ArticleMolecular informatics2021
Insights on 3D Structures of Potential Drug-targeting Proteins of SARS-CoV-2: Application of Cavity Search and Molecular Docking.
Article in Molecular informatics, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
What it found
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The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
7 citing papers in PubMed.
- In Silico Drug Repurposing Endorse Amprenavir, Darunavir and Saquinavir to Target Enzymes of Multidrug Resistant UropathogenicIndian journal of microbiology · 2024Article
- Novel Inhibitory Role of Fenofibric Acid by Targeting Cryptic Site on the RBD of SARS-CoV-2.Biomolecules · 2023Article
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- p-cymene impairs SARS-CoV-2 and Influenza A (H1N1) viral replication: In silico predicted interaction with SARS-CoV-2 nucleocapsid protein and H1N1 nucleoprotein.Pharmacology research & perspectives · 2021Article
- Biophysical analysis of SARS-CoV-2 transmission and theranostic development via N protein computational characterization.Biotechnology progress · 2021Review
- Insights on 3D Structures of Potential Drug-targeting Proteins of SARS-CoV-2: Application of Cavity Search and Molecular Docking.Molecular informatics · 2021Article
- Virtual screenings of the bioactive constituents of tea, prickly chaff, catechu, lemon, black pepper, and synthetic compounds with the main protease (Mpro) and human angiotensin-converting enzyme 2 (ACE 2) of SARS-CoV-2.Future journal of pharmaceutical sciences · 2021Article
Corrections and comments
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Authors and funding
6 authors.
Funding
Abstract
The emergence of the COVID-19 has caused public health problems worldwide and there is no effective pharmacological treatment for this disease. Research on 3D models of proteins and the search for active molecular sites are important tools to assist in the discovery of effective antiviral drugs to combat COVID-19. To address this problem, the 3D protein structures of SARS-CoV 2 were analyzed and submitted to cavities research, evaluation of their druggabillity and liganbility, and applied to molecular docking studies with potential ligand candidates actually assayed against COVID-19. Eight druggable potential cavity sites were determined in model structures' PDB code, 6W4B, 6VWW, 6W01, 6M3M, and 6VYO, and these are the good alternatives to be characterized as targets for antiviral compounds. The good cavity model of the protease 3D structure was used in molecular docking, and this allowed verifying the theoric interactions of this protein and lopinavir and ritonavir antiviral drugs. These results may assist in the use of 3D protein models in drug design studies aiming to develop drugs against the COVID-19 pandemic.
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Registered trials
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