Computer-aided design, synthesis and evaluation of new SARS-CoV-2 Mpro inhibitors based on 1,5,6,7-tetrahydro-4H-indazol-4-one scaffold

• Published in: Medicinal chemistry research Vol. 33; no. 1; pp. 151 - 163
• Main Authors: Piven, Yuri A., Zinovich, Veronica G., Shcherbakov, Dmitriy N., Chirkova, Varvara Yu, Belenkaya, Svetlana V., Puzanau, Raman M., Khlebnicova, Tatyana S., Lakhvich, Fedor A.
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.01.2024; Springer Nature B.V
• Subjects: Biochemistry; Biomedical and Life Sciences; Biomedicine; Bioorganic Chemistry; CAD; Computer aided design; Inorganic Chemistry; Mathematical analysis; Medicinal Chemistry; Molecular docking; Molecular dynamics; Original Research Article; Pharmacology/Toxicology; Protease inhibitors; Proteinase inhibitors; Severe acute respiratory syndrome coronavirus 2; Synthesis; indazol-4-ones; SARS-CoV-2; 1, 5, 6, 7-Tetrahydro-4; Molecular dynamics; 3CL; M; Molecular docking

A novel class of SARS-CoV-2 main protease (M pro ) inhibitors derived from 1,5,6,7-tetrahydro-4 H -indazol-4-ones was designed. Virtual screening based on molecular docking followed by molecular dynamics simulation and MM/GBSA calculations was used for selecting compounds for synthesis and an evalua...