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?:abstract
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The number of cases of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection (COVID-19) has reached over 114,000. SARS-CoV-2 caused a pandemic in Wuhan, China, in December 2019 and is rapidly spreading globally. It has been reported that peptide-like anti-HIV-1 drugs are effective against SARS-CoV Main protease (M(pro)). Due to the close phylogenetic relationship between SARS-CoV and SARS-CoV-2, their main proteases share many structural and functional features. Thus, these drugs are also regarded as potential drug candidates targeting SARS-CoV-2 M(pro). However, the mechanism of action of SARS-CoV-2 M(pro) at the atomic-level is unknown. In the present study, we revealed key interactions between SARS-CoV-2 M(pro) and three drug candidates by performing pharmacophore modeling and 1 μs molecular dynamics (MD) simulations. His41, Gly143, and Glu166 formed interactions with the functional groups that were common among peptide-like inhibitors in all MD simulations. These interactions are important targets for potential drugs against SARS-CoV-2 M(pro).
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?:doi
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10.1038/s41598-020-69337-9
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document_parses/pdf_json/7d258cc428c5deffc24d5d63c6230c61f40a33f1.json
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document_parses/pmc_json/PMC7385649.xml.json
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?:title
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Identification of key interactions between SARS-CoV-2 main protease and inhibitor drug candidates
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