ArticleInternational journal of molecular sciences2021
Structure-Based Virtual Screening Reveals Ibrutinib and Zanubrutinib as Potential Repurposed Drugs against COVID-19.
Article in International journal of molecular sciences, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 20 papers, 1 of them a synthesis that pooled it.
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Who cites it
20 citing papers in PubMed, 1 synthesis or guideline pooled it, 30 citations in OpenAlex.
- Pulmonary fibrosis complicated by lung cancer: bibliometric analysis from 2004 to 2024 - research status, trends and future directions.Frontiers in immunology · 2025Pooled it
- Integrating population-level and cell-based signatures for drug repositioning.Bioinformatics (Oxford, England) · 2025Article
- Ibrutinib inhibits the replication of multiple poxviruses by targeting the Bruton tyrosine kinase.Journal of virology · 2025Article
- Exploring pocket-aware inhibitors of BTK kinase by generative deep learning, molecular docking, and molecular dynamics simulations.RSC advances · 2025Article
- Sequelae of B-Cell Depleting Therapy: An Immunologist's Perspective.BioDrugs : clinical immunotherapeutics, biopharmaceuticals and gene therapy · 2025Review
- Sclareol exerts an anti-inflammatory effect, possibly through COXs inhibition pathway:Pharmaceutical science advances · 2024Article
- Docking covalent targets for drug discovery: stimulating the computer-aided drug design community of possible pitfalls and erroneous practices.Molecular diversity · 2023Review
- Prospects of Novel and Repurposed Immunomodulatory Drugs against Acute Respiratory Distress Syndrome (ARDS) Associated with COVID-19 Disease.Journal of personalized medicine · 2023Review
- A review onExploration of targeted anti-tumor therapy · 2023Review
- Small molecules in the treatment of COVID-19.Signal transduction and targeted therapy · 2022Review
- Current Treatments for COVID-19: Application of Supercritical Fluids in the Manufacturing of Oral and Pulmonary Formulations.Pharmaceutics · 2022Review
- BTK inhibitors in the treatment of hematological malignancies and inflammatory diseases: mechanisms and clinical studies.Journal of hematology & oncology · 2022Review
- Bruton tyrosine kinase inhibitors in B-cell lymphoma: beyond the antitumour effect.Experimental hematology & oncology · 2022Review
- In Silico Screening of Novel TMPRSS2 Inhibitors for Treatment of COVID-19.Molecules (Basel, Switzerland) · 2022Article
- Hyper/neuroinflammation in COVID-19 and suicide etiopathogenesis: Hypothesis for a nefarious collision?Neuroscience and biobehavioral reviews · 2022Review
- Molecular docking and dynamic simulations of Cefixime, Etoposide and Nebrodenside A against the pathogenic proteins of SARS-CoV-2.Journal of molecular structure · 2022Article
- Ferroptosis-related gene signatures in neuroblastoma associated with prognosis.Frontiers in cell and developmental biology · 2022Article
- Current Insights and Molecular Docking Studies of the Drugs under Clinical Trial as RdRp Inhibitors in COVID-19 Treatment.Current pharmaceutical design · 2022Article
- Radiosynthesis of [Frontiers in nuclear medicine · 2021Article
- Recent Research Progress of Chiral Small Molecular Antitumor-Targeted Drugs Approved by the FDA From 2011 to 2019.Frontiers in oncology · 2021Review
Corrections and comments
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Authors and funding
6 authors at 3 institutions in 3 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Coronavirus disease (COVID)-19 is the leading global health threat to date caused by a severe acute respiratory syndrome coronavirus (SARS-CoV-2). Recent clinical trials reported that the use of Bruton's tyrosine kinase (BTK) inhibitors to treat COVID-19 patients could reduce dyspnea and hypoxia, thromboinflammation, hypercoagulability and improve oxygenation. However, the mechanism of action remains unclear. Thus, this study employs structure-based virtual screening (SBVS) to repurpose BTK inhibitors acalabrutinib, dasatinib, evobrutinib, fostamatinib, ibrutinib, inositol 1,3,4,5-tetrakisphosphate, spebrutinib, XL418 and zanubrutinib against SARS-CoV-2. Molecular docking is conducted with BTK inhibitors against structural and nonstructural proteins of SARS-CoV-2 and host targets (ACE2, TMPRSS2 and BTK). Molecular mechanics-generalized Born surface area (MM/GBSA) calculations and molecular dynamics (MD) simulations are then carried out on the selected complexes with high binding energy. Ibrutinib and zanubrutinib are found to be the most potent of the drugs screened based on the results of computational studies. Results further show that ibrutinib and zanubrutinib could exploit different mechanisms at the viral entry and replication stage and could be repurposed as potential inhibitors of SARS-CoV-2 pathogenesis.
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