The SARS-CoV-2 outbreak caused an unprecedented global public health threat, having a high transmission rate with currently no drugs or vaccines approved. An alternative powerful additional approach to counteract COVID-19 is in silico drug repurposing. The SARS-CoV-2 main protease is essential for viral replication and an attractive drug target. In this study, we used the virtual screening protocol with both long-range and short-range interactions to select candidate SARS-CoV-2 main protease inhibitors. First, the Informational spectrum method applied for small molecules was used for searching the Drugbank database and further followed by molecular docking. After in silico screening of drug space, we identified 57 drugs as potential SARS-CoV-2 main protease inhibitors that we propose for further experimental testing.
【저자키워드】 Drug repurposing, SARS-CoV-2, Virtual screening, main protease Mpro, ISM, 【초록키워드】 COVID-19, Vaccine, protocol, molecular docking, drug, in silico, inhibitors, database, SARS-CoV-2 main protease, outbreak, viral replication, drug target, small molecule, inhibitor, Interaction, global public health, transmission rate, approach, was used, caused, approved, applied, 【제목키워드】 repurposing, drug, novel, candidate,