Molecular docking, molecular dynamics simulations and reactivity, studies on approved drugs library targeting ACE2 and SARS-CoV-2 binding with ACE2
Hadjer Khelfaoui, Dalal Harkati, Basil A. Saleh
Abstract
could bind with ACE2 receptor and [SARS-CoV-2/ACE2] complex better than chloroquine and hydroxychloroquine. This new understanding should help to improve predictions of the impact of such alternatives on COVID-19.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
Docking (animal)Molecular dynamicsDrugBankDrug discoveryChemistryHydroxychloroquinePharmacologyDrugComputational biologyBiochemistryBiologyCoronavirus disease 2019 (COVID-19)MedicineComputational chemistryInfectious disease (medical specialty)Internal medicineDiseaseNursingComputational Drug Discovery MethodsSynthesis and biological activityEnzyme function and inhibition