Computational assessment of select antiviral phytochemicals as potential SARS-Cov-2 main protease inhibitors: molecular dynamics guided ensemble docking and extended molecular dynamics
Sanjay D. Sawant, Rajesh B. Patil, Manoj Khawate, Vishal P. Zambre, Vaibhav Shilimkar, Suresh Jagtap
Topics & Concepts
Docking (animal)Molecular dynamicsProteaseSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Computational biologyCoronavirus disease 2019 (COVID-19)ChemistryVirologyBiologyEnzymeComputational chemistryMedicineBiochemistryInfectious disease (medical specialty)PathologyDiseaseNursingComputational Drug Discovery MethodsPharmacological Effects of Natural CompoundsFree Radicals and Antioxidants