Combined in silico and in vitro approaches identified the antipsychotic drug lurasidone and the antiviral drug elbasvir as SARS-CoV2 and HCoV-OC43 inhibitors

  1. Mario Milani
  2. Manuela Donalisio
  3. Rafaela Milan Bonotto
  4. Edoardo Schneider
  5. Irene Arduino
  6. Francesco Boni
  7. David Lembo
  8. Alessandro Marcello
  9. Eloise Mastrangelo

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Abstract

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  1. Version published to 10.1016/j.antiviral.2021.105055
  2. ScreenIT

    SciScore for 10.1101/2020.11.12.379958: (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
    SentencesResources
    In silico docking: The virtual Library of DrugBank (https://www.drugbank.ca/) employed for the docking analysis (6996 compounds) includes commercially available FDA-approved drugs as well as experimental drugs going through the FDA approval process.
    DrugBank
    suggested: (DrugBank, RRID:SCR_002700)
    Hydrogen atoms and Kollman charges (Singh & Kollman, 1984) were added using the program Python Molecule Viewer 1.5.4 (MGL-tools package http://mgltools.scripps.edu/).
    Python
    suggested: (IPython, RRID:SCR_001658)
    MGL-tools
    suggested: None
    The in silico screen was divided into two runs: a fast procedure using AutoDock Vina (Trott & Olson, 2009) for the selection of the best compounds, followed by a more accurate screen using AutoDock4.2 (Morris et al., 2009).
    AutoDock
    suggested: (AutoDock, RRID:SCR_012746)

    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:
    • Thank you for including a conflict of interest statement. Authors are encouraged to include this statement when submitting to a journal.
    • Thank you for including a funding statement. Authors are encouraged to include this statement when submitting to a journal.
    • No protocol registration statement was detected.

    About SciScore

    SciScore is an automated tool that is designed to assist expert reviewers by finding and presenting formulaic information scattered throughout a paper in a standard, easy to digest format. SciScore checks for the presence and correctness of RRIDs (research resource identifiers), and for rigor criteria such as sex and investigator blinding. For details on the theoretical underpinning of rigor criteria and the tools shown here, including references cited, please follow this link.

  3. Version published to 10.1101/2020.11.12.379958v1 on bioRxiv