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In silico analyses of betulin: DFT studies, corrosion inhibition properties, ADMET prediction, and molecular docking with a series of SARS-CoV-2 and monkeypox proteins. / Burkhanova, Tatyana m.; Krysantieva, Alena; Babashkina, Maria et al.
In: Structural Chemistry, Vol. 34, No. 4, 01.08.2023, p. 1545-1556.

Research output: Contribution to journal › Article › peer-review

Harvard

Burkhanova, TM, Krysantieva, A, Babashkina, M, Konyaeva, I, Monina, LN, Goncharenko, A & Safin, D 2023, 'In silico analyses of betulin: DFT studies, corrosion inhibition properties, ADMET prediction, and molecular docking with a series of SARS-CoV-2 and monkeypox proteins', Structural Chemistry, vol. 34, no. 4, pp. 1545-1556. https://doi.org/10.1007/s11224-022-02079-8

APA

Burkhanova, T. M., Krysantieva, A., Babashkina, M., Konyaeva, I., Monina, L. N., Goncharenko, A., & Safin, D. (2023). In silico analyses of betulin: DFT studies, corrosion inhibition properties, ADMET prediction, and molecular docking with a series of SARS-CoV-2 and monkeypox proteins. Structural Chemistry, 34(4), 1545-1556. https://doi.org/10.1007/s11224-022-02079-8

Vancouver

Burkhanova TM, Krysantieva A, Babashkina M, Konyaeva I, Monina LN, Goncharenko A et al. In silico analyses of betulin: DFT studies, corrosion inhibition properties, ADMET prediction, and molecular docking with a series of SARS-CoV-2 and monkeypox proteins. Structural Chemistry. 2023 Aug 1;34(4):1545-1556. doi: 10.1007/s11224-022-02079-8

Author

Burkhanova, Tatyana m. ; Krysantieva, Alena ; Babashkina, Maria et al. / In silico analyses of betulin: DFT studies, corrosion inhibition properties, ADMET prediction, and molecular docking with a series of SARS-CoV-2 and monkeypox proteins. In: Structural Chemistry. 2023 ; Vol. 34, No. 4. pp. 1545-1556.

BibTeX

@article{c999345b14fa4ebf86fc5ccb866f60d6,
title = "In silico analyses of betulin: DFT studies, corrosion inhibition properties, ADMET prediction, and molecular docking with a series of SARS-CoV-2 and monkeypox proteins",
abstract = "We report detailed computational studies of betulin — a pentacyclic naturally occuring triterpene, which is a precursor for a broad family of biologically active derivatives. The structure, electronic, and optical properties of betulin were studied by the density functional theory (DFT) calculations in gas phase. The reactivity and the reactive centers of betulin were revealed through its global reactivity descriptors and molecular electrostatic potential (MEP). The DFT calculations were also applied to probe betulin as a potential corrosion inhibitor for some important metals used in implants. Electron charge transfer from the molecule of betulin to the surface of all the examined metals (Ti, Fe, Zr, Co, Cu, Cr, Ni, Mn, Mo, Zn, Al, W, Ag, Au) was revealed, of which the best results were obtained for Ni, Au and Co. Bioavailability, druggability as well as absorption, distribution, metabolism, excretion and toxicity (ADMET) properties of betulin were evaluated using the SwissADME, BOILED-Egg and ProTox-II tools. Molecular docking was applied to examine the influence of the title compound on a series of the SARS-CoV-2 proteins as well as one of the monkeypox proteins. It was established that betulin is active against all the applied proteins with the best binding affinity with papain-like protease (PLpro) and spike protein (native) of SARS-CoV-2. The title compound is also active against the studied monkeypox protein. Interaction of betulin with papain-like protease (PLpro) was studied using molecular dynamics simulations.",
author = "Burkhanova, {Tatyana m.} and Alena Krysantieva and Maria Babashkina and Irina Konyaeva and Monina, {Lyudmila N.} and Anastasiya Goncharenko and Damir Safin",
note = "This work was supported by state assignment of the Ministry of Science and Higher Education of the Russian Federation (Project Reg. No. 720000Ф.99.1.БЗ85AA13000).",
year = "2023",
month = aug,
day = "1",
doi = "10.1007/s11224-022-02079-8",
language = "English",
volume = "34",
pages = "1545--1556",
journal = "Structural Chemistry",
issn = "1040-0400",
publisher = "Kluwer Academic/Plenum Publishers",
number = "4",

}

RIS

TY - JOUR

T1 - In silico analyses of betulin: DFT studies, corrosion inhibition properties, ADMET prediction, and molecular docking with a series of SARS-CoV-2 and monkeypox proteins

AU - Burkhanova, Tatyana m.

