DFT Simulation of Geometry and Electronic Structure of Fullerenol–Cisplatin Conjugate as Agent of Cancer Therapy

A. L. Pushkarchuk; T. V. Bezyazychnaya; V. I. Potkin; E. A. Dikusar; A. G. Soldatov; S. Ya Kilin; A. P. Nizovtsev; S. A. Kutsen; V. A. Pushkarchuk; Dominik L. Michels; Dmitry Lyakhov; V. A. Kulchitsky

doi:10.33581/1561-4085-2022-25-1-99-103

DFT Simulation of Geometry and Electronic Structure of Fullerenol–Cisplatin Conjugate as Agent of Cancer Therapy

A. L. Pushkarchuk, T. V. Bezyazychnaya, V. I. Potkin, E. A. Dikusar, A. G. Soldatov, S. Ya Kilin, A. P. Nizovtsev, S. A. Kutsen, V. A. Pushkarchuk, Dominik L. Michels, Dmitry Lyakhov, V. A. Kulchitsky

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Abstract

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.

Original language	English (US)
Pages (from-to)	99-103
Number of pages	5
Journal	Nonlinear Phenomena in Complex Systems
Volume	25
Issue number	1
DOIs	https://doi.org/10.33581/1561-4085-2022-25-1-99-103
State	Published - Jan 1 2022

Bibliographical note

KAUST Repository Item: Exported on 2022-05-23
Acknowledgements: 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.

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Mathematical Physics
Statistical and Nonlinear Physics

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10.33581/1561-4085-2022-25-1-99-103

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Pushkarchuk, A. L., Bezyazychnaya, T. V., Potkin, V. I., Dikusar, E. A., Soldatov, A. G., Kilin, S. Y., Nizovtsev, A. P., Kutsen, S. A., Pushkarchuk, V. A., Michels, D. L., 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, 25(1), 99-103. https://doi.org/10.33581/1561-4085-2022-25-1-99-103

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title = "DFT Simulation of Geometry and Electronic Structure of Fullerenol–Cisplatin Conjugate as Agent of Cancer Therapy",

abstract = "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.",

author = "Pushkarchuk, {A. L.} and Bezyazychnaya, {T. V.} and Potkin, {V. I.} and Dikusar, {E. A.} and Soldatov, {A. G.} and Kilin, {S. Ya} and Nizovtsev, {A. P.} and Kutsen, {S. A.} and Pushkarchuk, {V. A.} and Michels, {Dominik L.} and Dmitry Lyakhov and Kulchitsky, {V. A.}",

note = "KAUST Repository Item: Exported on 2022-05-23 Acknowledgements: 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{\textquoteright}s Ibex HPC. The authors thank the KAUST Supercomputing Core Lab team for assistance with execution tasks on Skylake nodes.",

year = "2022",

month = jan,

day = "1",

doi = "10.33581/1561-4085-2022-25-1-99-103",

language = "English (US)",

volume = "25",

pages = "99--103",

journal = "Nonlinear Phenomena in Complex Systems",

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Pushkarchuk, AL, Bezyazychnaya, TV, Potkin, VI, Dikusar, EA, Soldatov, AG, Kilin, SY, Nizovtsev, AP, Kutsen, SA, Pushkarchuk, VA, Michels, DL , Lyakhov, D & Kulchitsky, VA 2022, 'DFT Simulation of Geometry and Electronic Structure of Fullerenol–Cisplatin Conjugate as Agent of Cancer Therapy', Nonlinear Phenomena in Complex Systems, vol. 25, no. 1, pp. 99-103. https://doi.org/10.33581/1561-4085-2022-25-1-99-103

TY - JOUR

T1 - DFT Simulation of Geometry and Electronic Structure of Fullerenol–Cisplatin Conjugate as Agent of Cancer Therapy

AU - Pushkarchuk, A. L.

AU - Bezyazychnaya, T. V.

AU - Potkin, V. I.

AU - Dikusar, E. A.

AU - Soldatov, A. G.

AU - Kilin, S. Ya

AU - Nizovtsev, A. P.

AU - Kutsen, S. A.

AU - Pushkarchuk, V. A.

AU - Michels, Dominik L.

AU - Lyakhov, Dmitry

AU - Kulchitsky, V. A.

N1 - KAUST Repository Item: Exported on 2022-05-23 Acknowledgements: 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.

PY - 2022/1/1

Y1 - 2022/1/1

N2 - 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.

AB - 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.

UR - http://hdl.handle.net/10754/678104

UR - http://www.j-npcs.org/abstracts/vol2022/v25no1/v25no1p99.html

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U2 - 10.33581/1561-4085-2022-25-1-99-103

DO - 10.33581/1561-4085-2022-25-1-99-103

M3 - Article

SN - 1817-2458

VL - 25

SP - 99

EP - 103

JO - Nonlinear Phenomena in Complex Systems

JF - Nonlinear Phenomena in Complex Systems

IS - 1

ER -

DFT Simulation of Geometry and Electronic Structure of Fullerenol–Cisplatin Conjugate as Agent of Cancer Therapy

Abstract

Bibliographical note

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