ArticleScientific reports2020
Conserved interactions required for inhibition of the main protease of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2).
Article in Scientific reports, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 34 papers.
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Who cites it
34 citing papers in PubMed.
- Head-to-Tail Cyclization and D-Amino Acid Substitution Redesign the Biological Activities of a Naturally Occurring Amphibian Peptide.Molecules (Basel, Switzerland) · 2026Article
- Computational Evaluation of Multitarget Capabilities of Phenylethanoid Glycosides Against SARS-CoV-2's 3CLPharmaceuticals (Basel, Switzerland) · 2026Article
- Unbiased cleavage site prediction uncovers viral antagonism of host innate immunity by SARS-CoV-2 3C-like protease.JCI insight · 2026Article
- Article
- Molecular Recognition of SARS-CoV-2 Mpro Inhibitors: Insights from Cheminformatics and Quantum Chemistry.Molecules (Basel, Switzerland) · 2025Article
- Docking heparan sulfate-based ligands as a promising inhibitor for SARS-CoV-2.Journal of molecular modeling · 2024Article
- Revealing SARS-CoV-2 MComputational and structural biotechnology journal · 2024Article
- Taming the storm: potential anti-inflammatory compounds targeting SARS-CoV-2 MPro.Inflammopharmacology · 2024Review
- Review
- A novel class of broad-spectrum active-site-directed 3C-like protease inhibitors with nanomolar antiviral activity against highly immune-evasive SARS-CoV-2 Omicron subvariants.Emerging microbes & infections · 2023Article
- Covalent Inhibitors from Saudi Medicinal Plants Target RNA-Dependent RNA Polymerase (RdRp) of SARS-CoV-2.Viruses · 2023Article
- The H163A mutation unravels an oxidized conformation of the SARS-CoV-2 main protease.Nature communications · 2023Article
- Novel dithiocarbamates selectively inhibit 3CL protease of SARS-CoV-2 and other coronaviruses.European journal of medicinal chemistry · 2023Article
- Thermal Titration Molecular Dynamics (TTMD): Not Your Usual Post-Docking Refinement.International journal of molecular sciences · 2023Article
- Quinazolinone-Peptido-Nitrophenyl-Derivatives as Potential Inhibitors of SARS-CoV-2 Main Protease.Viruses · 2023Article
- Garbage in, garbage out: how reliable training data improved a virtual screening approach against SARS-CoV-2 MPro.Frontiers in pharmacology · 2023Article
- Computational exploration of the dual role of the phytochemical fortunellin: Antiviral activities against SARS-CoV-2 and immunomodulatory abilities against the host.Computers in biology and medicine · 2022Article
- Discovery of novel SARS-CoV-2 inhibitors targeting the main protease MAntiviral research · 2022Article
- A ricin-based peptide BRIP from Hordeum vulgare inhibits MScientific reports · 2022Article
- Engineering of 2D nanomaterials to trap and kill SARS-CoV-2: a new insight from multi-microsecond atomistic simulations.Drug delivery and translational research · 2022Article
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Authors and funding
11 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The COVID-19 pandemic caused by the SARS-CoV-2 requires a fast development of antiviral drugs. SARS-CoV-2 viral main protease (Mpro, also called 3C-like protease, 3CLpro) is a potential target for drug design. Crystal and co-crystal structures of the SARS-CoV-2 Mpro have been solved, enabling the rational design of inhibitory compounds. In this study we analyzed the available SARS-CoV-2 and the highly similar SARS-CoV-1 crystal structures. We identified within the active site of the Mpro, in addition to the inhibitory ligands' interaction with the catalytic C145, two key H-bond interactions with the conserved H163 and E166 residues. Both H-bond interactions are present in almost all co-crystals and are likely to occur also during the viral polypeptide cleavage process as suggested from docking of the Mpro cleavage recognition sequence. We screened in silico a library of 6900 FDA-approved drugs (ChEMBL) and filtered using these key interactions and selected 29 non-covalent compounds predicted to bind to the protease. Additional screen, using DOCKovalent was carried out on DrugBank library (11,414 experimental and approved drugs) and resulted in 6 covalent compounds. The selected compounds from both screens were tested in vitro by a protease activity inhibition assay. Two compounds showed activity at the 50 µM concentration range. Our analysis and findings can facilitate and focus the development of highly potent inhibitors against SARS-CoV-2 infection.
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