ArticleEuropean journal of pharmacology2021
SARS-CoV-2 entry inhibitors by dual targeting TMPRSS2 and ACE2: An in silico drug repurposing study.
Article in European journal of pharmacology, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 27 papers.
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Who cites it
27 citing papers in PubMed, 46 citations in OpenAlex.
- Generation of SARS-CoV-2 dual-target candidate inhibitors through 3D equivariant conditional generative neural networks.Journal of pharmaceutical analysis · 2025Article
- Identification ofMolecules (Basel, Switzerland) · 2025Article
- Repercussion of SARS-CoV-2 on the Sexual Function in Males: An Updated Review.Infectious disorders drug targets · 2025Review
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- FDA-approved drug repurposing screen identifies inhibitors of SARS-CoV-2 pseudovirus entry.Frontiers in pharmacology · 2025Article
- Rational Design of Dual Inhibitors for Alzheimer's Disease: Insights from Computational Screening of BACE1 and GSK-3β.Current computer-aided drug design · 2024Article
- Analyzing the role of ACE2, AR, MX1 and TMPRSS2 genetic markers for COVID-19 severity.Human genomics · 2023Article
- Computational drug repurposing of Akt-1 allosteric inhibitors for non-small cell lung cancer.Scientific reports · 2023Article
- Development of a screening platform to discover natural products active against SARS-CoV-2 infection using lung organoid models.Biomaterials research · 2023Article
- Identification of Novel Natural Dual HDAC and Hsp90 Inhibitors for Metastatic TNBC Using e-Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Studies.Molecules (Basel, Switzerland) · 2023Article
- Clinical Application of Antibody Immunity Against SARS-CoV-2: Comprehensive Review on Immunoassay and Immunotherapy.Clinical reviews in allergy & immunology · 2023Review
- Article
- Dual activity inhibition of threonine aspartase 1 by a single bisphosphate ligand.RSC advances · 2022Article
- Angiotensin-Converting Enzyme 2-Based Biosensing Modalities and Devices for Coronavirus Detection.Biosensors · 2022Review
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- Therapeutic approaches and vaccination in fighting COVID-19 infections: A review.Gene reports · 2022Review
- Isolation and Characterization of Werneria Chromene and Dihydroxyacidissimol from Burkillanthus malaccensis (Ridl.) SwinglePlants (Basel, Switzerland) · 2022Article
- Target-Based In Silico Screening for Phytoactive Compounds Targeting SARS-CoV-2.Interdisciplinary sciences, computational life sciences · 2022Article
- The discovery and development of transmembrane serine protease 2 (TMPRSS2) inhibitors as candidate drugs for the treatment of COVID-19.Expert opinion on drug discovery · 2022Review
- Robust therapeutic effects on COVID-19 of novel small molecules: Alleviation of SARS-CoV-2 S protein induction of ACE2/TMPRSS2, NOX2/ROS, and MCP-1.Frontiers in cardiovascular medicine · 2022Article
Corrections and comments
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Authors and funding
6 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The coronavirus disease (COVID-19) is spreading between human populations mainly through nasal droplets. Currently, the vaccines have great hope, but it takes years for testing its efficacy in human. As there is no specific drug treatment available for COVID-19 pandemic, we explored in silico repurposing of drugs with dual inhibition properties by targeting transmembrane serine protease 2 (TMPRSS2) and human angiotensin-converting enzyme 2 (ACE2) from FDA-approved drugs. The TMPRSS2 and ACE2 dual inhibitors in COVID-19 would be a novel antiviral class of drugs called "entry inhibitors." For this purpose, approximately 2800 US-FDA approved drugs were docked using a virtual docking tool with the targets TMPRSS2 and ACE2. The best-fit drugs were selected as per docking scores and visual outcomes. Later on, drugs were selected on the basis of molecular dynamics simulations. The drugs alvimopan, arbekacin, dequalinum, fleroxacin, lopinavir, and valrubicin were shortlisted by visual analysis and molecular dynamics simulations. Among these, lopinavir and valrubicin were found to be superior in terms of dual inhibition. Thus, lopinavir and valrubicin have the potential of dual-target inhibition whereby preventing SARS-CoV-2 entry to the host. For repurposing of these drugs, further screening in vitro and in vivo would help in exploring clinically.
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