ArticleAngewandte Chemie (International ed. in English)2021
NMR Spectroscopy of the Main Protease of SARS-CoV-2 and Fragment-Based Screening Identify Three Protein Hotspots and an Antiviral Fragment.
Article in Angewandte Chemie (International ed. in English), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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Who cites it
18 citing papers in PubMed, 44 citations in OpenAlex.
- Recent Advances in the Design of Inhibitors Targeting the Viral Entry and Replication of the SARS-CoV-2 Virus, Driven by In Silico Approaches.Molecules (Basel, Switzerland) · 2026Review
- Slowly exchanging bound states of SARS-CoV-2 3CLStructural dynamics (Melville, N.Y.) · 2026Article
- Solution Domain Dynamics of Monomeric SARS-CoV‑2 Main Protease Revealed by Optimized NMR Residual Dipolar Coupling Measurements.ACS physical chemistry Au · 2026Article
- In Silico Optimization of Inhibitors of the 3-Chymotrypsin-like Protease of SARS-CoV-2.Life (Basel, Switzerland) · 2025Article
- NMR in the Age of Modern Biomedical Research and Drug Discovery.Journal of molecular biology · 2025Review
- Alpha-helices as alignment reporters in residual dipolar coupling analysis of proteins.Journal of biomolecular NMR · 2025Article
- 3-chymotrypsin-like protease in SARS-CoV-2.Bioscience reports · 2024Review
- NMR characterization and ligand binding site of the stem-loop 2 motif from the Delta variant of SARS-CoV-2.RNA (New York, N.Y.) · 2024Article
- Targeting the Main Protease (MACS chemical biology · 2024Article
- Review
- Novel dithiocarbamates selectively inhibit 3CL protease of SARS-CoV-2 and other coronaviruses.European journal of medicinal chemistry · 2023Article
- NMR Observation of Sulfhydryl Signals in SARS-CoV-2 Main Protease Aids Structural Studies.Chembiochem : a European journal of chemical biology · 2022Article
- The SARS-CoV-2 main protease (MMedComm · 2022Review
- Identification of Aloe-derived natural products as prospective lead scaffolds for SARS-CoV-2 main protease (MBioorganic & medicinal chemistry letters · 2022Article
- Inhibition of the main protease of SARS-CoV-2 (MComputational and structural biotechnology journal · 2022Review
- Insights into the structural properties of SARS-CoV-2 main protease.Current research in structural biology · 2022Article
- Allosteric Binding Sites of the SARS-CoV-2 Main Protease: Potential Targets for Broad-Spectrum Anti-Coronavirus Agents.Drug design, development and therapy · 2022Review
- NMR Spectroscopy of the Main Protease of SARS-CoV-2 and Fragment-Based Screening Identify Three Protein Hotspots and an Antiviral Fragment.Angewandte Chemie (International ed. in English) · 2021Article
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Authors and funding
13 authors at 2 institutions in 1 country.
Funding
Abstract
The main protease (3CLp) of the SARS-CoV-2, the causative agent for the COVID-19 pandemic, is one of the main targets for drug development. To be active, 3CLp relies on a complex interplay between dimerization, active site flexibility, and allosteric regulation. The deciphering of these mechanisms is a crucial step to enable the search for inhibitors. In this context, using NMR spectroscopy, we studied the conformation of dimeric 3CLp from the SARS-CoV-2 and monitored ligand binding, based on NMR signal assignments. We performed a fragment-based screening that led to the identification of 38 fragment hits. Their binding sites showed three hotspots on 3CLp, two in the substrate binding pocket and one at the dimer interface. F01 is a non-covalent inhibitor of the 3CLp and has antiviral activity in SARS-CoV-2 infected cells. This study sheds light on the complex structure-function relationships of 3CLp and constitutes a strong basis to assist in developing potent 3CLp inhibitors.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the Socratic graph.