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

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.

Automated summary

This study presents the synthesis and characterization of a novel pyridazin-3(2H)-one derivative, along with a comparative analysis of its theoretical and experimental properties. The thermal stability of the compound was analyzed, revealing thermostability up to its melting point. In silico docking and ADME studies were conducted to investigate the potential therapeutic effects of the compound for COVID-19.