Biological and Medicinal Chemistry

Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel in Silico Method

Authors

Abstract

The SARS-CoV-2 outbreak caused an unprecedented global public health threat, having a high transmission rate with currently no drugs or vaccines approved. An alternative powerful additional approach to counteract COVID-19 is in silico drug repurposing. The SARS-CoV-2 main protease is essential for viral replication and an attractive drug target. In this study, we used the virtual screening (VS) protocol with both long-range and short-range interactions to select candidate SARS-CoV-2 main protease inhibitors. First, the ISM applied for Small Molecules was used for searching the Drugbank database and further followed by molecular docking. After in silico screening of drug space, we identified 57 drugs as potential SARS-CoV-2 main protease inhibitors that we propose for further experimental testing.

Content

Thumbnail image of 12248561.v1.pdf

Supplementary material

Thumbnail image of Fig1.tiff
Fig1
Thumbnail image of Fig2.tiff
Fig2
Thumbnail image of Fig3.tiff
Fig3
Thumbnail image of Fig4.tiff
Fig4
Thumbnail image of Fig5.tiff
Fig5
Thumbnail image of S1_Fig.tiff
S1 Fig
Thumbnail image of S2_Fig.tiff
S2 Fig
Thumbnail image of S3_Fig.tiff
S3 Fig
Thumbnail image of S4_Fig.tiff
S4 Fig
Thumbnail image of S5_Fig.tiff
S5 Fig
Thumbnail image of S6_Fig.tiff
S6 Fig
Thumbnail image of S7_Fig.tiff
S7 Fig
Thumbnail image of S1_Table.docx
S1 Table