Zeolite A/ZnCl2 nanoparticles as a catalyst for eco-friendly synthesis of pyrazole-1- carbothioamides with docking validation as Covid-19 main protease (MPRO) inhibitor

ABSTRACT. The synthesized Zeolite A/ZnCl2 nanoparticles via the hydrothermal route were characterized using FTIR, XRD, and SEM/EDAX techniques. catalyst was used for eco-friendly synthesis of 4,5-dihydro-pyrazole-1-carbothioamide derivatives. Under solvent-free conditions, a multi-component reaction between hydrazine, isothiocyanate, chalcone done with prepared nano-catalyst as an inexpensive, recyclable, easy-to-get, nontoxic catalyst. molecular docking study explained that dihydro-1-carbothioamide pyrazoles can be considered COVID-19 main protease (Mpro) inhibitors. In order to investigate 3D conformation compounds synthesized, density functional theory (DFT) applied B3LYP hybrid 6-311++ G(d,p) basis set. This allowed us compounds' electronic charge transfer properties. this series compounds, derivative 30d showed lowest HOMO–LUMO energy gap.
 
 KEY WORDS: nanoparticles, Pyrazole-1-carbothioamides, Docking, SEM/EDX, HRTEM
 Bull. Chem. Soc. Ethiop. 2023, 37(2), 391-404. DOI: https://dx.doi.org/10.4314/bcse.v37i2.11