Can Natural Products Stop the SARS-CoV-2 virus? a Docking and Molecular Dynamics Study of a Natural Product Database
Jurica Novak, Hrvoje Rimac, Shivananda Kandagalla, Maria Grishina, Vladimir Potemkin
Abstract
Eight molecules with appropriate ADMET properties are suggested as potential inhibitors. The greatest benefit of this study is the demonstration that these ligands can bind in the catalytic site but also to the groove between domains II and III, where they interact with a series of residues which have an important role in the dimerization and the maturation process of the enzyme.
Topics & Concepts
Natural productVirtual screeningDocking (animal)RepurposingChemistrySmall moleculeProteaseSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Computational biologyMolecular dynamicsCombinatorial chemistryEnzymeDrug discoveryDatabaseStereochemistryCoronavirus disease 2019 (COVID-19)BiochemistryBiologyComputer scienceInfectious disease (medical specialty)Computational chemistryMedicinePathologyEcologyNursingDiseaseComputational Drug Discovery MethodsSynthesis and biological activityMicrobial Natural Products and Biosynthesis