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An In-Silico Analysis of the Binding Affinities of HIV and HCV Protease Inhibitor Drugs to the SARS-CoV-2 Main Protease
Date of Award
Restricted Thesis: Campus only access
Bachelor of Science
Dr. Carol A. Parish
SARS-CoV-2 is a novel coronavirus responsible for the 2019-2020 outbreak of the disease known as COVID-19. Symptoms of this respiratory disease include a cough, fever, tiredness, and difficulty breathing. In severe cases, it can progress to pneumonia and respiratory failure. While the majority of those who contract this disease recover normally, the fatality rate and need for extended medical intervention is particularly high amongst vulnerable populations. These populations include those over the age of 60 and those with preexisting conditions such as asthma, diabetes, heart disease, or other conditions resulting in immune dysfunction. While no specific medicines have been developed for treating COVID-19, many currently existing drugs are being explored as potential treatments options. Schrödinger’s Glide program was used to generate unique poses for HIV/HCV protease inhibitors bound to the SARS-CoV-2 Mpro. Molecular dynamics (MD) and MMGBSA were used to estimate the binding affinity of each potential drug.
Airas, Justin, "An In-Silico Analysis of the Binding Affinities of HIV and HCV Protease Inhibitor Drugs to the SARS-CoV-2 Main Protease" (2020). Honors Theses. 1475.