Bisindolylmaleimide IX: A novel anti-SARS-CoV2 agent targeting viral main protease 3CLpro demonstrated by virtual screening pipeline and in-vitro validation assays
Yash Gupta, Dawid Maciorowski, Samantha E. Zak, Krysten A. Jones, Rahul S. Kathayat, Saara‐Anne Azizi, Raman Mathur, Catherine M. Pearce, David J. Ilc, Hamza Husein, Andrew S. Herbert, Ajay Bharti, Brijesh Rathi, Ravi Durvasula, Daniel P. Becker, B.C. Dickinson, John M. Dye, Prakasha Kempaiah
Topics & Concepts
Virtual screeningDocking (animal)In vitroComputational biologyDrug repositioningDrug discoveryBiochemistryMolecular mechanicsChemistryBiologyMolecular dynamicsPharmacologyMedicineDrugComputational chemistryNursingComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 Researchvaccines and immunoinformatics approaches