Journal
MOLECULAR INFORMATICS
Volume 39, Issue 10, Pages -Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/minf.202000090
Keywords
COVID-19; coronavirus; virtual screening; in silico; molecular docking; common hits approach; docking consensus approach
Categories
Funding
- University of Vienna
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available