Screening for Inhibitors of Main Protease in SARS-CoV-2: In Silico and In Vitro Approach Avoiding Peptidyl Secondary Amides
Kazuki Yamamoto, Nobuaki Yasuo, Masakazu Sekijima
Abstract
M. Although nitro groups were enriched in the substructure of the hit compounds, they did not significantly contribute to the binding interaction in the predicted docking poses. Physicochemical properties prediction showed good oral absorption. These new scaffolds are promising candidates for future optimization.
Topics & Concepts
In silicoVirtual screeningChemistryProteaseBioavailabilityIn vitroPeptidomimeticPolar surface areaDocking (animal)Combinatorial chemistryIC50Chemical spaceIn vivoPharmacologyComputational biologyBiochemistryEnzymeDrug discoveryBiologyMedicineMoleculeOrganic chemistryBiotechnologyNursingPeptideGeneSARS-CoV-2 and COVID-19 ResearchComputational Drug Discovery MethodsInfluenza Virus Research Studies