Ursane hybrids with 5-amino-1,2,3,4-thiatriazole, 1-tetrazole-5-thione, and 1-tetrazole-5-amines and study of their inhibition of main SARS-CoV-2 protease

• Published in: Steroids Vol. 220; p. 109638
• Main Authors: Popov, Sergey A., Shults, Elvira E., Baev, Dmitry S., Chirkova, Varvara Yu, Volosnikova, Ekaterina A., Belenkaya, Svetlana V., Shcherbakov, Dmitry N., Pokrovsky, Mikhail.A., Hamad, Mohammad S., Pokrovsky, Andrey G.
• Format: Journal Article
• Language: English
• Published: United States Elsevier Inc 01.08.2025
• Subjects: Amines - chemistry; Amines - pharmacology; Antiviral Agents - chemical synthesis; Antiviral Agents - chemistry; Antiviral Agents - pharmacology; Coronavirus 3C Proteases - antagonists & inhibitors; Coronavirus 3C Proteases - chemistry; Coronavirus 3C Proteases - metabolism; Covalent bonding; COVID-19 Drug Treatment; Humans; Molecular docking; Molecular Docking Simulation; Protease Inhibitors - chemical synthesis; Protease Inhibitors - chemistry; Protease Inhibitors - pharmacology; SARS-CoV-2 - drug effects; SARS-CoV-2 - enzymology; SARS-CoV-2 protease; Tetrazole; Tetrazoles - chemistry; Tetrazoles - pharmacology; Thione; Thiones - chemistry; Thiones - pharmacology; Triterpenes - chemistry; Triterpenes - pharmacology; Ursane hybrid; Ursane hybrid; Covalent bonding; SARS-CoV-2 protease; Thione; Tetrazole; Molecular docking

•New ursane hybrids with tetrazole and 5-aminothiatriazoles were synthesized.•New compounds were tested in vitro for SARS-CoV-2 3CLpro inhibition.•Hybrids with 1-tetrazol-5-thione inhibited 3CLpro and were non-toxic for Vero cells.•Molecular docking assumed a disulfide bonding between tetrazole-thio...