Flavonoids as potential therapeutics against novel coronavirus disease-2019 (nCOVID-19)
Gourav Rakshit, Pankaj Dagur, Swaha Satpathy, Arjun Patra, Alok Jain, Manik Ghosh
Abstract
screening such as ADMET prediction has been performed which predicted that the selected flavonoids have good pharmacokinetics and pharmacodynamics properties. Molecular dynamics simulation studies and MM-PBSA binding free energy calculations showed luteolin to be a more effective candidate against viral protein Mpro. The novelty of the approach mainly rests in the identification of potent anti-viral natural molecules from natural products flavonoid group of molecules to be effective against the latest coronavirus infection.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
LuteolinKaempferolIn silicoAutoDockChemistryDrug discoveryPharmacologyDrugCoronavirusSmall moleculeFlavonoidAstragalinNatural productDrugBankComputational biologyTraditional medicineCoronavirus disease 2019 (COVID-19)BiochemistryBiologyMedicineInfectious disease (medical specialty)DiseaseGeneAntioxidantPathologyComputational Drug Discovery MethodsPharmacological Effects of Natural CompoundsSARS-CoV-2 and COVID-19 Research