tetano
Editor, Senior Moderator
Mol Inform
. 2020 Jul 28.
doi: 10.1002/minf.202000090. Online ahead of print.
A Computational Approach to Identify Potential Novel Inhibitors against the Coronavirus SARS-CoV-2
Verena Battisti[SUP] 1 [/SUP], Oliver Wieder[SUP] 1 [/SUP], Arthur Garon[SUP] 1 [/SUP], Thomas Seidel[SUP] 1 [/SUP], Ernst Urban[SUP] 1 [/SUP], Thierry Langer[SUP] 1 [/SUP]
Affiliations
Abstract
The current pandemic threat of COVID-19, caused by the novel coronavirus SARS-CoV-2, not only gives rise to a high number of deaths around the world but also has immense consequences for the worldwide health systems and global economy. Given the fact that this pandemic is still ongoing and there are currently no drugs or vaccines against this novel coronavirus available, this in silico study was conducted to identify a potential novel SARS-CoV-2-inhibitor. Two different approaches were pursued: 1) The Docking Consensus Approach (DCA) is a novel approach, which combines molecular dynamics simulations with molecular docking. 2) The Common Hits Approach (CHA) in contrast focuses on the combination of the feature information of pharmacophore modeling and the flexibility of molecular dynamics simulations. The application of both methods resulted in the identification of 10 compounds with high coronavirus inhibition potential.
Keywords: COVID-19; common hits approach; coronavirus; docking consensus approach; in silico; molecular docking; virtual screening.
. 2020 Jul 28.
doi: 10.1002/minf.202000090. Online ahead of print.
A Computational Approach to Identify Potential Novel Inhibitors against the Coronavirus SARS-CoV-2
Verena Battisti[SUP] 1 [/SUP], Oliver Wieder[SUP] 1 [/SUP], Arthur Garon[SUP] 1 [/SUP], Thomas Seidel[SUP] 1 [/SUP], Ernst Urban[SUP] 1 [/SUP], Thierry Langer[SUP] 1 [/SUP]
Affiliations
- PMID: 32721082
- DOI: 10.1002/minf.202000090
Abstract
The current pandemic threat of COVID-19, caused by the novel coronavirus SARS-CoV-2, not only gives rise to a high number of deaths around the world but also has immense consequences for the worldwide health systems and global economy. Given the fact that this pandemic is still ongoing and there are currently no drugs or vaccines against this novel coronavirus available, this in silico study was conducted to identify a potential novel SARS-CoV-2-inhibitor. Two different approaches were pursued: 1) The Docking Consensus Approach (DCA) is a novel approach, which combines molecular dynamics simulations with molecular docking. 2) The Common Hits Approach (CHA) in contrast focuses on the combination of the feature information of pharmacophore modeling and the flexibility of molecular dynamics simulations. The application of both methods resulted in the identification of 10 compounds with high coronavirus inhibition potential.
Keywords: COVID-19; common hits approach; coronavirus; docking consensus approach; in silico; molecular docking; virtual screening.