Complexes of 1-(2-R(F, CH3, Cl)-phenyl)-1,4-dihydro-5H-tetrazole-5-thiones with cadmium chloride: Synthesis, molecular, crystal structures and computational investigation approach

New complex compounds (I) - (IV) were synthesized by the reaction of 1-(2-fluorofluorophenyl) -1,4-dihydro-5H-tetrazole-5-thione (HL1), 1-(2-methylphenyl)-1,4-dihydro-5H-tetrazole-5-thione (HL2) and 1-(2-chlorochlorophenyl)-1,4-dihydro-5H-tetrazole-5-thione (HL3) with cadmium chloride. By X-ray diffraction analysis, molecular and crystal structures of complexes (I), (II), (III) and (IV) are determined. (CIF files CCDC № 2,003,797 (I), 1,993,454 (II), 2,151,359 (III), 2,098,997 (IV)). Hirshfeld surface analysis, frontier orbital analysis, atomic charges, electrostatic potential, nonlinear optical properties, and natural bond analysis of all three‑cadmium metal-organic complexes were discussed. A molecular docking study was used to investigate compounds' binding and interactions with DNA molecules, which predicted compound I as the best binder at the DNA minor groove and demonstrated closed distance interactions. In a long run of molecular dynamics simulations, the compound I complex was also depicted with good dynamics. © 2022 Elsevier Inc.

Авторы
Askerov R.K. 1 , El Bakri Y. , Osmanov V.K.3 , Ahmad S.4 , Saravanan K.5 , Borisova G.N. 3 , Nazarov R.H.O.6 , Baranov E.V.7 , Fukin G.K.7 , Fukina D.G.8 , Khrustalev V.N. 9, 10 , Borisov A.V. 3
Издательство
Elsevier Inc.
Язык
Английский
Статус
Опубликовано
Номер
111791
Том
231
Год
2022
Организации
  • 1 Baku State University, Baku, Azerbaijan
  • 2 Department of Theoretical and Applied Chemistry, South Ural State University, Lenin prospect 76, Chelyabinsk, 454080, Russian Federation
  • 3 Alekseev State Technical University, Nizhny Novgorod, 603950, Russian Federation
  • 4 Department of Health and Biological Sciences, Abasyn University, Peshawar, 25000, Pakistan
  • 5 Faculty of Chemistry, University of Warsaw, Poland
  • 6 Institute of Сhemistry of Additives, Baku, Azerbaijan
  • 7 Razuvaev Institute of Organometallic Chemistry, Russian Academy of Sciences, Nizhny Novgorod, 603600, Russian Federation
  • 8 Lobachevskii State University, Nizhny Novgorod, 603022, Russian Federation
  • 9 Peoples' Friendship University of Russia (КГВТ Гтшмукышен), Moscow, 117198, Russian Federation
  • 10 Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, 119991, Russian Federation
Ключевые слова
1,4-dihydro-5H-tetrazole-5-thiones; Crystal structure; DFT calculations; Molecular docking; Molecular dynamics simulations; Polymeric complexes of cadmium(II)
Дата создания
06.07.2022
Дата изменения
06.07.2022
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/83603/
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