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San Diego supercomputer uncovers several potential COVID-19 treatments

Some available over-the-counter
San Diego Supercomputer Center researchers identify several promising COVID-19 treatments
Posted at 9:42 PM, Jan 05, 2021

SAN DIEGO (KGTV) — With the help of a supercomputer at UC San Diego, researchers have identified several promising drugs approved for other diseases that might work as treatments for COVID-19.

For the last several months, a team led by Valentina Kouznetsova and Igor Tsigelny at the San Diego Supercomputer Center has been scouring the FDA database of approved drugs, running complicated molecular simulations to find compounds that might be just the right fit to smother the virus.

Their first simulations in April identified 64 potential drugs that could theoretically target a particular piece of the virus’ machinery, an enzyme the virus uses to replicate itself known as main protease. Eight of those drugs have since proceeded to trials for COVID-19, Tsigelny said.

Their second round of simulations, published to a journal in September, identified another 147 compounds that could theoretically target a second piece of the virus’ replication machinery, known as papain-like protease.

These existing drugs include ones already used to fight viruses like HIV and Hepatitis C, along with drugs used to treat cancers and high cholesterol.

Sometimes theoretical treatments don’t translate into success in clinical trials. The researchers’ September study referenced hydroxychloroquine as a potential viral inhibitor, although the study did not rank the anti-malaria drug among their most promising candidates. In November, other researchers published a study showing the drug did not benefit patients hospitalized with COVID-19.

But other drugs offer hope. One of the most promising potential treatments uncovered by the computer modeling is Vitamin D3, Kouznetsova said.

A team led by researchers at Harvard University recently announced a nationwide study on Vitamin D as a treatment for COVID-19, which is currently enrolling patients.

Tsigelny and Kouznetsova have used this computer-aided search mechanism before to find a promising treatment for Parkinson’s that is currently in clinical trials.

They say on a normal desktop computer, each simulation would take weeks. But on the Comet supercomputer at UC San Diego, a scan takes about two days, allowing researchers to fine-tune the process.

Although many of the potential drugs identified by the computer simulations require a prescription, several are available over-the-counter. In addition to Vitamin D3, the simulations found Vitamin E acetate and Vitamin E succinate might also inhibit the virus’ papain-like protease.

A mineral supplement called calcium glubionate, a compound found in citrus fruits called hesperidin, and a plant pigment found in apples called rutin may help block the virus’ main protease, the first study found.

An upcoming study that has yet to be published looked for compounds that attack the virus a different way, blocking its spike protein from unlocking the molecular gateway into our cells called ACE2. That unpublished study found potential in curcumin, lutein, linoleic acid, and Vitamin B2, Tsigelny said.

None of the compounds mentioned above are authorized by the FDA to treat COVID-19. Individuals should consult a doctor before experimenting with vitamins, minerals and other compounds, Tsigelny cautioned.