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Computational Models Identify Several FDA Approved or Experimental Drugs as Putative Agents Against SARS-CoV-2

preprint
submitted on 20.04.2020, 14:00 and posted on 22.04.2020, 04:54 by Tesia Bobrowski, Vinicius Alves, Cleber C. Melo-Filho, Daniel Korn, Scott S. Auerbach, Charles Schmitt, Eugene Muratov, Alexander Tropsha
The outbreak of a novel human coronavirus (SARS-CoV-2) has evolved into global health emergency, infecting hundreds of thousands of people worldwide. We have identified experimental data on the inhibitory activity of compounds tested against closely related (96% sequence identity, 100% active site conservation) protease of SARS-CoV and employed this data to build QSAR models for this dataset. We employed these models for virtual screening of all drugs from DrugBank, including compounds in clinical trials. Molecular docking and similarity search approaches were explored in parallel with QSAR modeling, but molecular docking failed to correctly discriminate between experimentally active and inactive compounds. As a result of our studies, we recommended 41 approved, experimental, or investigational drugs as potential agents against SARS-CoV-2 acting as putative inhibitors of Mpro. Ten compounds with feasible prices were purchased and are awaiting the experimental validation.

History

Email Address of Submitting Author

vinicius.alves@nih.gov

Institution

National Institute of Environmental Health Sciences

Country

United States

ORCID For Submitting Author

0000-0002-6182-1748

Declaration of Conflict of Interest

The authors declare no actual or potential conflicts of interest.

Version Notes

This version describes virtual hits identified by QSAR models. This manuscript will be updated once results are available and submitted for peer-review publication if compounds are found to be active in SARS-CoV-2 phenotypic screen.

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