​Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) causes COVID-19, a disease characterized by hypoxia and systemic inflammation. Nitric oxide (NO) is known to promote pulmonary vasodilation, which can be beneficial in a low oxygen state. Novel compounds were modeled around a well-known NO donor to combat vascular endothelial dysfunction in COVID-19, and Cayman’s in silico modeling services performed drug-protein interaction studies. The compounds were modeled against nine key SARS-CoV-2 targets using Maestro Schrödinger Suite software (Glide docking). Docking scores and intermolecular interactions within the target’s key binding sites were compared between investigational compounds and known antivirals. Several novel agents tested had better GlideScores (a prediction of ligand affinity) against the papain-like protease (PL^pro) of SARS-CoV-2 compared with known antiviral drugs. We concluded there is a high likelihood these novel compounds will prove to be of therapeutic value against COVID-19. 

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To cite this poster: Schmedtje, J.F. Jr. and Assar, Z. Novel experimental therapeutics for COVID-19 derived from a nitric oxide donor. Poster presented at: American Heart Association Scientific Sessions Virtual Meeting; November 13-17, 2020.