Our program is focused on developing molecules that inhibit the function of the main protease of SARS-CoV-2, Mpro, to potentially stop or slow down the virus’ ability to replicate and cause disease. Mpro is an enzyme of the virus that severs a large poly-peptide into functional proteins that enable the virus to replicate in the human host. Since this protease does not have human analogs, potential inhibitors may not affect any human proteins and therefore toxic side effects may be minimized. Several crystal structures of this enzyme have been published, including a high resolution image published on March 20, 2020 (Science 2020, DOI 10.1126/science.abb3405).
Using high performance computing and artificial intelligence, we identified multiple molecules in various libraries comprised of 1.2 billion compounds, which could potentially inhibit Mpro. Several of these compounds were synthesized and tested in biological assays. Upon completion of those assays, two of the most promising compounds were tested in animal models. The data from these animal studies showed that administration of the drugs demonstrated comparable efficacy to Remdesivir, at the time the only FDA-approved COVID-19 anti-viral. We are working with our collaborators to perform combinatorial synthetic medicinal chemistry to evaluate whether we can increase potency and optimize pharmacokinetics of our compounds, and then take a lead compound into pre-clinical testing.
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