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Computational molecular docking and in silico ADMET prediction studies of pyrazole derivatives as Covid-19 main protease (MPRO) and papain-like protease (PLPRO) inhibitors

Tamer K. Khatab
Ashraf S. Hassan


ABSTRACT. The inhibition of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease (Mpro) and papain-like protease (PLpro) prevents viral multiplications. Molecular docking, absorption, distribution, metabolism, excretion, and toxicity (ADMET) studies of pyrazole-indole molecules 6a, b, Schiff bases 8a, b, and pyrazolo[1,5-a]pyrimidines 10a, b were performed and done. Based on the molecular docking study verified that the presented structures (6a, 6b, 8a, 8b, 10a, and 10b) give promised attached bonds with the active site in the COVID-19 main protease (Mpro). The results of in silico ADMET prediction study revealed that these compounds may be considered candidates for the discovery or development of new series of COVID-19 drugs.


KEY WORDS: Pyrazole, Fused pyrazole, Schiff bases, COVID-19, Molecular docking, Computational studies


Bull. Chem. Soc. Ethiop. 2023, 37(2), 449-461.