DFT Simulation of Geometry and Electronic Structure of Fullerenol–Cisplatin Conjugate as Agent of Cancer Therapy
Fully optimized structures of the fullerenol (Fl=C60(OH)24) – cisplatin conjugate (Fl + Cis) were obtained using the DFT simulation. The DFT/B3LYP/SV/Lanl2DZ level of theory has been used. From the results of calculation of the structural parameters, it can be concluded, that the interaction of Fl w...
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Education and Upbringing Publishing
2022
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ftkingabdullahun:oai:repository.kaust.edu.sa:10754/678104 2024-01-07T09:45:50+01:00 DFT Simulation of Geometry and Electronic Structure of Fullerenol–Cisplatin Conjugate as Agent of Cancer Therapy Pushkarchuk, A. L. Bezyazychnaya, T. V. Potkin, V. I. Dikusar, E. A. Soldatov, A. G. Kilin, S. Ya Nizovtsev, A. P. Kutsen, S. A. Pushkarchuk, V. A. Michels, Dominik L. Lyakhov, Dmitry Kulchitsky, V. A. King Abdullah University of Science and Technology, Thuwal, SAUDI ARABIA Computer, Electrical and Mathematical Science and Engineering (CEMSE) Division Computer Science Program Visual Computing Center (VCC) Institute of Physical Organic Chemistry, NAS of Belarus, Minsk, BELARUS The Scientific and Practical Materials Research Center, Minsk, BELARUS Institute of Physics, NAS of Belarus, Minsk, BELARUS Institute for Nuclear Problems, Belarusian State University, Minsk, BELARUS Belarusian State University of Informatics and Radioelectronics Institute for Physiology, NAS of Belarus, Minsk, BELARUS 2022-01-01 http://hdl.handle.net/10754/678104 https://doi.org/10.33581/1561-4085-2022-25-1-99-103 unknown Education and Upbringing Publishing Pushkarchuk, A. L., Bezyazychnaya, T. V., Potkin, V. I., Dikusar, E. A., Soldatov, A. G., Kilin, S. Ya., Nizovtsev, A. P., Kutsen, S. A., Pushkarchuk, V. A., Ludewig Michels, D., Lyakhov, D., & Kulchitsky, V. A. (2022). DFT Simulation of Geometry and Electronic Structure of Fullerenol - Cisplatin Conjugate as Agent of Cancer Therapy. Nonlinear Phenomena in Complex Systems, 99–103. Internet Archive. https://doi.org/10.33581/1561-4085-2022-25-1-99-103 doi:10.33581/1561-4085-2022-25-1-99-103 2-s2.0-85129864125 1817-2458 1561-4085 1 Nonlinear Phenomena in Complex Systems 99-103 http://hdl.handle.net/10754/678104 25 Archived with thanks to Nonlinear Phenomena in Complex Systems Article 2022 ftkingabdullahun https://doi.org/10.33581/1561-4085-2022-25-1-99-103 2023-12-09T20:19:48Z Fully optimized structures of the fullerenol (Fl=C60(OH)24) – cisplatin conjugate (Fl + Cis) were obtained using the DFT simulation. The DFT/B3LYP/SV/Lanl2DZ level of theory has been used. From the results of calculation of the structural parameters, it can be concluded, that the interaction of Fl with Cis in vacuum leads to the increase of the Pt–N bond length compared to the result for Cis and decrease of the Pt–Cl bond length. The solvation effect for the Fl + Cis complex leads to the decrease of the Pt–N bond length compared to the result for vacuum and increase of the Pt–Cl bond length compared to the result for vacuum and increase of the Pt–Cl bond length compared to the result for vacuum. From the results of the calculation of structural parameters for the Fl with Cis conjugate, it can be concluded that the Pt-N bond in the aqueous solution is enhanced while the Pt–Cl bond is weakened, which can affect the biological activity of the Cis in this complex. The influence of the localization of HOMO and LUMO orbitals on the biological activity of the conjugate under consideration was analyzed. The paper presents the results of DFT simulation of the atomic and electronic structure of water-soluble cisplatin conjugate derivatives and nanocarbon structures, such as fullerenol Fl, as well as the results of studying the possible mechanisms of their biological activity. The work was carried out within the framework of the State Research Programs “Convergence 2025” and “Materials science, new materials and technologies”. All ORCA computations were performed on KAUST’s Ibex HPC. The authors thank the KAUST Supercomputing Core Lab team for assistance with execution tasks on Skylake nodes. Article in Journal/Newspaper Orca King Abdullah University of Science and Technology: KAUST Repository Nonlinear Phenomena in Complex Systems 99 103 |
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King Abdullah University of Science and Technology: KAUST Repository |
op_collection_id |
ftkingabdullahun |
language |
unknown |
description |
