ArticleJournal of proteome research2020
In Silico Drug Repurposing for SARS-CoV-2 Main Proteinase and Spike Proteins.
Article in Journal of proteome research, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 33 papers.
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Who cites it
33 citing papers in PubMed.
- Copper(II) benzyloxychalcone analogues as new potential metallodrugs against SARS-CoV-2 replication.The Journal of general virology · 2026Article
- MnM-W-MMGBSA: A Computational Strategy to Improve Relative Binding Free Energies of Protein-Protein Interaction Systems.The journal of physical chemistry. B · 2025Article
- Antibiotics daptomycin interacts with S protein of SARS-CoV-2 to promote cell invasion of Omicron (B1.1.529) pseudovirus.Virulence · 2024Article
- Boosting immunity: synergistic antiviral effects of luteolin, vitamin C, magnesium and zinc against SARS-CoV-2 3CLpro.Bioscience reports · 2024Article
- The Malaria Box molecules: a source for targeting the RBD and NTD cryptic pocket of the spike glycoprotein in SARS-CoV-2.Journal of molecular modeling · 2024Article
- Genome-Wide Mining ofCurrent issues in molecular biology · 2023Article
- Antiviral Activity Against SARS-CoV-2 Variants Using in Silico and in Vitro Approaches.Journal of microbiology (Seoul, Korea) · 2023Article
- Novel Polymyxin-Inspired Peptidomimetics Targeting the SARS-CoV-2 Spike:hACE2 Interface.International journal of molecular sciences · 2023Article
- Triterpene Derivatives as Potential Inhibitors of the RBD Spike Protein from SARS-CoV-2: An In Silico Approach.Molecules (Basel, Switzerland) · 2023Article
- SARS-CoV-2 main protease targeting potent fluorescent inhibitors: Repurposing thioxanthones.Turkish journal of chemistry · 2023Article
- The Coming of Age of AI/ML in Drug Discovery, Development, Clinical Testing, and Manufacturing: The FDA Perspectives.Drug design, development and therapy · 2023Article
- Discovery and mechanism of action of Thonzonium bromide from an FDA-approved drug library with potent and broad-spectrum inhibitory activity against main proteases of human coronaviruses.Bioorganic chemistry · 2023Article
- Effect of an Inhibitor on the ACE2-Receptor-Binding Domain of SARS-CoV-2.Journal of chemical information and modeling · 2022Article
- The Development of Pharmacophore Models for the Search of New Natural Inhibitors of SARS-CoV-2 Spike RBD-ACE2 Binding Interface.Molecules (Basel, Switzerland) · 2022Article
- Structural differences in 3C-like protease (Mpro) from SARS-CoV and SARS-CoV-2: molecular insights revealed by Molecular Dynamics Simulations.Structural chemistry · 2022Article
- A new glimpse on the active site of SARS-CoV-2 3CLpro, coupled with drug repurposing study.Molecular diversity · 2022Article
- Understanding the role of water on temperature-dependent structural modifications of SARS CoV-2 main protease binding sites.Journal of molecular liquids · 2022Article
- Potential COVID-19 Therapies from Computational Repurposing of Drugs and Natural Products against the SARS-CoV-2 Helicase.International journal of molecular sciences · 2022Article
- Drug repurposing against SARS-CoV-2 using computational approaches.Drug discovery today · 2022Review
- Discovery of Natural Lead Compound fromPharmaceuticals (Basel, Switzerland) · 2022Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The pandemic caused by SARS-CoV-2 is currently representing a major health and economic threat to humanity. So far, no specific treatment to this viral infection has been developed and the emergency still requires an efficient intervention. In this work, we used virtual screening to facilitate drug repurposing against SARS-CoV-2, targeting viral main proteinase and spike protein with 3000 existing drugs. We used a protocol based on a docking step followed by a short molecular dynamic simulation and rescoring by the Nwat-MMGBSA approach. Our results provide suggestions for prioritizing
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