In-silico drug repurposing for targeting SARS-CoV-2 main protease (M <sup>pro</sup> )
Shilpa Sharma, Shashank Deep
Abstract
). Further, in silico docking and MD simulation suggest that EGCG analogues ZINC21992196 and ZINC 169337541 may act as a better inhibitor.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
In silicoDrug repositioningApproved drugRepurposingProteaseDrugDocking (animal)Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)PharmacologyCoronavirusVirologyComputational biologyDrug discoveryCoronavirus disease 2019 (COVID-19)Protease inhibitor (pharmacology)2019-20 coronavirus outbreakChemistryInfectious disease (medical specialty)BiologyMedicineDiseaseVirusViral loadBiochemistryEnzymePathologyNursingGeneAntiretroviral therapyEcologyOutbreakComputational Drug Discovery MethodsDiverse Scientific Research Studiesthermodynamics and calorimetric analyses