Reckoning a fungal metabolite, Pyranonigrin A as a potential Main protease (Mpro) inhibitor of novel SARS-CoV-2 virus identified using docking and molecular dynamics simulation
Priyashi Rao, Arpit Shukla, Paritosh Parmar, Rakesh Rawal, Baldev Patel, Meenu Saraf, Dweipayan Goswami
Topics & Concepts
ProteaseDocking (animal)ChemistryPubChemVirusComputational biologyCoronavirusMetaboliteDrug discoveryHomology modelingVirologyViral replicationBiochemistryBiologyCoronavirus disease 2019 (COVID-19)EnzymeInfectious disease (medical specialty)DiseaseNursingMedicinePathologyComputational Drug Discovery MethodsCancer therapeutics and mechanismsthermodynamics and calorimetric analyses