Computational investigation of drug bank compounds against 3C-like protease (3CLpro) of SARS-CoV-2 using deep learning and molecular dynamics simulation
Tushar Joshi, Priyanka Sharma, Shalini Mathpal, Tanuja Joshi, Priyanka Maiti, Mahesha Nand, Veena Pande, Subhash Chandra
Topics & Concepts
Docking (animal)Molecular dynamicsProteaseChemistrySevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)DrugCoronavirus disease 2019 (COVID-19)EnzymeDrug developmentStereochemistryPharmacologyBiochemistryComputational biologyBiologyComputational chemistryMedicineInfectious disease (medical specialty)Veterinary medicineDiseasePathologyComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 Researchthermodynamics and calorimetric analyses