Potential anti-viral activity of approved repurposed drug against main protease of SARS-CoV-2: an <i>in silico</i> based approach
Saurov Mahanta, Purvita Chowdhury, Neelutpal Gogoi, Nabajyoti Goswami, Debajit Borah, Rupesh Kumar, Dipak Chetia, Probodh Borah, Alak Kumar Buragohain, Bhaskarjyoti Gogoi
Abstract
Ritonavir and Lopinavir. Additionally, Viomycin formed higher number of H-bonds with SARS-CoV-2 Main Protease than its co-crystallised inhibitor compound N3. Molecular dynamics simulation further showed that Viomycin embedded deeply inside the binding pocket and formed robust binding with SARS-CoV-2 Main Protease. Therefore, we propose that Viomycin may act as a potential inhibitor of the Main Protease of SARS-CoV-2. Further optimisations with the drug may support the much-needed rapid response to mitigate the pandemic.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
ProteaseLopinavirVirologyRitonavirDrugDrug repositioningDocking (animal)CoronavirusPharmacologyChemistryBiologyCoronavirus disease 2019 (COVID-19)MedicineVirusViral loadEnzymeBiochemistryVeterinary medicineInfectious disease (medical specialty)PathologyAntiretroviral therapyDiseaseComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 Researchthermodynamics and calorimetric analyses