Open AccessIdentification of SARS‐CoV‐2 Papain‐like Protease (PLpro) Inhibitors Using Combined Computational Approach **
Author(s) -
Sencanski Milan,
Perovic Vladimir,
Milicevic Jelena,
Todorovic Tamara,
Prodanovic Radivoje,
Veljkovic Veljko,
Paessler Slobodan,
Glisic Sanja
Publication year - 2022
Publication title -
chemistryopen
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.644
H-Index - 29
ISSN - 2191-1363
DOI - 10.1002/open.202100248
Subject(s) - in silico , drugbank , virtual screening , computational biology , drug repositioning , biology , protease , drug , covid-19 , drug discovery , chemical space , docking (animal) , virology , bioinformatics , pharmacology , medicine , genetics , biochemistry , enzyme , infectious disease (medical specialty) , gene , disease , nursing , pathology
In the current pandemic, finding an effective drug to prevent or treat the infection is the highest priority. A rapid and safe approach to counteract COVID‐19 is in silico drug repurposing. The SARS‐CoV‐2 PLpro promotes viral replication and modulates the host immune system, resulting in inhibition of the host antiviral innate immune response, and therefore is an attractive drug target. In this study, we used a combined in silico virtual screening for candidates for SARS‐CoV‐2 PLpro protease inhibitors. We used the Informational spectrum method applied for Small Molecules for searching the Drugbank database followed by molecular docking. After in silico screening of drug space, we identified 44 drugs as potential SARS‐CoV‐2 PLpro inhibitors that we propose for further experimental testing.