Novel inhibitors to ADP ribose phosphatase of SARS-CoV-2 identified by structure-based high throughput virtual screening and molecular dynamics simulations
Dhrumi C. Patel, Katherine R. Hausman, Muhammad Arba, Annie Tran, Phillip M. Lakernick, Chun Wu
Topics & Concepts
Virtual screeningMolecular dynamicsSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Computational biologyDocking (animal)CoronavirusPhosphataseChemistrySars virusDrug discoveryCoronavirus disease 2019 (COVID-19)EnzymeCombinatorial chemistryBiologyComputational chemistryBiochemistryMedicineInfectious disease (medical specialty)NursingDiseasePathologyComputational Drug Discovery MethodsPARP inhibition in cancer therapyProtein Structure and Dynamics