Aliaksandr Pushkarchuk*, Tatsiana Bezyazychnaya, Vladimir Potkin, Evgenij Dikusar, Andrei Soldatov, Sergei Kilin, Alexander Nizovtsev, Semen Kuten, Dmitry Ermak, Vadim Pushkarchuk, Hongwei Zhou and Vladimir Kulchitsky
Volume4-Issue2
Dates: Received: 2023-01-20 | Accepted: 2023-02-06 | Published: 2023-02-08
Pages: 179-183
Abstract
In the era of increasing the effectiveness of treatment methods and drugs used in modern neuro-oncology, the targeted delivery of diagnostic and medicinal substances to the tumor is of great importance. The aim of the work is to study in silico optimal and rational approaches to the creation of nanocontainers for targeted drug delivery. Here we present the results of DFT simulation of the molecular and electronic structure, as well as possible mechanisms for the formation of water-soluble conjugate of the cytotoxic drug cisplatin (cis-[Pt(NH3)2Cl2]) and fullerenol (C60(OH)24). The calculations were performed using the DFT/CAM-B3LYP/cc-pvdz/LanL2DZ(Pt) level of theory. Polarizable Continuum Model (PCM) was used for solvent phase calculations. From the results of the calculation of structural parameters and electronic structure for the C60(OH)24 - cisplatin conjugate, was concluded that in the aqueous solution stable hydrogen bonds are formed between the molecules of fullerenol and cisplatin. Biological activity descriptors were calculated, which showed that the conjugate has a higher reactivity than the cisplatin molecule.
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DOI: 10.37871/jbres1661
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© 2023 Pushkarchuk A, et al. Distributed under Creative Commons CC-BY 4.0 
How to cite this article
Pushkarchuk A, Bezyazychnaya T, Potkin V, Dikusar E, Soldatov A, Kilin S, Nizovtsev A, Kuten S, Ermak D‚ Pushkarchuk V, Zhou H, Kulchitsky V. DFT Study of the Biological Activity of Fullerenol - Cisplatin Conjugate as an Antitumor Therapy Agent. 2023 Feb 08; 4(2): 179-183. doi: 10.37871/jbres1661, Article ID: JBRES1661, Available at: https://www.jelsciences.com/articles/jbres1661.pdf
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References
- Bianco A, Kostarelos K, Prato M. Opportunities and challenges of carbon-based nanomaterials for cancer therapy. Expert Opin Drug Deliv. 2008 Mar;5(3):331-42. doi: 10.1517/17425247.5.3.331. PMID: 18318654.
- Anilkumar P, Lu F, Cao L, Luo PG, Liu JH, Sahu S, Tackett KN, Wang Y, Sun YP. Fullerenes for applications in biology and medicine. Curr Med Chem. 2011;18(14):2045-59. doi: 10.2174/092986711795656225. PMID: 21517770.
- Injac R, Prijatelj M, Strukelj B. Fullerenol nanoparticles: toxicity and antioxidant activity. Methods Mol Biol. 2013;1028:75-100. doi: 10.1007/978-1-62703-475-3_5. PMID: 23740114.
- Niu Y, Yan C. The Effect of Fullerenol Combined with Cisplatin on the Proliferation of Cervical Cancer HeLa Cells. Journal of Cancer Therapy. 2016;7:232-238. doi: 10.4236/jct.2016.73024.
- Elshater AA, Haridy MAM, Salman MMA, Fayyad AS, Hammad S. Fullerene C60 nanoparticles ameliorated cyclophosphamide-induced acute hepatotoxicity in rats. Biomed Pharmacother. 2018 Jan;97:53-59. doi: 10.1016/j.biopha.2017.10.134. Epub 2017 Nov 6. PMID: 29080458.
- Panwar N, Soehartono AM, Chan KK, Zeng S, Xu G, Qu J, Coquet P, Yong KT, Chen X. Nanocarbons for Biology and Medicine: Sensing, Imaging, and Drug Delivery. Chem Rev. 2019 Aug 28;119(16):9559-9656. doi: 10.1021/acs.chemrev.9b00099. Epub 2019 Jul 9. PMID: 31287663.
- Injac R, Prijatelj M, Strukelj B. Fullerenol Nanoparticles: Toxicity and Antioxidant Activity. In: Armstrong, D., Bharali, D. (eds) Oxidative Stress and Nanotechnology. Methods in Molecular Biology. 2013; vol 1028. Humana Press, Totowa, NJ. doi: 10.1007/978-1-62703-475-3_5.
- Sarkisyan ZM, Shkutina IV, Srago IA, Kabanov AV. Relevance of Using Platinum-Containing Antitumor Compounds (A Review). Pharm Chem J. 2022;56:729–735. doi: 10.1007/s11094-022-02702-2.
- Kulchitsky V, Zamaro A, Potkin V, Gurinovich T, Koulchitsky S. Prospects of chemotherapy side effects minimization. Canc Oncol. Open Access J. 2018;1:15-16.
- Kraśko JA, Žilionytė K, Darinskas A, Strioga M, Rjabceva S, Zalutsky I, Derevyanko M, Kulchitsky V, Lubitz W, Kudela P, Miseikyte-Kaubriene E, Karaman O, Didenko H, Potebnya H, Chekhun V, Pašukonienė V. Bacterial ghosts as adjuvants in syngeneic tumour cell lysate-based anticancer vaccination in a murine lung carcinoma model. Oncol Rep. 2017 Jan;37(1):171-178. doi: 10.3892/or.2016.5252. Epub 2016 Nov 16. PMID: 27878261.
- Tomasi J, Mennucci B, Cammi R. Quantum mechanical continuum solvation models. Chem Rev. 2005 Aug;105(8):2999-3093. doi: 10.1021/cr9904009. PMID: 16092826.
- Neese F. The ORCA program system" Wiley Interdisciplinary Reviews: Computational Molecular Science. 2012;2:73-78.
- Chemcraft - graphical software for visualization of quantum chemistry computations. 23 November 2022.
- 2022 Avogadro Chemistry. 23 November.
- Md Abdur Rauf S, Arvidsson PI, Albericio F, Govender T, Maguire GE, Kruger HG, Honarparvar B. The effect of N-methylation of amino acids (Ac-X-OMe) on solubility and conformation: a DFT study. Org Biomol Chem. 2015 Oct 21;13(39):9993-10006. doi: 10.1039/c5ob01565k. PMID: 26289381.
- Juan M. Aceves-Hernández, JaimeHinojosa-Torres, Inés Nicolás-Vázquez, Rene MirandaRuvalcaba, Rosa MarÃa Lima GacÃa. Solubility of simvastatin: A theoretical and experimental study. Journal of Molecular Structure. 2011;995:41-50. doi: 10.1016/j.molstruc.2011.03.048.
- Murray JS, Politzer P. Molecular electrostatic potentials and noncovalent interactions. WIREs Comput Mol Sci. 2017; e1326. doi: 10.1002/wcms.1326.
