Open AccessDiscovery of alliin as a putative inhibitor of the main protease of SARS-CoV-2 by molecular docking
Author(s) -
Baohua Cheng
Publication year - 2020
Publication title -
biotechniques/biotechniques
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.617
H-Index - 131
eISSN - 1940-9818
pISSN - 0736-6205
DOI - 10.2144/btn-2020-0038
Subject(s) - alliin , protease , docking (animal) , ritonavir , covid-19 , virology , coronavirus , protease inhibitor (pharmacology) , pharmacology , chemistry , medicine , enzyme , virus , infectious disease (medical specialty) , biochemistry , viral load , allicin , disease , nursing , pathology , antiretroviral therapy
The outbreak of viral pneumonia caused by the novel coronavirus SARS-CoV-2 that began in December 2019 caused high mortality. It has been suggested that the main protease (Mpro) of SARS-CoV-2 may be an important target to discover pharmaceutical compounds for the therapy of this life-threatening disease. Remdesivir, ritonavir and chloroquine have all been reported to play a role in suppressing SARS-CoV-2. Here, we applied a molecular docking method to study the binding stability of these drugs with SARS-CoV-2 Mpro. It appeared that the ligand–protein binding stability of the alliin and SARS-CoV-2 Mpro complex was better than others. The results suggested that alliin may serve as a good candidate as an inhibitor of SARS-CoV-2 Mpro. Therefore, the present research may provide some meaningful guidance for the prevention and treatment of SARS-CoV-2.