<i>In-silico</i> drug repurposing and molecular dynamics puzzled out potential SARS-CoV-2 main protease inhibitors
Mahmoud A. A. Ibrahim, Alaa H. M. Abdelrahman, Mohamed‐Elamir F. Hegazy
Abstract
. Compared to DB02388 and Cobicistat, Darunavir showed a much lower binding affinity of -34.83 kcal/mol. The present study highlights the potentiality of DB02388 and Cobicistat as anti-COVID-19 drugs for clinical trials. Communicated by Ramaswamy H. Sarma.
Topics & Concepts
CobicistatDrugBankDarunavirMolecular dynamicsChemistryIn silicoProteaseBinding energyMolecular mechanicsDocking (animal)StereochemistryComputational chemistryComputational biologyPharmacologyDrugBiochemistryBiologyEnzymeMedicineHuman immunodeficiency virus (HIV)VirologyAntiretroviral therapyNuclear physicsPhysicsViral loadNursingGeneComputational Drug Discovery MethodsSynthesis and biological activityProtein Structure and Dynamics