Theoretical Insights into the Anti-SARS-CoV-2 Activity of Chloroquine and Its Analogs and In Silico Screening of Main Protease Inhibitors
A. S. Achutha, V.L. Pushpa, Suchitra Surendran
Abstract
than hydroxychloroquine and primaquine. The molecular dynamic simulations of the hits were carried out to determine the binding stabilities. Finally, we propose four compounds that show drug likeness toward SARS-CoV-2 that can be further validated through in vitro and in vivo studies.
Topics & Concepts
ChloroquineHydroxychloroquineDocking (animal)ProteaseChemistryIn silicoCysteine proteasePharmacologyDrug discoveryBiochemistryStereochemistryEnzymeBiologyCoronavirus disease 2019 (COVID-19)MedicineInfectious disease (medical specialty)NursingPathologyGeneImmunologyMalariaDiseaseComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchSynthesis and biological activity