Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors
Sho Iketani, F. Forouhar, Hengrui Liu, Seo Jung Hong, Fang-Yu Lin, Manoj S. Nair, Arie Zask, Yaoxing Huang, Xing Li, Brent R. Stockwell, Alejandro Chavez, David D. Ho
Abstract
We report the identification of three structurally diverse compounds - compound 4, GC376, and MAC-5576 - as inhibitors of the SARS-CoV-2 3CL protease. Structures of each of these compounds in complex with the protease revealed strategies for further development, as well as general principles for designing SARS-CoV-2 3CL protease inhibitors. These compounds may therefore serve as leads for the basis of building effective SARS-CoV-2 3CL protease inhibitors.
Topics & Concepts
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Coronavirus disease 2019 (COVID-19)2019-20 coronavirus outbreakProteaseVirologyCoronavirus InfectionsSars virusLead (geology)BetacoronavirusComputational biologyBiologyMedicineEnzymeBiochemistryOutbreakInfectious disease (medical specialty)DiseasePathologyPaleontologyComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchTuberculosis Research and Epidemiology