The coronavirus disease, COVID-19, caused by the novel coronavirus SARS-CoV-2, which first emerged in Wuhan, China and was made known to the World in December 2019 turned into a pandemic causing more than 126,124 deaths worldwide up to April 16th, 2020. It has 79.5% sequence identity with SARS-CoV-1 and the same strategy for host cell invasion through the ACE-2 surface protein. Since the development of novel drugs is a long-lasting process, researchers look for effective substances among drugs already approved or developed for other purposes. The 3D structure of the SARS-CoV-2 main protease was compared with the 3D structures of seven proteases, which are drug targets, and docking analysis to the SARS-CoV-2 protease structure of thirty four approved and on-trial protease inhibitors was performed. Increased 3D structural similarity between the SARS-CoV-2 main protease, the HCV protease and α-thrombin was found. According to docking analysis the most promising results were found for HCV protease, DPP-4, α-thrombin and coagulation Factor Xa known inhibitors, with several of them exhibiting estimated free binding energy lower than −8.00 kcal/mol and better prediction results than reference compounds. Since some of the compounds are well-tolerated drugs, the promising in silico results may warrant further evaluation for viral anticipation. DPP-4 inhibitors with anti-viral action may be more useful for infected patients with diabetes, while anti-coagulant treatment is proposed in severe SARS-CoV-2 induced pneumonia.
【저자키워드】 SARS-CoV-2, coronavirus, docking, protease inhibitors, DPP-4 inhibitors, HCV protease inhibitors, a-thrombin inhibitors, 【초록키워드】 COVID-19, Treatment, coronavirus disease, pandemic, Pneumonia, drugs, drug, diabetes, protease, in silico, SARS-CoV-1, inhibitors, HCV, binding energy, Anti-viral, Coagulation, Protease inhibitor, ACE-2, death, targets, Proteases, inhibitor, 3D structure, compounds, Analysis, similarity, Invasion, host cell, factor Xa, Compound, novel coronavirus SARS-CoV-2, surface protein, sequence identity, researcher, effective, severe SARS-CoV-2, Wuhan, China, Seven, caused, approved, was performed, long-lasting, infected patient, Increased, exhibiting, the SARS-CoV-2, 【제목키워드】 novel,