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Non covalent interactions analysis and spectroscopic characterization combined with molecular docking study of N′-(4-Methoxybenzylidene)-5-phenyl-1H-pyrazole-3-carbohydrazide

Описание

Тип публикации: статья из журнала

Год издания: 2022

Идентификатор DOI: 10.1016/j.jksus.2021.101778

Ключевые слова: anti-microbial, anti-tubercular, ft-ir, hydrogen bonding interaction, nlo

Аннотация: The structure, spectroscopic features, and pharmaceutical effect of N′-(4-Methoxybenzylidene)-5-phenyl-1H-pyrazole-3-carbohydrazide (MBPPC) has been studied by DFT modeling, X-ray diffraction, FT-IR, 1H and 13C NMR, and molecular docking investigation. Molecular structure analysis was carried out using DFT calculation. Then, the loПоказать полностьюw RMSD value indicates the good agreement between calculated and observed data. In order to understand the electronic charge transition, the electron difference density technical was performed. 1H and 13C NMR spectra were recorded in the region of 0–15 and 5–225 ppm, respectively, and FT-IR spectrum of MBPPC was obtained from 4000 to 500 cm−1. Electronic structure characteristics were achieved at the level of B3LYP/6-311+G(2d,p). Inter and intramolecular interactions are discussed by topological (AIM, RDG) and Hirshfeld surface analyses. TD-DFT calculations were conducted to reveal molecular orbital based reactivity characteristics and nonlinear optical features up to third order. In addition, thanks to the broad biological field of compounds based on pyrazole and hydrazone groups, molecular docking of the title compound was carried out to study their clinical activities. Docking simulation shows the potential of MBPPC against Vibrio cholera, Mycobacterium tuberculosis, and estrogen receptor. © 2021 The Authors

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Издание

Журнал: Journal of King Saud University - Science

Выпуск журнала: Vol. 34, Is. 2

Номера страниц: 101778

ISSN журнала: 10183647

Издатель: Elsevier B.V.

Персоны

  • Sagaama A. (University of Monastir, Laboratory of Quantum and Statistical Physics (LR18ES18), Faculty of Sciences, Monastir, 5079, Tunisia)
  • Issaoui N. (University of Monastir, Laboratory of Quantum and Statistical Physics (LR18ES18), Faculty of Sciences, Monastir, 5079, Tunisia)
  • Bardak F. (Department of Physics, Faculty of Art and Sciences, Manisa Celal Bayar University, Manisa, Turkey)
  • Al-Dossary O. (Department of Physics and Astronomy, College of Science, King Saud University, PO Box 2455, Riyadh, 11451, Saudi Arabia)
  • Kazachenko A.S. (Institute of Chemistry and Chemical Technology SB RAS, Federal Research Center “Krasnoyarsk Science Center SB RAS”, Akademgorodok, 50/24, Krasnoyarsk, 660036, Russian Federation, Siberian Federal University, Svobodny av., 79, Krasnoyarsk, 660041, Russian Federation)
  • Karrouchi K. (Laboratory of Analytical Chemistry and Bromatology, Faculty of Medicine and Pharmacy, Mohammed V University, Rabat, Morocco)
  • Atac A. (Department of Physics, Faculty of Art and Sciences, Manisa Celal Bayar University, Manisa, Turkey)
  • Wojcik M.J. (Faculty of Chemistry, Jagiellonian University, 30-387 Krakow, Gronostajowa 2, Poland)

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