Your browser doesn't support javascript.
Repurposing Therapeutics for COVID-19: Supercomputer-Based Docking to the SARS-CoV-2 Viral Spike Protein and Viral Spike Protein-Human ACE2 Interface
Preprint | ChemRxiv | ID: ppcovidwho-242
ABSTRACT
The novel Wuhan coronavirus (SARS-CoV-2) has been sequenced, and the virus shares substantial similarity with SARS-CoV. Here, using a computational model of the spike protein (S-protein) of SARS-CoV-2 interacting with the human ACE2 receptor, we make use of the world's most powerful supercomputer, SUMMIT, to enact an ensemble docking virtual high-throughput screening campaign and identify small-molecules which bind to either the isolated Viral S-protein at its host receptor region or to the S protein-human ACE2 interface. We hypothesize the identified small-molecules may be repurposed to limit viral recognition of host cells and/or disrupt host-virus interactions. A ranked list of compounds is given that can be tested experimentally. br
Search on Google
Collection: Preprints Database: ChemRxiv Document Type: Preprint Type of study: Diagnostic study Year: 2020

Similar

MEDLINE

...
LILACS

LIS

Search on Google
Collection: Preprints Database: ChemRxiv Document Type: Preprint Type of study: Diagnostic study Year: 2020
...