AU - Krysantieva, Alena

AU - Babashkina, Maria

AU - Konyaeva, Irina

AU - Monina, Lyudmila N.

AU - Goncharenko, Anastasiya

AU - Safin, Damir

N1 - This work was supported by state assignment of the Ministry of Science and Higher Education of the Russian Federation (Project Reg. No. 720000Ф.99.1.БЗ85AA13000).

PY - 2023/8/1

Y1 - 2023/8/1

N2 - We report detailed computational studies of betulin — a pentacyclic naturally occuring triterpene, which is a precursor for a broad family of biologically active derivatives. The structure, electronic, and optical properties of betulin were studied by the density functional theory (DFT) calculations in gas phase. The reactivity and the reactive centers of betulin were revealed through its global reactivity descriptors and molecular electrostatic potential (MEP). The DFT calculations were also applied to probe betulin as a potential corrosion inhibitor for some important metals used in implants. Electron charge transfer from the molecule of betulin to the surface of all the examined metals (Ti, Fe, Zr, Co, Cu, Cr, Ni, Mn, Mo, Zn, Al, W, Ag, Au) was revealed, of which the best results were obtained for Ni, Au and Co. Bioavailability, druggability as well as absorption, distribution, metabolism, excretion and toxicity (ADMET) properties of betulin were evaluated using the SwissADME, BOILED-Egg and ProTox-II tools. Molecular docking was applied to examine the influence of the title compound on a series of the SARS-CoV-2 proteins as well as one of the monkeypox proteins. It was established that betulin is active against all the applied proteins with the best binding affinity with papain-like protease (PLpro) and spike protein (native) of SARS-CoV-2. The title compound is also active against the studied monkeypox protein. Interaction of betulin with papain-like protease (PLpro) was studied using molecular dynamics simulations.

AB - We report detailed computational studies of betulin — a pentacyclic naturally occuring triterpene, which is a precursor for a broad family of biologically active derivatives. The structure, electronic, and optical properties of betulin were studied by the density functional theory (DFT) calculations in gas phase. The reactivity and the reactive centers of betulin were revealed through its global reactivity descriptors and molecular electrostatic potential (MEP). The DFT calculations were also applied to probe betulin as a potential corrosion inhibitor for some important metals used in implants. Electron charge transfer from the molecule of betulin to the surface of all the examined metals (Ti, Fe, Zr, Co, Cu, Cr, Ni, Mn, Mo, Zn, Al, W, Ag, Au) was revealed, of which the best results were obtained for Ni, Au and Co. Bioavailability, druggability as well as absorption, distribution, metabolism, excretion and toxicity (ADMET) properties of betulin were evaluated using the SwissADME, BOILED-Egg and ProTox-II tools. Molecular docking was applied to examine the influence of the title compound on a series of the SARS-CoV-2 proteins as well as one of the monkeypox proteins. It was established that betulin is active against all the applied proteins with the best binding affinity with papain-like protease (PLpro) and spike protein (native) of SARS-CoV-2. The title compound is also active against the studied monkeypox protein. Interaction of betulin with papain-like protease (PLpro) was studied using molecular dynamics simulations.

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UR - https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=tsmetrics&SrcApp=tsm_test&DestApp=WOS_CPL&DestLinkType=FullRecord&KeyUT=000874463400002

U2 - 10.1007/s11224-022-02079-8

DO - 10.1007/s11224-022-02079-8

M3 - Article

VL - 34

SP - 1545

EP - 1556

JO - Structural Chemistry

JF - Structural Chemistry

SN - 1040-0400

IS - 4

ER -

ID: 43313069