Therapeutic Drugs Targeting 2019-nCoV Main Protease by High-Throughput Screening
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Abstract
2019 Novel Coronavirus (2019-nCoV) is a virus identified as the cause of the outbreak of pneumonia first detected in Wuhan, China. Investigations on the transmissibility, severity, and other features associated with this virus are ongoing. Currently, there is no vaccine or therapeutic antibody to prevent the infection, and more time is required to develop an effective immune strategy against the pathogen. In contrast, specific inhibitors targeting the key protease involved in replication and proliferation of the virus are the most effective means to alleviate the epidemic. The main protease of SARS-CoV is essential for the life cycle of the virus, which showed 96.1% of similarity with the main proteaseof 2019-nCoV, is considered to be an attractive target for drug development. In this study, we have identified 4 small molecular drugs with high binding capacity with SARS-CoV main protease by high-throughput screening based on the 8,000 clinical drug libraries, all these drugs have been widely used in clinical applications with guaranteed safety, which may serve as promising candidates to treat the infection of 2019-nCoV.
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SciScore for 10.1101/2020.01.28.922922: (What is this?)
Please note, not all rigor criteria are appropriate for all manuscripts.
Table 1: Rigor
NIH rigor criteria are not applicable to paper type.Table 2: Resources
Software and Algorithms Sentences Resources Nearly 8000 molecules were obtained from Drugbank [5], including the approval or experimental compounds and small molecules 2.2 Similarity search: Molecular similarity search was performed by using a strategy based on the similar sequences ofthe structure-revealed molecules. Drugbanksuggested: (DrugBank, RRID:SCR_002700)2.3 Molecular docking: The AutoDock vina was obtained from website of scripps.edu [6]. AutoDocksuggested: (AutoDock, RRID:SCR_012746)The crystal structure of main protease monomer (PDB id: 5n5o) was used as target protein after removing the unrelated complex molecule by … SciScore for 10.1101/2020.01.28.922922: (What is this?)
Please note, not all rigor criteria are appropriate for all manuscripts.
Table 1: Rigor
NIH rigor criteria are not applicable to paper type.Table 2: Resources
Software and Algorithms Sentences Resources Nearly 8000 molecules were obtained from Drugbank [5], including the approval or experimental compounds and small molecules 2.2 Similarity search: Molecular similarity search was performed by using a strategy based on the similar sequences ofthe structure-revealed molecules. Drugbanksuggested: (DrugBank, RRID:SCR_002700)2.3 Molecular docking: The AutoDock vina was obtained from website of scripps.edu [6]. AutoDocksuggested: (AutoDock, RRID:SCR_012746)The crystal structure of main protease monomer (PDB id: 5n5o) was used as target protein after removing the unrelated complex molecule by AutoDockTools. AutoDockToolssuggested: NoneAutodocking was performed by using multithread tasks by our in-house script, and potential molecules were screening out by a Perl program developed by us. 2.4 Protein-ligand interaction Analysis: The candidates harvested from docking were deeply analyzed for atom-based affinity contributions and physical-chemical properties by SeeSAR (version 9.2; BioSolveIT GmbH, Sankt Augustin, Germany, 2019, www.biosolveit.de/SeeSAR). BioSolveITsuggested: (BioSolveIT, RRID:SCR_003949)2.5 Structure Display: The 3D molecule images were displayed by PyMOL v2.3 [7]. PyMOLsuggested: (PyMOL, RRID:SCR_000305)Results from OddPub: We did not detect open data. We also did not detect open code. Researchers are encouraged to share open data when possible (see Nature blog).
Results from LimitationRecognizer: An explicit section about the limitations of the techniques employed in this study was not found. We encourage authors to address study limitations.Results from TrialIdentifier: No clinical trial numbers were referenced.
Results from Barzooka: We did not find any issues relating to the usage of bar graphs.
Results from JetFighter: We did not find any issues relating to colormaps.
Results from rtransparent:- No conflict of interest statement was detected. If there are no conflicts, we encourage authors to explicit state so.
- No funding statement was detected.
- No protocol registration statement was detected.
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