ArticleComputational biology and chemistry2020
Virtual screening of approved drugs as potential SARS-CoV-2 main protease inhibitors.
Article in Computational biology and chemistry, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 38 papers.
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Who cites it
38 citing papers in PubMed.
- Microbial pigments as potential anti-rift valley fever virus drugs.BMC chemistry · 2026Article
- Machine learning combines atomistic simulations to predict SARS-CoV-2 Mpro inhibitors from natural compounds.Molecular diversity · 2024Article
- Consensus Pharmacophore Strategy For Identifying Novel SARS-Cov-2 MJournal of chemical information and modeling · 2024Article
- COVID-19 associated thyroid dysfunction and other comorbidities and its management using phytochemical-based therapeutics: a natural way.Bioscience reports · 2023Review
- Article
- A review onExploration of targeted anti-tumor therapy · 2023Review
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- Machine learning prediction of 3CLComputational biology and chemistry · 2022Article
- Computer aided identification of potential SARS CoV-2 main protease inhibitors from diterpenoids and biflavonoids ofJournal of biomolecular structure & dynamics · 2022Article
- Drug repurposing for SARS-CoV-2 main protease: Molecular docking and molecular dynamics investigations.Biochemistry and biophysics reports · 2022Article
- Repurposing drugs for treatment of SARS-CoV-2 infection: computational design insights into mechanisms of action.Journal of biomolecular structure & dynamics · 2022Article
- Combined use of the hepatitis C drugs and amentoflavone could interfere with binding of the spike glycoprotein of SARS-CoV-2 to ACE2: the results of a molecular simulation study.Journal of biomolecular structure & dynamics · 2022Article
- Plant Source Derived Compound ExhibitedFrontiers in pharmacology · 2022Article
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- Non-clinical safety assessment and in vivo biodistribution of CoviFab, an RBD-specific F(ab')2 fragment derived from equine polyclonal antibodies.Toxicology and applied pharmacology · 2022Article
- Computational Simulation of HIV Protease Inhibitors to the Main Protease (Mpro) of SARS-CoV-2: Implications for COVID-19 Drugs Design.Molecules (Basel, Switzerland) · 2021Article
- COVID-19: In silico identification of potent α-ketoamide inhibitors targeting the main protease of the SARS-CoV-2.Journal of molecular structure · 2021Article
- Investigation of Thiocarbamates as Potential Inhibitors of the SARS-CoV-2 Mpro.Pharmaceuticals (Basel, Switzerland) · 2021Article
- Article
- Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
The global emergency caused by COVID-19 makes the discovery of drugs capable of inhibiting SARS-CoV-2 a priority, to reduce the mortality and morbidity of this disease. Repurposing approved drugs can provide therapeutic alternatives that promise rapid and ample coverage because they have a documented safety record, as well as infrastructure for large-scale production. The main protease of SARS-CoV-2 (Mpro) is an excellent therapeutic target because it is critical for viral replication; however, Mpro has a highly flexible active site that must be considered when performing computer-assisted drug discovery. In this work, potential inhibitors of the main protease (Mpro) of SARS-Cov-2 were identified through a docking-assisted virtual screening procedure. A total of 4384 drugs, all approved for human use, were screened against three conformers of Mpro. The ligands were further studied through molecular dynamics simulations and binding free energy analysis. A total of nine currently approved molecules are proposed as potential inhibitors of SARS-CoV-2. These molecules can be further tested to speed the development of therapeutics against COVID-19.
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