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

Milan Sencanski, Vladimir Perovic, Snezana Pajovic, Miroslav Adzic, Slobodan Paessler, Sanja Glisic

10.3390/molecules25173830

Research curated

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 protocol with both long-range and short-range interactions to select candidate SARS-CoV-2 main protease inhibitors. First, the Informational spectrum method 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.

Source: PubMed

Related molecules

Name	Synonyms	Genes
Camazepam
Mezlocillin
Spirapril
Rolitetracycline
Tolvaptan
Ciclesonide
Rescinnamine
Ebselen
Raltegravir
3C-like protease	3CLpro, Mpro, SARS coronavirus main peptidase, 3CLpro-SARS-CoV-2	rep, ORF1a-1b

Related interactions

Target	Drug	Type	Result
3C-like protease	Camazepam	Computational	positive
3C-like protease	Mezlocillin	Computational	positive
3C-like protease	Spirapril	Computational	positive
3C-like protease	Rolitetracycline	Computational	positive
3C-like protease	Tolvaptan	Computational	positive
3C-like protease	Ciclesonide	Computational	positive
3C-like protease	Rescinnamine	Computational	positive
3C-like protease	Raltegravir	Computational	positive
3C-like protease	Ebselen	Computational	positive