Fully optimized structures of the fullerenol (Fl=C60(OH)24) – cisplatin conjugate (Fl + Cis) were obtained using the DFT simulation. The DFT/B3LYP/SV/Lanl2DZ level of theory has been used. From the results of calculation of the structural parameters, it can be concluded, that the interaction of Fl with Cis in vacuum leads to the increase of the Pt–N bond length compared to the result for Cis and decrease of the Pt–Cl bond length. The solvation effect for the Fl + Cis complex leads to the decrease of the Pt–N bond length compared to the result for vacuum and increase of the Pt–Cl bond length compared to the result for vacuum and increase of the Pt–Cl bond length compared to the result for vacuum. From the results of the calculation of structural parameters for the Fl with Cis conjugate, it can be concluded that the Pt-N bond in the aqueous solution is enhanced while the Pt–Cl bond is weakened, which can affect the biological activity of the Cis in this complex. The influence of the localization of HOMO and LUMO orbitals on the biological activity of the conjugate under consideration was analyzed. The paper presents the results of DFT simulation of the atomic and electronic structure of water-soluble cisplatin conjugate derivatives and nanocarbon structures, such as fullerenol Fl, as well as the results of studying the possible mechanisms of their biological activity. The work was carried out within the framework of the State Research Programs “Convergence 2025” and “Materials science, new materials and technologies”. All ORCA computations were performed on KAUST’s Ibex HPC. The authors thank the KAUST Supercomputing Core Lab team for assistance with execution tasks on Skylake nodes. |
author2 |
King Abdullah University of Science and Technology, Thuwal, SAUDI ARABIA Computer, Electrical and Mathematical Science and Engineering (CEMSE) Division Computer Science Program Visual Computing Center (VCC) Institute of Physical Organic Chemistry, NAS of Belarus, Minsk, BELARUS The Scientific and Practical Materials Research Center, Minsk, BELARUS Institute of Physics, NAS of Belarus, Minsk, BELARUS Institute for Nuclear Problems, Belarusian State University, Minsk, BELARUS Belarusian State University of Informatics and Radioelectronics Institute for Physiology, NAS of Belarus, Minsk, BELARUS |
format |
Article in Journal/Newspaper |
author |
Pushkarchuk, A. L. Bezyazychnaya, T. V. Potkin, V. I. Dikusar, E. A. Soldatov, A. G. Kilin, S. Ya Nizovtsev, A. P. Kutsen, S. A. Pushkarchuk, V. A. Michels, Dominik L. Lyakhov, Dmitry Kulchitsky, V. A. |
spellingShingle |
Pushkarchuk, A. L. Bezyazychnaya, T. V. Potkin, V. I. Dikusar, E. A. Soldatov, A. G. Kilin, S. Ya Nizovtsev, A. P. Kutsen, S. A. Pushkarchuk, V. A. Michels, Dominik L. Lyakhov, Dmitry Kulchitsky, V. A. DFT Simulation of Geometry and Electronic Structure of Fullerenol–Cisplatin Conjugate as Agent of Cancer Therapy |
author_facet |
Pushkarchuk, A. L. Bezyazychnaya, T. V. Potkin, V. I. Dikusar, E. A. Soldatov, A. G. Kilin, S. Ya Nizovtsev, A. P. Kutsen, S. A. Pushkarchuk, V. A. Michels, Dominik L. Lyakhov, Dmitry Kulchitsky, V. A. |
author_sort |
Pushkarchuk, A. L. |
title |
DFT Simulation of Geometry and Electronic Structure of Fullerenol–Cisplatin Conjugate as Agent of Cancer Therapy |
title_short |
DFT Simulation of Geometry and Electronic Structure of Fullerenol–Cisplatin Conjugate as Agent of Cancer Therapy |
title_full |
DFT Simulation of Geometry and Electronic Structure of Fullerenol–Cisplatin Conjugate as Agent of Cancer Therapy |
title_fullStr |
DFT Simulation of Geometry and Electronic Structure of Fullerenol–Cisplatin Conjugate as Agent of Cancer Therapy |
title_full_unstemmed |
DFT Simulation of Geometry and Electronic Structure of Fullerenol–Cisplatin Conjugate as Agent of Cancer Therapy |
title_sort |
dft simulation of geometry and electronic structure of fullerenol–cisplatin conjugate as agent of cancer therapy |
publisher |
Education and Upbringing Publishing |
publishDate |
2022 |
url |
http://hdl.handle.net/10754/678104 https://doi.org/10.33581/1561-4085-2022-25-1-99-103 |
genre |
Orca |
genre_facet |
Orca |
op_relation |
Pushkarchuk, A. L., Bezyazychnaya, T. V., Potkin, V. I., Dikusar, E. A., Soldatov, A. G., Kilin, S. Ya., Nizovtsev, A. P., Kutsen, S. A., Pushkarchuk, V. A., Ludewig Michels, D., Lyakhov, D., & Kulchitsky, V. A. (2022). DFT Simulation of Geometry and Electronic Structure of Fullerenol - Cisplatin Conjugate as Agent of Cancer Therapy. Nonlinear Phenomena in Complex Systems, 99–103. Internet Archive. https://doi.org/10.33581/1561-4085-2022-25-1-99-103 doi:10.33581/1561-4085-2022-25-1-99-103 2-s2.0-85129864125 1817-2458 1561-4085 1 Nonlinear Phenomena in Complex Systems 99-103 http://hdl.handle.net/10754/678104 25 |
op_rights |
Archived with thanks to Nonlinear Phenomena in Complex Systems |
op_doi |
https://doi.org/10.33581/1561-4085-2022-25-1-99-103 |
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Nonlinear Phenomena in Complex Systems |
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99 |
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