The OakRidger (Oak Ridge National Labs – ORNL):
“…Two top candidates are now in clinical trials. One is QUERCETIN, a plant chemical found in most fruits and vegetables. The other is … Hypericin, an antidepressant derived from St. John’s Wort, a wild plant long used for mental health conditions.“
Researchers using Summit, one of the world’s most powerful supercomputers, which is located at Oak Ridge National Laboratory, are identifying drug candidates that, based on calculations and experiments, show promise for treating COVID-19.
Some of the drugs picked by the supercomputer are being tested in clinical trials, said Jeremy C. Smith, the first University of Tennessee — ORNL Governor’s Chair and also founding director of the ORNL-UT Center for Molecular Biophysics.
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Smith said that he instigated the ORNL-UT work on the SARS COV-2 virus after learning on Jan. 30 about a paper published by Chinese scientists. They had derived three-dimensional (3D) models of the coronavirus spike interacting with the ACE-2 receptor of the human host cell, allowing the virus to enter the cell and make it replicate the virus.
The next day, team member Micholas Dean Smith, while himself fighting a flu infection, started using molecular dynamics simulations of the target on Summit and then calculated how well any of a long list of known drugs would “dock,” or fit snugly like a key in a lock, in the interface where the novel coronavirus spike latches onto the host cell receptor protein to gain entry. He and Jeremy Smith then published the Feb. 20 paper on a preprint server to get the results out quickly.
Two of the candidates at the top of the list from those initial calculations are now in clinical trials. One is quercetin, a plant chemical found in most fruits and vegetables. It had been previously shown to be effective against the virus that causes severe acute respiratory syndrome (SARS), the epidemic recognized in 2003. Chinese researchers published a paper in 2004 that showed that small molecules of quercetin blocked the entry of the SARS coronavirus (SARS COV-1) into human host cells.
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The other candidate from the initial screen that is now under clinical testing is Hypericin, an antidepressant derived from St. John’s Wort, a wild plant long used for mental health conditions.
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