Laporte, Stephanie: Designing an Oral Drug for SARS-CoV-2

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Title: Designing an Oral Drug for SARS-CoV-2

Name: Stephanie Laporte

Home Institute: Brandeis University

Programs: RISE program

Other contributors: Mark Dresel, Evan Lenkeit, Spencer Knapp

Abstract: Remdesivir (Gilead Sciences) is a drug treatment for severely ill Covid-19 patients. However, protocol that requires it be administered intravenously. Because the pandemic is global in scale, it is vital that an orally available drug be developed to help those who test positive for Covid-19. By using force field calculations and protein docking simulations, we are identifying isosorbide analogues that best mimic remdesivir’s structure and behavior when interacting with the RNA dependent RNA polymerase of SARS-CoV-2, and that we anticipate will also be cost effective and orally available. For our best candidates, we would also intend to evaluate their potency, stability, and safety in vitro and in vivo. Our preliminary results suggest that we are able to create analogues that roughly match the backbone of remdesivir, but do not dock into the RNA polymerase in an analogous fashion. Future studies will focus on changes to the new analogues so that they dock more effectively in simulation, and ultimately on the identification of a suitable analogue to synthesize in the lab.

Biography: Stephanie Laporte is a rising senior at Brandeis University majoring in Chemistry and minoring in Social Justice Social Policy. She enjoys being in the lab but during this summer has found an appreciation for computational chemistry. A fun fact about Stephanie is that she enjoys being in the sun any time she has the chance, no matter how hot it may be. She hopes that the connections she has made through the RISE program during this summer continue on long after it has ended!