: What known compounds are thought to be possible agents to disrupt the binding of the sars-cov-2 virus to the ACE2 receptor? The SUMMIT supercomputer has very recently screened thousands of potential compounds that might interrupt

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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

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Docking Results for the Host-Virus Interface (S-protein-ACE2 Receptor Complex)

Of the top 41 ranked compounds, we highlight four (with scores ranging from -7.4 to -
7.1) based on their poses, which are represented in figure 2. These highlighted compounds are
pemirolast41-42 (ZincID: 5783214), isoniazid pyruvate (ZincID: 4974291), nitrofurantoin
(ZincID: 3875368), and eriodictyol (ZincID: 58117). Of the four small-molecules shown in
figure 2, the top-ranked, pemirolast, is an anti-allergy medication or for use in treating chronic
asthma41-42, while the second and third of the highlighted hits are related to well-known
antibiotics, with nitrofurantoin an antibiotic for use against urinary tract infections43 and
isoniazid pyruvate being a metabolite of the tuberculous antibiotic Isoniazid44. The last,
Eriodictyol, is a flavanone found in Herba Santa and is a traditional herbal remedy used for
asthma and treating colds45

Docking Results for the Isolated Virus S-protein Host Recognition Domain

The three top-scoring ligands (with ZINC15 annotations denoting regulatory data
available) for the isolated S-protein were: Cepharanthine, Ergoloid, and Hypericin.
Cepharanthine and Hypericin are both natural products with both having been the subject of
multiple studies on their ability to act as antiviral46-49 agents (including against coronaviruses47,
49), while Ergoloid is an FDA approved50 drug component of interest in dementia therapies51-53

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