The COVID-19 outbreak has thrown the world into an unprecedented crisis. It has posed a challenge to scientists around the globe who are working tirelessly to combat this pandemic. We herein report a set of molecules that may serve as possible inhibitors of the SARS-CoV-2 main protease. To identify these molecules, we followed a combinatorial structure-based strategy, which includes high-throughput virtual screening, molecular docking and WaterMap calculations. The study was carried out using Protein Data Bank structures 5R82 and 6Y2G. DrugBank, Enamine, Natural product and Specs databases, along with a few known antiviral drugs, were used for the screening. WaterMap analysis aided in the recognition of high-potential molecules that can efficiently displace binding-site waters. This study may help the discovery and development of antiviral drugs against SARS-CoV-2.
【저자키워드】 SARS-CoV-2, Drug discovery, main protease, water thermodynamics, structure based drug design, 【초록키워드】 Structure, pandemic, antiviral drugs, molecular docking, Virtual screening, protease, antiviral drug, COVID-19 outbreak, DrugBank, inhibitor, Analysis, Protein Data Bank, natural, help, identify, carried, globe, include, were used, Enamine, 【제목키워드】 SARS-CoV-2 main protease, Rapid, inhibitor,