In silico screening-based discovery of novel covalent inhibitors of the SARS-CoV-2 3CL protease
Muya Xiong, Tianqing Nie, Qiang Shao, Minjun Li, Haixia Su, Yechun Xu
Topics & Concepts
ChemistryCovalent bondVirtual screeningIn silicoProteasePeptidomimeticSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)EnzymeCoronavirusCombinatorial chemistrySmall moleculeLigand (biochemistry)StereochemistryBinding siteEnzyme inhibitorIC50Coronavirus disease 2019 (COVID-19)BiochemistryDrug discoveryIn vitroInfectious disease (medical specialty)ReceptorOrganic chemistryPeptideMedicineGenePathologyDiseaseComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 Researchvaccines and immunoinformatics approaches