ArticleBriefings in bioinformatics2021
Identifying the natural polyphenol catechin as a multi-targeted agent against SARS-CoV-2 for the plausible therapy of COVID-19: an integrated computational approach.
Article in Briefings in bioinformatics, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 49 papers, 1 of them a synthesis that pooled it.
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Who cites it
49 citing papers in PubMed, 1 synthesis or guideline pooled it, 99 citations in OpenAlex.
- Promising Antiviral Activities of Natural Flavonoids against SARS-CoV-2 Targets: Systematic Review.International journal of molecular sciences · 2021Pooled it
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- Discovering novel multi-target compounds against aspartyl viral polymerases via ligand-based pharmacophore and structure-based screening.Scientific reports · 2026Article
- Comprehensive Insights into Sugar Transporters ofJournal of fungi (Basel, Switzerland) · 2026Article
- Elucidating the binding specificity of interactive compounds targeting ATP-binding cassette subfamily G member 2 (ABCG2).Molecular diversity · 2025Article
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- Computational exploration of Eucommia ulmoides flavonoids as potential RANKL inhibitors via molecular docking and dynamics simulations.Scientific reports · 2025Article
- Identification of potent multi-target antiviral natural compounds from the fungal metabolites against aspartyl viral polymerases.Scientific reports · 2025Article
- The Anti-leukemic Activities of Campesterol and Α-Tocopherol Against BCL-2 Target through Computational Drug Design Approaches.Current topics in medicinal chemistry · 2025Article
- Hydroxyethylamine based analog targets microtubule assembly: an in silico study for anti-cancerous drug development.Scientific reports · 2024Article
- Exploring the Therapeutic Potential ofMolecules (Basel, Switzerland) · 2024Article
- Identification of Helicobacter pylori-carcinogenic TNF-alpha-inducing protein inhibitors via daidzein derivatives through computational approaches.Journal of cellular and molecular medicine · 2024Article
- ACE inhibitors fromIn silico pharmacology · 2024Article
- Application of the herbal chemical marker ranking system (Herb MaRS) to the standardization of herbal raw materials: a case study.BMC complementary medicine and therapies · 2023Article
- The anti-SARS-CoV-2 effect and mechanism of Chiehyuan herbal oral protection solution.Heliyon · 2023Article
- Large scale peptide screening against main protease of SARS CoV-2.Journal of computational chemistry · 2023Article
- Explicit molecular dynamics simulation studies to discover novel natural compound analogues asHeliyon · 2023Article
- Visualizing the distribution of flavonoids in litchi (Frontiers in plant science · 2023Article
- Exploration of Potent Antiviral Phytomedicines from Lauraceae Family Plants against SARS-CoV-2 Main Protease.Viruses · 2022Article
Corrections and comments
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Authors and funding
9 authors at 4 institutions in 4 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The global pandemic crisis, coronavirus disease 2019 (COVID-19), caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has claimed the lives of millions of people across the world. Development and testing of anti-SARS-CoV-2 drugs or vaccines have not turned to be realistic within the timeframe needed to combat this pandemic. Here, we report a comprehensive computational approach to identify the multi-targeted drug molecules against the SARS-CoV-2 proteins, whichare crucially involved in the viral-host interaction, replication of the virus inside the host, disease progression and transmission of coronavirus infection. Virtual screening of 75 FDA-approved potential antiviral drugs against the target proteins, spike (S) glycoprotein, human angiotensin-converting enzyme 2 (hACE2), 3-chymotrypsin-like cysteine protease (3CLpro), cathepsin L (CTSL), nucleocapsid protein, RNA-dependent RNA polymerase (RdRp) and non-structural protein 6 (NSP6), resulted in the selection of seven drugs which preferentially bind to the target proteins. Further, the molecular interactions determined by molecular dynamics simulation revealed that among the 75 drug molecules, catechin can effectively bind to 3CLpro, CTSL, RBD of S protein, NSP6 and nucleocapsid protein. It is more conveniently involved in key molecular interactions, showing binding free energy (ΔGbind) in the range of -5.09 kcal/mol (CTSL) to -26.09 kcal/mol (NSP6). At the binding pocket, catechin is majorly stabilized by the hydrophobic interactions, displays ΔEvdW values: -7.59 to -37.39 kcal/mol. Thus, the structural insights of better binding affinity and favorable molecular interaction of catechin toward multiple target proteins signify that catechin can be potentially explored as a multi-targeted agent against COVID-19.
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