ArticleScientific reports2021
Comprehensive virtual screening of 4.8 k flavonoids reveals novel insights into allosteric inhibition of SARS-CoV-2 M
Article in Scientific reports, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 26 papers.
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Who cites it
26 citing papers in PubMed, 44 citations in OpenAlex.
- Integrated Computational Study Prioritizes Drug-like Para-Flavonoids as Candidate SARS-CoV-2 MCurrent issues in molecular biology · 2026Article
- MarinePharmaceuticals (Basel, Switzerland) · 2026Article
- Identification of SARS-CoV-2 3CLpro inhibitors from marine actinomycetes through integrated phylogeny-based metabolomics with functional screening and bioinformatic analysis.Scientific reports · 2025Article
- Biophysics of SARS-CoV-2 spike protein's receptor-binding domain interaction with ACE2 and neutralizing antibodies: from computation to functional insights.Biophysical reviews · 2025Review
- Virtual screening of flavonoids as potential RIPK1 inhibitors for neurodegeneration therapy.PeerJ · 2024Article
- A potential allosteric inhibitor of SARS-CoV-2 main protease (MFrontiers in molecular biosciences · 2024Article
- Article
- Design of Potent Inhibitors Targeting the Main Protease of SARS-CoV-2 Using QSAR Modeling, Molecular Docking, and Molecular Dynamics Simulations.Pharmaceuticals (Basel, Switzerland) · 2023Article
- Autochthonous Peruvian Natural Plants as Potential SARS-CoV-2 MPharmaceuticals (Basel, Switzerland) · 2023Article
- Further quantitative in silico analysis of SARS-CoV-2 S-RBD Omicron BA.4, BA.5, BA.2.75, BQ.1, and BQ.1.1 transmissibility.Talanta · 2023Article
- Integrated Computational Approaches for Inhibiting Sex Hormone-Binding Globulin in Male Infertility by Screening Potent Phytochemicals.Life (Basel, Switzerland) · 2023Article
- Dual-Reporter System for Real-Time Monitoring of SARS-CoV-2 Main Protease Activity in Live Cells Enables Identification of an Allosteric Inhibition Path.ACS bio & med chem Au · 2022Article
- Critical Review of Plant-Derived Compounds as Possible Inhibitors of SARS-CoV-2 Proteases: A Comparison with Experimentally Validated Molecules.ACS omega · 2022Review
- Acriflavine and proflavine hemisulfate as potential antivirals by targeting MBioorganic chemistry · 2022Article
- Promising SARS-CoV-2 main protease inhibitor ligand-binding modes evaluated using LB-PaCS-MD/FMO.Scientific reports · 2022Article
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- Commercially Available Flavonols Are Better SARS-CoV-2 Inhibitors than Isoflavone and Flavones.Viruses · 2022Article
- Identification of Aloe-derived natural products as prospective lead scaffolds for SARS-CoV-2 main protease (MBioorganic & medicinal chemistry letters · 2022Article
- Identifying RO9021 as a Potential Inhibitor of PknG fromACS omega · 2022Article
- Article
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Authors and funding
9 authors at 3 institutions in 1 country.
Funding
Abstract
SARS-CoV-2 main protease is a common target for inhibition assays due to its high conservation among coronaviruses. Since flavonoids show antiviral activity, several in silico works have proposed them as potential SARS-CoV-2 main protease inhibitors. Nonetheless, there is reason to doubt certain results given the lack of consideration for flavonoid promiscuity or main protease plasticity, usage of short library sizes, absence of control molecules and/or the limitation of the methodology to a single target site. Here, we report a virtual screening study where dorsilurin E, euchrenone a11, sanggenol O and CHEMBL2171598 are proposed to inhibit main protease through different pathways. Remarkably, novel structural mechanisms were observed after sanggenol O and CHEMBL2171598 bound to experimentally proven allosteric sites. The former drastically affected the active site, while the latter triggered a hinge movement which has been previously reported for an inactive SARS-CoV main protease mutant. The use of a curated database of 4.8 k flavonoids, combining two well-known docking software (AutoDock Vina and AutoDock4.2), molecular dynamics and MMPBSA, guaranteed an adequate analysis and robust interpretation. These criteria can be considered for future screening campaigns against SARS-CoV-2 main protease.
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Registered trials
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