Virtual screening, ADMET prediction and dynamics simulation of potential compounds targeting the main protease of SARS-CoV-2
Rohitash Yadav, Mohammed Imran, Puneet Dhamija, Dheeraj Kumar Chaurasia, Shailendra Handu
Abstract
experimental validation against SARS-CoV-2. Communicated by Ramaswamy H. Sarma.
Topics & Concepts
AutoDockVirtual screeningPolyproteinsLipinski's rule of fiveDocking (animal)Molecular dynamicsComputational biologyProteaseSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Drug discoveryChemistryCoronavirusCoronavirus disease 2019 (COVID-19)BioinformaticsComputational chemistryBiologyBiochemistryEnzymeMedicineInfectious disease (medical specialty)DiseaseNursingIn silicoPathologyGeneComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchSynthesis and biological activity