N,N′-Diphenyldithiomalonodiamide: structural features, acidic properties, and in silico estimation of biological activity

The spectral characteristics of dithiomalondianilide (N,N′-diphenyldithiomalonodiamide) were studied, and the dissociation constant was determined by potentiometric titration. Quantum-chemical methods at the B3LYP-D3BJ/6-311+G (2d,p) level were used to calculate the molecular geometry and vibrationa...

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Главные авторы:	Dotsenko, V. V., Доценко, В. В., Aksenov, N. A., Аксенов, Н. А., Aksenova, I. V., Аксенова, И. В.
Формат:	Статья
Язык:	English
Опубликовано:	Pleiades journals 2021
Темы:	Potentiometric determination of the dissociation constant Tautomerism Calculated biological activity Dithiomalondianilide Methylene active thioamides
Online-ссылка:	https://dspace.ncfu.ru/handle/20.500.12258/18552
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id	ir-20.500.12258-18552
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spelling	ir-20.500.12258-185522025-02-12T13:18:11Z N,N′-Diphenyldithiomalonodiamide: structural features, acidic properties, and in silico estimation of biological activity Dotsenko, V. V. Доценко, В. В. Aksenov, N. A. Аксенов, Н. А. Aksenova, I. V. Аксенова, И. В. Potentiometric determination of the dissociation constant Tautomerism Calculated biological activity Dithiomalondianilide Methylene active thioamides The spectral characteristics of dithiomalondianilide (N,N′-diphenyldithiomalonodiamide) were studied, and the dissociation constant was determined by potentiometric titration. Quantum-chemical methods at the B3LYP-D3BJ/6-311+G (2d,p) level were used to calculate the molecular geometry and vibrational spectra of the most stable tautomeric forms of dithiomalondianilide. The bioavailability parameters were calculated, and possible protein targets were predicted by the protein ligand docking method. 2021-12-28T12:09:12Z 2021-12-28T12:09:12Z 2021 Статья Sinotsko, A. E., Bespalov, A. V., Pashchevskaya, N. V., Dotsenko, V. V., Aksenov, N. A., Aksenova, I. V. N,N′-Diphenyldithiomalonodiamide: structural features, acidic properties, and in silico estimation of biological activity // Russian Journal of General Chemistry. - 2021. - Том 91. - Выпуск 11. - Стр.: 2136 - 215. - DOI10.1134/S1070363221110037 http://hdl.handle.net/20.500.12258/18552 en Russian Journal of General Chemistry application/pdf application/pdf Pleiades journals
institution	СКФУ
collection	Репозиторий
language	English
topic	Potentiometric determination of the dissociation constant Tautomerism Calculated biological activity Dithiomalondianilide Methylene active thioamides
spellingShingle	Potentiometric determination of the dissociation constant Tautomerism Calculated biological activity Dithiomalondianilide Methylene active thioamides Dotsenko, V. V. Доценко, В. В. Aksenov, N. A. Аксенов, Н. А. Aksenova, I. V. Аксенова, И. В. N,N′-Diphenyldithiomalonodiamide: structural features, acidic properties, and in silico estimation of biological activity
description	The spectral characteristics of dithiomalondianilide (N,N′-diphenyldithiomalonodiamide) were studied, and the dissociation constant was determined by potentiometric titration. Quantum-chemical methods at the B3LYP-D3BJ/6-311+G (2d,p) level were used to calculate the molecular geometry and vibrational spectra of the most stable tautomeric forms of dithiomalondianilide. The bioavailability parameters were calculated, and possible protein targets were predicted by the protein ligand docking method.
format	Статья
author	Dotsenko, V. V. Доценко, В. В. Aksenov, N. A. Аксенов, Н. А. Aksenova, I. V. Аксенова, И. В.
author_facet	Dotsenko, V. V. Доценко, В. В. Aksenov, N. A. Аксенов, Н. А. Aksenova, I. V. Аксенова, И. В.
author_sort	Dotsenko, V. V.
title	N,N′-Diphenyldithiomalonodiamide: structural features, acidic properties, and in silico estimation of biological activity
title_short	N,N′-Diphenyldithiomalonodiamide: structural features, acidic properties, and in silico estimation of biological activity
title_full	N,N′-Diphenyldithiomalonodiamide: structural features, acidic properties, and in silico estimation of biological activity
title_fullStr	N,N′-Diphenyldithiomalonodiamide: structural features, acidic properties, and in silico estimation of biological activity
title_full_unstemmed	N,N′-Diphenyldithiomalonodiamide: structural features, acidic properties, and in silico estimation of biological activity
title_sort	n,n′-diphenyldithiomalonodiamide: structural features, acidic properties, and in silico estimation of biological activity
publisher	Pleiades journals
publishDate	2021
url	https://dspace.ncfu.ru/handle/20.500.12258/18552
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N,N′-Diphenyldithiomalonodiamide: structural features, acidic properties, and in silico estimation of biological activity

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