOI:10.1016/j.molstruc.2012.09.004]
17. Curt RF. Will embryonic stem cells be a useful source of dopamine neurons for transplant into patients with Parkinson's disease? Proc Natl Acad Sci U S A 2002; 99:1755-7. [DOI:10.1073/pnas.062039699] [PMID] [PMCID]
18. Frisch E, Hratchian HP, Dennington II RD, Keith TA, Millam J, Nielsen AB, Holder AJ, Hiscocks J. GaussView Version 5.0.8, Gaussian, Inc, 2009.
19. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H. Gaussian 09, Revis. B. 01, Gaussian. Inc., Wallingford CT. 2009:1-20. [URL]
20. Parr RG. Density functional theory of atoms and molecules. Horizons of quantum chemistry. Springer.1980; 5-15. [DOI:10.1007/978-94-009-9027-2_2]
21. Shadi M, Hamedani Sh. A DFT approach to the adsorption of the Levodopa anti-neurodegenerative drug on pristine and Al-doped boron nitride nanotubes as a drug delivery vehicle. Struct Chem 2023; 34(3):905-14. [DOI:10.1007/s11224-022-02050-7]
22. Shahab S, Filippovich L, Sheikhi M, Kumar R, Dikusar E, Yahyaei H, et al. Polarization, excited states, trans-cis properties and anisotropy of thermal and electrical conductivity of the 4 (phenyldiazenyl)aniline in PVA matrix. J Mol Struct 2017;1141:703-9. [DOI:10.1016/j.molstruc.2017.04.014]
23. Wang Q, Zhang P, Ansari MJ, Aldawsari MF, Alalaiwe AS, et al. Electrostatic interaction assisted Ca-decorated C20 fullerene loaded to anti-inflammatory drugs to manage cardiovascular disease risk in rheumatoid arthritis patients. J Mol Liq 2022;350:118564. [DOI:10.1016/j.molliq.2022.118564]
24. Felegari Z, Hamedani Sh. Adsorption Properties and Quantum Molecular Descriptors of the Anticancer Drug Cytophosphane on the Armchair Single-Walled Carbon Nanotubes: A DFT study. Lett Org Chem 2022;19(11):1034-41. [DOI:10.2174/1570178619666220509095156]
25. Pearson RG. The principle of maximum hardness. Acc Chem Res 1993;26:250-5. [DOI:10.1021/ar00029a004]
26. Cao Y, Khan A, Mirzaei H, Khandoozi SR, Javan M, et al. Investigations of adsorption behavior and anti-cancer activity of curcumin on pure and platinum-functionalized B12N12 nanocages. J Mol Liq 2021; 334:116516. [DOI:10.1016/j.molliq.2021.116516]
27. Vessally E, Esrafili MD, Nurazar R, Nematollahi P, Bekhradnia A. A DFT study on electronic and optical properties of aspirin-functionalized B12N12 fullerene-like nanocluster. Str Chem 2017;28:735-48. [DOI:10.1007/s11224-016-0858-y]
28. Bahrami A, Seidi Sh, Baheri T, Aghamohammad M. A first-principles study on the adsorption behavior of amphetamine on pristine, P- and Al-doped B12N12 nano-cages. Superlattices Microstruct 2013;64:265-73. [DOI:10.1016/j.spmi.2013.09.034]
29. Hamedani Sh, Hamedani E. Boron Nitride Nanotubes as Novel Vectors for Drug Delivery of Amino Acids: A First Principles Simulation. Chinese J Struct Chem 2017;9:1562-7. [URL]

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