Synthesis of non-symmetric N-benzylbispidinol amides and study of their inhibitory activity against the main protease of the SARS-CoV-2 virus.

Autor: Dalinger, A. I., Baev, D. S., Yarovaya, O. I., Chirkova, V. Yu., Sharlaeva, E. A., Belenkaya, S. V., Shcherbakov, D. N., Salakhutdinov, N. F., Vatsadze, S. Z.
Předmět:
Zdroj: Russian Chemical Bulletin; Jan2023, Vol. 72 Issue 1, p239-247, 9p
Abstrakt: Based on the data obtained by molecular modeling of the non-covalent interaction of non-symmetric N-benzylbispidin-9-ol amides with the active site of the main protease 3CLpro of the SARS-CoV-2 virus, a series of compounds was synthesized, and their inhibitory activity against 3CLpro was studied and compared with that of the known inhibitor ML188 (IC50 = 1.56±0.55 µmol L−1). It was found that only compound 1g containing the 1,4-dihydroindeno[1,2-c]pyrazole fragment showed moderate activity (IC50 = 100±5.7µmol L−1) and was characterized by the highest calculated binding energy among the studied bispidine derivatives according to molecular docking data. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index
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