Promising molecule for treatment of COVID-19

Date:
February 10, 2022
Source:
Uppsala University
Summary:
Researchers have succeeded in designing a molecule that inhibits
the replication of coronaviruses and that has great potential
for development into a drug suitable for treating COVID-19. The
molecule is effective against both the new variant and previously
identified coronaviruses.



FULL STORY ========================================================================== Uppsala researchers have succeeded in designing a molecule that inhibits
the replication of coronaviruses and that has great potential for
development into a drug suitable for treating COVID-19. The molecule
is effective against both the new variant and previously identified coronaviruses. The article has been published in the Journal of the
American Chemical Society.


==========================================================================
The new coronavirus has caused more than five million deaths. Many lives
could have been saved with antiviral drugs, but no treatment of this
type has been available to the healthcare system. During the pandemic, researchers around the world have tried to find a pharmaceutical, but
the development of new medications often takes a long time.

During the first months of the pandemic, researchers were able to
determine the structure of the coronavirus and how it functions at the molecular level. One of the viral enzymes was identified as a promising
target for a drug, which is a strategy that has been successful for
other viral diseases, such as AIDS. The idea is to design a molecule
with the ability to recognise and bind to the enzyme. This would block
its activity and thereby prevent the virus from producing new virus
particles, stopping the spread of the virus.

In 2020, researchers at Uppsala University, in collaboration with the
Drug discovery and Development platform at Scilifelab, began to screen for inhibitors of the enzyme. They used computer models to identify molecules
that can inhibit the enzyme's activity. This proved to be a fast way
to discover starting points for the design of pharmaceuticals. Access
to Swedish supercomputers has made it possible to evaluate several
hundred million different molecules to find those that can bind to the
enzyme. The molecules predicted by the models were then synthesised and
tested in experiments.

"The most promising molecule shows the same ability to inhibit the
replication of the new coronavirus as the active substance in Paxlovid,
a combination drug recently approved for treating COVID-19. Our molecule
works well on its own, and we have shown that the molecule is also
effective against previously identified variants of the coronavirus,"
says Jens Carlsson, associate professor and the article's lead author.

========================================================================== Story Source: Materials provided by Uppsala_University. Note: Content
may be edited for style and length.


========================================================================== Journal Reference:
1. Andreas Luttens, Hjalmar Gullberg, Eldar Abdurakhmanov, Duy Duc
Vo, Dario
Akaberi, Vladimir O. Talibov, Natalia Nekhotiaeva, Laura Vangeel,
Steven De Jonghe, Dirk Jochmans, Janina Krambrich, Ali Tas, Bo
Lundgren, Ylva Gravenfors, Alexander J. Craig, Yoseph Atilaw,
Anja Sandstro"m, Lindon W.

K. Moodie, AAke Lundkvist, Martijn J. van Hemert, Johan Neyts,
Johan Lennerstrand, Jan Kihlberg, Kristian Sandberg, U. Helena
Danielson, Jens Carlsson. Ultralarge Virtual Screening Identifies
SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity
against Coronaviruses.

Journal of the American Chemical Society, 2022; DOI:
10.1021/jacs.1c08402 ==========================================================================

Link to news story: https://www.sciencedaily.com/releases/2022/02/220210125815.htm

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