Husband-and-wife University of Waterloo researchers identify ideal drug target areas on COVID-19 molecule

University of Waterloo researchers who have pinpointed ideal areas where drug molecules can bind to the COVID-19 virus are now finding promising results in the use of existing medications to treat it and other severe acute respiratory syndrome coronaviruses. Led by husband-and-wife Waterloo professors Aravindhan Ganesan and Subha Kalyaanamoorthy, the research team, including undergraduates, isolated the main protease that causes COVID-19 to replicate. Through molecular simulation, the researchers identified promising areas on the protease where drugs can bind and take effect. “Specifically, we identified a lateral pocket that was partially hidden near the binding site of the (main protease),” said Ganesan, a pharmacy professor who specializes in molecular modeling and simulation, in a news release from the university. “Our simulation showed that the ligands—molecules that bind to proteins—engaging with this pocket could stay attached to the protein for quite some time as opposed to the others not interacting with the pocket. This is an ideal characteristic, as it means that drug molecules could adhere to this pocket on the (protease) for some time, allowing medication to take effect.” The study's findings—which were completed remotely from the researchers’ homes—were published this past April in the Nature Scientific Reports Journal. The researchers uncovered important characteristics of the COVID-19 virus that could inform drug design. But recognizing the resources needed to design a new drug, Ganesan and Kalyaanamoorthy have extended their study to examine the molecular structures of existing medications and to see if any approved drugs can be used to target the COVID-19 protease. “There are thousands of drugs that could potentially be used to target the (main protease), so to narrow down our search, we’ll be using machine learning,” said Kalyaanamoorthy, a chemistry professor and an expert in bioinformatics and drug design. “My lab has developed a sophisticated tool combining our own machine learning method and an advanced computer-aided drug design approaches to identify possible drugs. We have discovered a few drugs that can affix to the lateral pocket on the (COVID-19 protease) that are currently being tested in wet lab.” Ganesan said this research has implications beyond COVID-19. “The hope is that by understanding (the main COVID-19 protease), we identify a viable target for treatments not just of COVID-19 but of future viruses in the SARS-CoV family.”

Husband-and-wife University of Waterloo researchers identify ideal drug target areas on COVID-19 molecule

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