ArticleFrontiers in molecular biosciences2020
Discovery of Potential Flavonoid Inhibitors Against COVID-19 3CL Proteinase Based on Virtual Screening Strategy.
Article in Frontiers in molecular biosciences, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 35 papers.
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35 citing papers in PubMed.
- Allosteric Interactions of Flavonoids with ACE2 and Potential Implications for COVID-19: Computational Insights, Metabolic and Mitochondrial Effects of Rutin in A549 Cells.Cell biochemistry and biophysics · 2026Article
- AI-powered in silico twins: redefining precision medicine through simulation, personalization, and predictive healthcare.Saudi pharmaceutical journal : SPJ : the official publication of the Saudi Pharmaceutical Society · 2025Review
- Inhibition potential of natural flavonoids against selected omicron (B.1.19) mutations in the spike receptor binding domain of SARS-CoV-2: a molecular modeling approach.Journal of biomolecular structure & dynamics · 2025Article
- Systems Thinking, Causal Loop Diagram, and Systems Dynamic in Public Health Challenges: Navigating Long COVID Syndrome and Sense of Smell in LGBTQIA+ Communities.Public health challenges · 2024Review
- In Silico Screening of Natural Flavonoids against 3-Chymotrypsin-like Protease of SARS-CoV-2 Using Machine Learning and Molecular Modeling.Molecules (Basel, Switzerland) · 2023Article
- Staying Ahead of the Game: How SARS-CoV-2 has Accelerated the Application of Machine Learning in Pandemic Management.BioDrugs : clinical immunotherapeutics, biopharmaceuticals and gene therapy · 2023Review
- 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
- Computational investigation on the antioxidant activities and on the MFrontiers in chemistry · 2023Article
- Exploring the inhibitory potential ofJournal of molecular structure · 2022Article
- Dithymoquinone Analogues as Potential Candidate(s) for Neurological Manifestation Associated with COVID-19: A Therapeutic Strategy for Neuro-COVID.Life (Basel, Switzerland) · 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
- Flavonols and dihydroflavonols inhibit the main protease activity of SARS-CoV-2 and the replication of human coronavirus 229E.Virology · 2022Article
- The isolation and expression analysis of cinnamate 4-hydroxylase and chalcone synthase genes of Scrophularia striata under different abiotic elicitors.Scientific reports · 2022Article
- Semi-Synthesis ofMolecules (Basel, Switzerland) · 2022Article
- Jusanin, a New Flavonoid fromMolecules (Basel, Switzerland) · 2022Article
- A contemporary review on the important role ofInformatics in medicine unlocked · 2022Review
- Flavonoids are promising safe therapy against COVID-19.Phytochemistry reviews : proceedings of the Phytochemical Society of Europe · 2022Review
- Pandemic strategies with computational and structural biology against COVID-19: A retrospective.Computational and structural biotechnology journal · 2022Review
- Repositioning of anti-dengue compounds against SARS-CoV-2 as viral polyprotein processing inhibitor.PloS one · 2022Article
- Discovery of the key active compounds in Citri Reticulatae Pericarpium (Frontiers in pharmacology · 2022Article
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8 authors.
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Abstract
The outbreak of 2019 novel coronavirus (COVID-19) has caused serious threat to public health. Discovery of new anti-COVID-19 drugs is urgently needed. Fortunately, the crystal structure of COVID-19 3CL proteinase was recently resolved. The proteinase has been identified as a promising target for drug discovery in this crisis. Here, a dataset including 2030 natural compounds was screened and refined based on the machine learning and molecular docking. The performance of six machine learning (ML) methods of predicting active coronavirus inhibitors had achieved satisfactory accuracy, especially, the AUC (Area Under ROC Curve) scores with fivefold cross-validation of Logistic Regression (LR) reached up to 0.976. Comprehensive ML prediction and molecular docking results accounted for the compound Rutin, which was approved by NMPA (National Medical Products Administration), exhibited the best AUC and the most promising binding affinity compared to other compounds. Therefore, Rutin might be a promising agent in anti-COVID-19 drugs development.
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