scholarly journals Quantum-chemical modeling of cortisone-fullerenol agents of cancer therapy

2021 ◽  
Vol 57 (4) ◽  
pp. 400-407
Author(s):  
E. A. Dikusar ◽  
A. L. Pushkarchuk ◽  
T. V. Bezyazychnaya ◽  
E. A. Akishina ◽  
A. G. Soldatov ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Malignant Tumors ◽  
The Body ◽  
Neutron Capture Therapy ◽  
Quantum Chemical Simulation ◽  
Chemical Modeling ◽  
Radioactive Nuclides ◽  
Tumor Tissues ◽  
Chemical Simulation ◽  
Very High

In order to therapeutically destroy oncological neoplasms, chemotherapy or radiotherapy is usually applied, and in isotope medicine – short-lived radio nuclides are injected into the tumor (59Fe, 90Y, 95Zr, 99mTc, 106Ru, 114*In, 147Eu, 148Eu, 155Eu, 170Tm, 188Re, 210Po, 222Rn, 230U, 237Pu, 240Cm, 241Cm, 253Es). Binary (or neutron capture) therapy is a technology developed for the selective effect on malignant tumors using drugs that are tropic to tumors and contain non-radioactive nuclides (10B, 113Cd, 157Gd at al.). Triadic therapy involves the sequential introduction into the body of a combination of two or more separately inactive and harmless components, which are tropic to tumor tissues and capable of selectively accumulating in them or chemically interacting with each other and destroying tumor neoplasms under the action of certain sensitizing external influences. The aim of this work is quantum-chemical simulation of the electronic structure and analysis of the thermodynamic stability of new cortisone-fullerenol agents for the treatment of tumor neoplasms. The need for preliminary studies of modeling such objects is due to the very high labor intensity, cost and complexity of their practical production.

scholarly journals Quantum-chemical modeling of methotrexate fullerenol radionuclide agents for cancer therapy

2019 ◽  
Vol 55 (2) ◽  
pp. 163-170
Author(s):  
E. A. Dikusar ◽  
A. L. Pushkarchuk ◽  
T. V. Bezyazychnaya ◽  
V. I. Potkin ◽  
A. G. Soldatov ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Malignant Tumors ◽  
Quantum Chemical Modeling ◽  
Labor Intensity ◽  
Chemical Modeling ◽  
Selective Effect ◽  
Radioactive Nuclides ◽  
Tumor Tissues ◽  
Sequential Administration ◽  
Very High

In order to therapeutically destroy cancer neoplasms, chemotherapy or radiotherapy are commonly used. In the isotope medicine, however, medical isotopes of the short-lived radionuclides are injected into the tumor (59Fe, 90Y, 95Zr, 99mTc, 106Ru, 114*In, 147Eu, 148Eu, 155Eu, 170Tm, 188Re, 210Po, 222Rn, 230U, 237Pu, 240Cm, 241Cm, 253Es). Binary, or neutroncapturing, technology is a technology developed for the selective effect on malignant tumors and using a tropic to tumors preparations containing non-radioactive nuclides (10B, 113Cd, 157Gd et. al.). Triadic technology is a sequential administration of a combination of two or more separately inactive and harmless components tropic to tumor tissues that can selectively accumulate in them or react with each other to destroy tumors under certain external impacts. The aim of this work is the quantum-chemical modeling of the electronic structure and the analysis of the thermodynamic stability of the new methotrexate containing nanoscale fullerenolic radionuclide tumor-fghting agents. The need for preliminary studies on modeling of such objects is caused by the very high labor intensity, cost and complexity of their practical preparation.

scholarly journals PROSPECTS FOR CREATING RADON CONTAINING AGENTS IN RADIONUCLIDE THERAPY

2021 ◽  
Vol 93 (3) ◽  
pp. 64-72
Author(s):  
E. A. Dikusar ◽  
A.L. Pushkarchuk ◽  
T.V. Bezyazychnaya ◽  
E.A. Akishina ◽  
A.G. Soldatov ◽  
...  
Keyword(s):  
Amino Acids ◽  
Electronic Structure ◽  
Quantum Chemical ◽  
Radionuclide Therapy ◽  
Heterocyclic Compounds ◽  
The Body ◽  
Quantum Chemical Simulation ◽  
Nucleic Bases ◽  
Oncological Diseases ◽  
Chemical Simulation

One of the methods for treating oncological diseases is application of short-lived radionuclides. Existing risks of intoxication and radioactive contamination can be eliminated by introduction of a short-lived radon isotope into a hard strong fullerene coat. To increase the effectiveness of these drugs it is promising to introduce structural fragments of amino acids, peptides, steroid hormones, nucleic bases or heterocyclic compounds being able to accumulate exactly in tumoral but not in healthy tissues of the body. The article presents data on quantum-chemical simulation of electronic structure and thermodynamic stability of fullerenol radon-containing agents of radionuclide therapy on the example of a model cortisonefullerenol bioconjugate.

Kinetic resolution of racemic 6-substituted 1,2,3,4-tetrahydroquinaldines with chiral acyl chlorides. Experiment and quantum chemical simulation

2021 ◽  
Vol 70 (5) ◽  
pp. 890-899
Author(s):  
E. N. Chulakov ◽  
M. A. Korolyova ◽  
L. Sh. Sadretdinova ◽  
A. A. Tumashov ◽  
M. I. Kodess ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Kinetic Resolution ◽  
Quantum Chemical Simulation ◽  
Acyl Chlorides ◽  
Chemical Simulation

Quantum-chemical simulation of unit process for the oxidation reactions of ethylene and its derivatives invoving 1O2 (1Δg)

2016 ◽  
Vol 61 (10) ◽  
pp. 1257-1261 ◽  
Author(s):  
N. N. Breslavskaya ◽  
S. P. Dolin ◽  
A. A. Markov ◽  
T. Yu. Mikhailova ◽  
N. I. Moiseeva ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Simulation ◽  
Oxidation Reactions ◽  
Unit Process ◽  
Chemical Simulation

scholarly journals Влияние азотного допирования и механического напряжения на адсорбционную способность графдиена

2019 ◽  
Vol 61 (2) ◽  
pp. 405
Author(s):  
И.Ю. Долинский ◽  
К.С. Гришаков ◽  
В.С. Прудковский
Keyword(s):  
Mechanical Stress ◽  
Adsorption Capacity ◽  
Atomic Hydrogen ◽  
Quantum Chemical ◽  
Adsorption Properties ◽  
Quantum Chemical Simulation ◽  
Nitrogen Doped ◽  
Chemical Simulation ◽  
Mechanical Stretching

AbstractThe quantum chemical simulation of adsorption of atomic hydrogen on pristine and nitrogen-doped graphdienes has been performed. The preferential sites, adsorption on which is most energetically beneficial, are indicated. The nitrogen presence is shown to substantially increase the adsorption capacity of the sheet. A capacity of the nitrogen-doped graphdiene to be reversibly stretched by 4% under action of external mechanical stress is demonstrated. A mechanical stretching is found to enable the control of the adsorption properties of pristine and also doped graphdienes.

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