tetano
Editor, Senior Moderator
J Med Virol
. 2020 Jun 24.
doi: 10.1002/jmv.26222. Online ahead of print.
SARS-CoV-2 and SARS-CoV: Virtual Screening of Potential Inhibitors Targeting RNA-dependent RNA Polymerase Activity (NSP12)
Zijing Ruan[SUP] 1 2 [/SUP], Chao Liu[SUP] 1 [/SUP], Yuting Guo[SUP] 1 [/SUP], Zhenqing He[SUP] 1 [/SUP], Xinhe Huang[SUP] 2 [/SUP], Xu Jia[SUP] 1 [/SUP], Tai Yang[SUP] 3 [/SUP]
Affiliations
Abstract
Since the outbreak of severe acute respiratory syndrome (SARS) in 2003, the harm caused by coronaviruses to the world cannot be underestimated. Recently, a novel coronavirus (SARS-CoV-2) initially found to trigger human severe respiratory illness in Wuhan City of China in 2019, has infected more than six million people worldwide by June 21, 2020, and which has been recognized as a public health emergency of international concern as well. And the virus has spread to more than 200 countries around the world. However, the effective drug has not yet been officially licensed or approved to treat SARS-Cov-2 and SARS-Cov infection. NSP12-NSP7-NSP8 complex of SARS-CoV-2 or SARS-CoV, essential for viral replication and transcription, is generally regarded as a potential target to fight against the virus. According to the NSP12-NSP7-NSP8 complex (PDB ID: 7BW4) structure of SARS-CoV-2 and the NSP12-NSP7-NSP8 complex (PDB ID: 6NUR) structure of SARS-CoV, NSP12-NSP7 interface model and NSP12-NSP8 interface model were established for virtual screening in present study. Eight compounds (Nilotinib, Saquinavir, Tipranavir, Lonafarnib, Tegobuvir, Olysio, Filibuvir and Cepharanthine) were selected for binding free energy calculations based on virtual screening and docking scores. All eight compounds can combine well with NSP12-NSP7-NSP8 in the crystal structure, providing drug candidates for the treatment and prevention of COVID-19 and SARS. This article is protected by copyright. All rights reserved.
Keywords: Antiviral Drugs; COVID-19; Drug Candidates; NSP12-NSP7-NSP8; SARS-CoV; SARS-CoV-2.
. 2020 Jun 24.
doi: 10.1002/jmv.26222. Online ahead of print.
SARS-CoV-2 and SARS-CoV: Virtual Screening of Potential Inhibitors Targeting RNA-dependent RNA Polymerase Activity (NSP12)
Zijing Ruan[SUP] 1 2 [/SUP], Chao Liu[SUP] 1 [/SUP], Yuting Guo[SUP] 1 [/SUP], Zhenqing He[SUP] 1 [/SUP], Xinhe Huang[SUP] 2 [/SUP], Xu Jia[SUP] 1 [/SUP], Tai Yang[SUP] 3 [/SUP]
Affiliations
- PMID: 32579254
- DOI: 10.1002/jmv.26222
Abstract
Since the outbreak of severe acute respiratory syndrome (SARS) in 2003, the harm caused by coronaviruses to the world cannot be underestimated. Recently, a novel coronavirus (SARS-CoV-2) initially found to trigger human severe respiratory illness in Wuhan City of China in 2019, has infected more than six million people worldwide by June 21, 2020, and which has been recognized as a public health emergency of international concern as well. And the virus has spread to more than 200 countries around the world. However, the effective drug has not yet been officially licensed or approved to treat SARS-Cov-2 and SARS-Cov infection. NSP12-NSP7-NSP8 complex of SARS-CoV-2 or SARS-CoV, essential for viral replication and transcription, is generally regarded as a potential target to fight against the virus. According to the NSP12-NSP7-NSP8 complex (PDB ID: 7BW4) structure of SARS-CoV-2 and the NSP12-NSP7-NSP8 complex (PDB ID: 6NUR) structure of SARS-CoV, NSP12-NSP7 interface model and NSP12-NSP8 interface model were established for virtual screening in present study. Eight compounds (Nilotinib, Saquinavir, Tipranavir, Lonafarnib, Tegobuvir, Olysio, Filibuvir and Cepharanthine) were selected for binding free energy calculations based on virtual screening and docking scores. All eight compounds can combine well with NSP12-NSP7-NSP8 in the crystal structure, providing drug candidates for the treatment and prevention of COVID-19 and SARS. This article is protected by copyright. All rights reserved.
Keywords: Antiviral Drugs; COVID-19; Drug Candidates; NSP12-NSP7-NSP8; SARS-CoV; SARS-CoV-2.