Computational and experimental insights on the interaction of artemisinin, dihydroartemisinin and chloroquine with SARS-CoV-2 spike protein receptor-binding domain (RBD)
Giovanni Ribaudo, Paolo Coghi, Li Yang, Jerome P. L. Ng, Andrea Mastinu, Maurizio Memo, Vincent Kam Wai Wong, Alessandra Gianoncelli
Abstract
. Docking studies showed that the compounds interfere with the same region of the protein and molecular dynamics (MD) simulations demonstrated the stability of the predicted complexes. Bio-layer interferometry showed that chloroquine dose-dependently binds RBD (KD = 35.9 µM) more efficiently than artemisinins. [Formula: see text].
Topics & Concepts
ChloroquineArtemisininDihydroartemisininContext (archaeology)Docking (animal)CoronavirusChemistryPharmacologyDrug discoveryBiologyComputational biologyPlasmodium falciparumBiochemistryCoronavirus disease 2019 (COVID-19)MedicineInfectious disease (medical specialty)MalariaDiseaseImmunologyNursingPathologyPaleontologyComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchPhenothiazines and Benzothiazines Synthesis and Activities