In Silico Drug Repurposing for SARS-CoV-2 Main Proteinase and Spike Proteins
Irene Maffucci, Alessandro Contini
Abstract
High Resolution Image Download MS PowerPoint Slide The pandemic caused by SARS-CoV-2 is currently representing a major health and economic threat to humanity. So far, no specific treatment to this viral infection has been developed and the emergency still requires an efficient intervention. In this work, we used virtual screening to facilitate drug repurposing against SARS-CoV-2, targeting viral main proteinase and spike protein with 3000 existing drugs. We used a protocol based on a docking step followed by a short molecular dynamic simulation and rescoring by the Nwat-MMGBSA approach. Our results provide suggestions for prioritizing in vitro and/or in vivo tests of already available compounds.
Topics & Concepts
In silicoRepurposingDrug repositioningVirtual screeningSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Drug discoveryComputational biologyDrugCoronavirus disease 2019 (COVID-19)Spike (software development)Spike ProteinDocking (animal)2019-20 coronavirus outbreakVirologyDrug developmentBiologyPharmacologyBioinformaticsComputer scienceMedicineBiochemistryInfectious disease (medical specialty)GenePathologyNursingOutbreakDiseaseEcologySoftware engineeringComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 Researchvaccines and immunoinformatics approaches