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

El Kalai F., Cinar E. B., Lai C., Daoui S., Chelfi T., Allali M., ...More

JOURNAL OF MOLECULAR STRUCTURE, vol.1228, 2021 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 1228
  • Publication Date: 2021
  • Doi Number: 10.1016/j.molstruc.2020.129435
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
  • Keywords: Synthesis, Pyridazin-3(2h)-one, Crystal structure, DFT, Hirshfeld surface, Thermal analysis, Molecular docking, HIRSHFELD SURFACE-ANALYSIS, DENSITY-FUNCTIONAL THEORY, PYRIDAZINONE DERIVATIVES, ELECTRONIC EXCITATIONS, CHARGE-TRANSFER, EXCITED-STATES, GAS-PHASE, DESIGN, POTENT, INHIBITORS
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

In this study, we present the synthesis of novel pyridazin-3(2H)-one derivative namely (E)-4-(4-methylbenzy1)-6-styrylpyridazin-3(2H)-one (MBSP). The chemical structure of MBSP was characterized using spectroscopic techniques such as FT-IR, H-1 NMR, C-13 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, H-1- and C-13 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. (C) 2020 Elsevier B.V. All rights reserved.