Use supercomputers to discover 125 natural compounds that may fight COVID-19

, June 22, 2020 /
BiovalleyBIOON // Baudry Laboratories at the University of Alabama at Huntsville (UAH) identified 125 compounds with the potential to fight THE COVID-19 virus from the first 50,000 natural compounds quickly evaluated by supercomputersthis is the first time a supercomputer has used a supercomputer to evaluate the therapeutic effect of natural compounds on proteins produced by COVID-19The lab, located at UAH's Shelby Technology Center, is currently using HP's Cray Sentinel supercomputer to look for potential precursors of drugs to help fight the global pandemicUAH team is led by molecular biophysicist DrJerome Baudry, who is chaired by Pei-Ling Chan of the Department of Biological SciencesDrBaudry used HPE's Cray Sentinel system to post his COVID-19 research historyvideoon his blogHis research is in collaboration with the University of Mississippi School of Pharmacy, HPE, and the National Center for Natural Products Researchpicture source:
"We've used supercomputers to predict the most likely natural products associated with three SARS-CoV-2 virus proteins," DrBaudry saidSARS-CoV-2 is a virus that causes COVID-19"Of the 50,000 natural products we studied using supercomputers, we found that there are hundreds of proteins that may bind to the proteins of interest, " he saidWe've found 125 further -- but there may be more -- which is particularly interesting because they bind where we're interested, they're neither too big nor too small, and have the chemical properties of the drug 'There are many different natural sources of chemicals we are interested in, ' dr " many were extracted from medicinal plants common lying in the United States, as well as many plants from further Southeast Asia and South America, as well as some bacteria strains and fungi from farther south Asia and South America "
promising compounds will undergo a computational technique called pharmaco-action analysis to identify commonalities in these chemicals and identify important chemical characteristics for future research the next phase of the study of these compounds is in vitro testing using live viruses and living cells in a cooperative laboratory Those found to be most effective chemical molecules will form the basis of future drug research and development processes, including testing efficacy, tolerance and side effects in human trials This process may also include chemical modificationtos to make the drug more effective, more tolerant, or both "Maybe we need cocktail therapy, like many anti-AIDS therapies," But each drug survives a long and tortuous process of research and testing, starting with binding to proteins It is this initial event that we are simulating here with a supercomputer Dr Baudry said Usually this takes a long time and a lot of money to achieve, but with supercomputers, we can complete this initial discovery step faster and cheaper For COVID-19, everything is accelerating, so the entire process, which could take up to a decade, may be shortened "
, according to Dr Kendall Byler, a researcher at The Baudry Laboratory, more drugs are being prepared for supercomputer testing Dr Byler has extensive experience in using computational methods for natural product research "In fact, we wanted to test more than 400,000 compounds," dr Byler said "
block protein In the first trials, scientists found that natural compounds may bind to two important proteins, COVID-19 papaya protease (PLpro) and main protease (Mpro) These proteins are enzymes from the viral genome that process all viral proteins in infected cells Infected cells are forced to make them so that the virus can replicate "If we can stop these viral proteins from self-assembling and performing their function within cells, then while we may not be able to save an infected cell, we will stop the virus from replicating and it will die with that cell," If we find a chemical stuck to these reaction areas of proteins, treatment reactions will no longer be possible, and we will prevent infected cells from making and releasing more viruses "
third interesting protein is COVID-19," a key protein that the virus attaches to cells to activate the infection process This stingprotein is present on the surface of the virus, giving the virus a typical coronal appearance It binds to a protein called ACE2 on the cell surface and begins the infection process "We're trying to find a chemical that can bind to the surface of the virus's stingprotein to prevent it from binding to the cell's ACE2," said Dr Baudry photo source: Michael Mercier
In the first models, scientists discovered 24 compounds that bind to the stingprotein, 41 molecules that can bind to the main protease, and 60 compounds that can bind pl-pro proteases Artificial Intelligence and Ancient Knowledge Sentinel supercomputers, located in the Microsoft Azure data center in Texas, are working faster than ever, and an HPE team is helping to do just that Dr Baudry's UAH team can access Sentinel's power through Microsoft Azure's cloud Dr , says Sentinel helps reduce the time it takes to detect compounds from months or even years to weeks The supercomputer, which is equivalent to 20,000 operations per second per second for everyone on Earth, can store more than 45 years of high-definition video Baudry says the fight to prevent COVID-19 from sometimes having devastating health consequences has brought modern, high-power artificial intelligence back to life with the oldest therapeutic knowledge of mankind "Even five years ago, it was impossible," he said "Fortunately for us, this very advanced, very fast computing power came up when we needed it so much." (BioValleyBioon.com) References: Lab finds 125 naturally singds with compounds with the