ArticleSLAS discovery : advancing life sciences R & D2020
Discovery of Drug-Like Ligands for the Mac1 Domain of SARS-CoV-2 Nsp3.
Article in SLAS discovery : advancing life sciences R & D, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 30 papers.
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Who cites it
30 citing papers in PubMed, 42 citations in OpenAlex.
- Derivatives of MOPS: promising scaffolds for SARS coronaviruses Macro domain-targeted inhibition.The FEBS journal · 2025Article
- Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.Science advances · 2025Article
- Interferon-induced ADP-ribosylation: technical developments driving ICAB discovery.Bioscience reports · 2025Review
- Protein-adaptive differential scanning fluorimetry using conformationally responsive dyes.Nature biotechnology · 2025Article
- SARS-CoV-2 outbreak: role of viral proteins and genomic diversity in virus infection and COVID-19 progression.Virology journal · 2024Review
- Article
- An Update on the Current State of SARS-CoV-2 Mac1 Inhibitors.Pathogens (Basel, Switzerland) · 2023Review
- SARS-CoV-2 Mac1 is required for IFN antagonism and efficient virus replication in cell culture and in mice.Proceedings of the National Academy of Sciences of the United States of America · 2023Article
- SARS-CoV-2 Mac1 is required for IFN antagonism and efficient virus replication in mice.bioRxiv : the preprint server for biology · 2023Article
- Discovery and Development Strategies for SARS-CoV-2 NSP3 Macrodomain Inhibitors.Pathogens (Basel, Switzerland) · 2023Article
- Design, synthesis and evaluation of inhibitors of the SARS-CoV-2 nsp3 macrodomain.Bioorganic & medicinal chemistry · 2022Article
- Discovery of compounds that inhibit SARS-CoV-2 Mac1-ADP-ribose binding by high-throughput screening.Antiviral research · 2022Article
- Intracellular mono-ADP-ribosyltransferases at the host-virus interphase.Cellular and molecular life sciences : CMLS · 2022Review
- The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and X-ray diffraction at room temperature.bioRxiv : the preprint server for biology · 2022Article
- Structural biology of SARS-CoV-2: open the door for novel therapies.Signal transduction and targeted therapy · 2022Review
- The Conserved Macrodomain Is a Potential Therapeutic Target for Coronaviruses and Alphaviruses.Pathogens (Basel, Switzerland) · 2022Article
- A molecular toolbox for ADP-ribosyl binding proteins.Cell reports methods · 2021Article
- Recent advances in drug repurposing using machine learning.Current opinion in chemical biology · 2021Review
- Global variation in SARS-CoV-2 proteome and its implication in pre-lockdown emergence and dissemination of 5 dominant SARS-CoV-2 clades.Infection, genetics and evolution : journal of molecular epidemiology and evolutionary genetics in infectious diseases · 2021Article
- Host ADP-ribosylation and the SARS-CoV-2 macrodomain.Biochemical Society transactions · 2021Review
Corrections and comments
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Authors and funding
7 authors at 1 institution in 1 country.
Funding
Abstract
Small molecules that bind the SARS-CoV-2 nonstructural protein 3 Mac1 domain in place of ADP-ribose could be useful as molecular probes or scaffolds for COVID-19 antiviral drug discovery because Mac1 has been linked to the ability of coronaviruses to evade cellular detection. A high-throughput assay based on differential scanning fluorimetry (DSF) was therefore optimized and used to identify possible Mac1 ligands in small libraries of drugs and drug-like compounds. Numerous promising compounds included nucleotides, steroids, β-lactams, and benzimidazoles. The main drawback to this approach was that a high percentage of compounds in some libraries were found to influence the observed Mac1 melting temperature. To prioritize DSF screening hits, the shapes of the observed melting curves and initial assay fluorescence were examined, and the results were compared with virtual screens performed using AutoDock Vina. The molecular basis for alternate ligand binding was also examined by determining a structure of one of the hits, cyclic adenosine monophosphate, with atomic resolution.
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Registered trials
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 OpenQuestion graph.