After virtually screening 640
existing drug compounds, researchers have revealed that PC786 potently targets
several SARS-CoV-2 receptors, making it a candidate to fight COVID-19.
A potential COVID-19 antiviral
therapeutic has been identified by researchers following a virtual screening of
existing drugs.
According to the new study, virtually
screening compounds to model their interactions with the SARS-CoV-2, the virus causing COVID-19, may not only enable
scientists to more easily identify antiviral drugs that work against the virus,
but also inform the search for viable vaccine candidates.
Conducted by researchers at Uppsala University, Sweden, the
study showed that by screening for interactions with certain structural domains
and active sites on the virus, this structure-based approach allowed them to identify
existing drugs that can be repurposed, including therapies developed to treat
MERS-CoV, SARS-CoV, Ebola, and HIV. They highlight that this approach may also
assist with the development of new drugs and protein-based COVID-19 vaccines
with fewer experiments and higher reliability than traditional methods.
The researchers say that information
about SARS-CoV-2 reported from its recent genome sequencing has revealed key
targets for drugs and vaccines, including the Spike (S) protein complex, which
helps to mediate viral entry into host cells, as well as the main protease, an
enzyme that enables viral replication and transcription. To test how these
elements of the virus’ structure may be used to search virtually for
prospective drugs, PhD student from Uppsala University Pritam Kumar Panda and
colleagues computationally screened 640 antiviral compounds from a database
against the S protein and main protease using AutoDock Vina, an open-source
programme for identifying the ‘best fit’ orientation of a molecule that binds
to a protein.
The researchers then used two additional programs, UCSF Chimera and Discovery Studio Visualizer, to analyse these molecular orientations. The researchers found that an antiviral polymerase inhibitor PC786 targets several SARS-CoV-2 receptors with high affinity, making it a standout among the antiviral drugs they studied.
Panda and the researchers also identified
several additional antiviral drugs with strong binding affinities to the S
protein and main protease, revealing a number of drugs that may be candidates
for further research in efforts to fight COVID-19.
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