Evaluation of flavonoids as potential inhibitors of the SARS-CoV-2 main protease and spike RBD: Molecular docking, ADMET evaluation and molecular dynamics simulations
Hanine Hadni, Asmae Fitri, Adil Touimi Benjelloun, Mohammed Benzakour, Mohammed Mcharfi
Topics & Concepts
ChemistrySilibininDocking (animal)In silicoMolecular dynamicsProteaseSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)StereochemistryComputational biologyAmentoflavonePharmacologyBiochemistryCombinatorial chemistryCoronavirus disease 2019 (COVID-19)EnzymeComputational chemistryBiologyInfectious disease (medical specialty)DiseasePathologyGeneNursingMedicineComputational Drug Discovery MethodsSynthesis and biological activityPharmacological Effects of Natural Compounds