Computational molecular docking and in silico ADMET prediction studies of pyrazole derivatives as Covid-19 main protease (MPRO) and papain-like protease (PLPRO) inhibitors
نویسندگان
چکیده
ABSTRACT. The inhibition of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease (Mpro) and papain-like (PLpro) prevents viral multiplications. Molecular docking, absorption, distribution, metabolism, excretion, toxicity (ADMET) studies pyrazole-indole molecules 6a, b, Schiff bases 8a, pyrazolo[1,5-a]pyrimidines 10a, b were performed done. Based on the molecular docking study verified that presented structures (6a, 6b, 8b, 10b) give promised attached bonds with active site in COVID-19 (Mpro). results silico ADMET prediction revealed these compounds may be considered candidates for discovery or development new series drugs.
 
 KEY WORDS: Pyrazole, Fused pyrazole, bases, COVID-19, Computational studies
 Bull. Chem. Soc. Ethiop. 2023, 37(2), 449-461. DOI: https://dx.doi.org/10.4314/bcse.v37i2.14
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ژورنال
عنوان ژورنال: Bulletin of The Chemical Society of Ethiopia
سال: 2022
ISSN: ['1011-3924', '1726-801X']
DOI: https://doi.org/10.4314/bcse.v37i2.14