Drugs repurposed for COVID-19 by virtual screening of 6,218 drugs and cell-based assay

• DOI: 10.1073/pnas.2024302118
• Publication Date: 2021-07-07T19:32:35Z
• Authors: Woo Dae Jang; Sangeun Jeon; Seungtaek Kim; Sang Yup Lee
• Keywords: Drug repositioning; Repurposing; Vero cell; 2019-20 coronavirus outbreak

Significance Recent spread of SARS-CoV-2 has sparked significant health concerns emerging infectious viruses. Drug repurposing is a tangible strategy for developing antiviral agents within short period. In general, drug starts with virtual screening approved drugs employing docking simulations. However, the actual hit rate low, and most predicted compounds are false positives. To tackle challenges, we report advanced pre- postdocking pharmacophore filtering 6,218 COVID-19. Notably, 7 out 38 showed efficacies in inhibiting Vero cells. Three these were also found to inhibit human Calu-3 Furthermore, three combinations strong synergistic effects inhibition at their clinically achievable concentrations.