Synthesis, spectroscopy, crystal structure, TGA/DTA study, DFT and molecular docking investigations of ( E )-4-(4-methylbenzyl)-6-styrylpyridazin-3( 2H )-one.

Autor: Kalai FE; Laboratory of Applied Chemistry and Environment (LCAE), Department of Chemistry, Faculty of Sciences, Mohammed I University, Oujda 60000, Morocco., Çınar EB; Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, 55139, Samsun, Turkey., Lai CH; Department of Medical Applied Chemistry, Chung Shan Medical University, Taichung 40241, Taiwan.; Department of Medical Education, Chung Shan Medical University Hospital, 402 Taichung, Taiwan., Daoui S; Laboratory of Applied Chemistry and Environment (LCAE), Department of Chemistry, Faculty of Sciences, Mohammed I University, Oujda 60000, Morocco., Chelfi T; Laboratory of Applied Chemistry and Environment (LCAE), Department of Chemistry, Faculty of Sciences, Mohammed I University, Oujda 60000, Morocco., Allali M; Institute of Nursing Professions and Health Techniques Fez, EL Ghassani Hospital, Fez 30000, Morocco., Dege N; Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, 55139, Samsun, Turkey., Karrouchi K; Laboratory of Analytical Chemistry and Bromatology, Faculty of Medicine and Pharmacy, Mohammed V University, Rabat, Morocco., Benchat N; Laboratory of Applied Chemistry and Environment (LCAE), Department of Chemistry, Faculty of Sciences, Mohammed I University, Oujda 60000, Morocco.
Jazyk: angličtina
Zdroj: Journal of molecular structure [J Mol Struct] 2021 Mar 15; Vol. 1228, pp. 129435. Date of Electronic Publication: 2020 Oct 10.
DOI: 10.1016/j.molstruc.2020.129435
Abstrakt: In this study, we present the synthesis of novel pyridazin-3( 2H )-one derivative namely ( E )-4-(4-methylbenzyl)-6-styrylpyridazin-3( 2H )-one ( MBSP ). The chemical structure of MBSP was characterized using spectroscopic techniques such as FT-IR, 1 H NMR, 13 C NMR, UV-Vis, ESI-MS, and finally, the structure was confirmed by single X-ray diffraction studies. The DFT calculation was performed to compare the gas-phase geometry of the title compound to the solid-phase structure of the title compound. Furthermore, a comparative study between theoretical UV-Vis, IR, 1 H- and 13 C NMR spectra of the studied compound and experimental ones have been carried out. The thermal behavior and stability of the compound were analyzed by using TGA and DTA techniques which revealed that the compound is thermostable up to its melting point. Finally, the in silico docking and ADME studies are performed to investigate whether MBSP is a potential therapeutic for COVID-19.
Competing Interests: All authors declare that there are no conflicts of interest.
(© 2020 Elsevier B.V. All rights reserved.)
Databáze: MEDLINE
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