New 2,4-dihydro-1H-1,2,4-triazole-3-selones and 3,3'-di(4H-1,2,4-triazolyl)diselenides. Synthesis, biological evaluation and in silico studies as antibacterial and fungicidal agents

The reaction of aromatic ring-substituted isoselenocyanates with 2-thiopheacetic and 4-pyridinecarboxylic acid hydrazides yielded selenosemicarbazides which were further converted into previously unknown 1,2,4-triazole-3-selones and 3,3'-di(4H-1, 2,4-triazolyl)diselenides. The structures of the obtained compounds were studied by NMR spectroscopy, IR spectroscopy and high-resolution mass spectroscopy (HR-MS). The bactericidal and fungicidal activity of some obtained compounds was evaluated in molecular modeling studies such as docking and simulation studies. The compound 3ba was reported as the most promising compound to show robust binding energy with different antibacterial and antifungal compounds. The compounds were observed in strong hydrophilic and hydrophobic interactions and remained in stable binding conformation with the receptor enzymes. Furthermore, the interatomic interaction energies were dominated by Van der Waals and electrostatic energies indicating the formation of stable complexes.

Авторы
Askerov R.K. 1 , Osmanov V.K.3 , Bakri Y.E. 2 , Chipinsky E.V.3 , Ahmad Sajjad2 , Matsulevich Z.V. 3 , Borisova G.N. 3 , Kuzina O.V.3 , Khrustalev V.N. 5 , Peregudov A.S. 6 , Chizhov Alexander7 , Magerramov A.M. 1 , Al-salahi Rashad , Borisov A.V. 3
Журнал
Издательство
Academic Press Inc.
Язык
Английский
Страницы
106896
Статус
Опубликовано
Том
141
Год
2023
Организации
  • 1 Baku State University
  • 2 Nizhny Novgorod State Technical University n.a. R.E. Alekseev
  • 3 South Ural State University
  • 4 Peoples' Friendship University of Russia (RUDN)
  • 5 A.N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences
  • 6 N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
  • 7 College of Pharmacy, King Saud University
Ключевые слова
1,2,4-triazole-3-selones; 3,3′-di(4H-1,2,4-triazolyl)diselenides; bactericidal and fungicidal activity; docking study; NMR-spectroscopy
Дата создания
28.12.2023
Дата изменения
28.12.2023
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/105411/
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Другие записи

Кравченко Н.В.
Коммуникативные коды в межкультурном пространстве как средство формирования общегуманитарных компетенций человека нового поколения. "КДУ", "Добросвет". 2023. С. 574-587