Synthesis and Virtual Screening of Pyrazolothiazole Conjugates as Promising SARS‐CoV‐2 Inhibitors
Amal F. Seliem · ChemistrySelect · 2023
Abstract The current coronavirus outbreak has highlighted the significance of continuing to develop novel antiviral agents. The SARS‐CoV‐2 main protease (Mpro), essential for virus replication, has been recognized as a potential target for developing novel COVID‐19 therapeutics. Herein, we report synthesizing a series of pyrazolothiazole conjugates andin silicomolecular docking screening of their interactions with the COVID‐19 protease 6LU7 protein. The new hybrids were obtained by condensing substituted pyrazole‐4‐carbaldehyde withN‐phenyl‐hydrazinecarbothioamide and subsequent refluxing with selected α‐haloketones in a basic medium. The structures of the novel pyrazolothiazoles were fully verified by FTIR,1H NMR,13C NMR, and elemental analyses. Molecular docking and free energy analyses using the MM/GBSA approach revealed that5 a–cand7 a–cformed stable interactions within the protease 6LU7 pocket, thus, could be potential inhibitors of SARS‐CoV‐2.