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Scientific article
Open access
English

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

Published iniScience, vol. 24, no. 2, 102021
Publication date2021-02
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.

eng
Keywords
  • Drugs
  • High-Performance Computing in Bioinformatics
  • Structural Biology
  • Virology
Funding
  • NIAID NIH HHS - [R01 AI037581]
  • National Institute of General Medical Sciences -
  • NCI NIH HHS - [R01 CA200913]
  • National Institute of Allergy and Infectious Diseases -
  • Austrian Science Fund FWF - [J 4590]
  • NIGMS NIH HHS - [R01 GM136859]
Citation (ISO format)
GORGULLA, Christoph et al. A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening. In: iScience, 2021, vol. 24, n° 2, p. 102021. doi: 10.1016/j.isci.2020.102021
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Article (Published version)
Identifiers
ISSN of the journal2589-0042
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Technical informations

Creation01/02/2024 2:16:37 PM
First validation01/17/2024 1:47:36 PM
Update time01/17/2024 1:47:36 PM
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