A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening.


Type
Article
Change log
Authors
Gorgulla, Christoph 
Padmanabha Das, Krishna M 
Leigh, Kendra E 
Cespugli, Marco 
Fischer, Patrick D 
Abstract

The unparalleled global effort to combat the continuing severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) pandemic over the last year has resulted in promising prophylactic measures. However, a need still exists for cheap, effective therapeutics, and targeting multiple points in the viral life cycle could help tackle the current, as well as future, coronaviruses. Here, we leverage our recently developed, ultra-large-scale in silico screening platform, VirtualFlow, to search for inhibitors that target SARS-CoV-2. In this unprecedented structure-based virtual campaign, we screened roughly 1 billion molecules against each of 40 different target sites on 17 different potential viral and host targets. In addition to targeting the active sites of viral enzymes, we also targeted critical auxiliary sites such as functionally important protein-protein interactions.

Description
Keywords
Drugs, High-Performance Computing in Bioinformatics, Structural Biology, Virology
Journal Title
iScience
Conference Name
Journal ISSN
2589-0042
2589-0042
Volume Title
24
Publisher
Elsevier BV