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Novel inhibitors of the main protease enzyme of SARS-CoV-2 identified via molecular dynamics simulation-guided in vitro assay

Jennifer Loschwitz, Anna Jäckering, Monika Keutmann, Maryam Olagunju, Raphael J. Eberle, Mônika A. Coronado, Olujide O. Olubiyi, Birgit Strodel

2021Bioorganic Chemistry41 citationsDOIOpen Access PDF

Topics & Concepts

ChemistryProteaseIn silicoEnzymeDrug repositioningBiochemistryNatural productActive siteDrugPharmacologyComputational biologyBiologyGeneComputational Drug Discovery MethodsVitamin C and Antioxidants ResearchPhytochemistry and Bioactivity Studies
Novel inhibitors of the main protease enzyme of SARS-CoV-2 identified via molecular dynamics simulation-guided in vitro assay | Litcius