Structure-based identification of potential SARS-CoV-2 main protease inhibitors
Shama Khan, Zeynab Fakhar, Afzal Hussain, Aijaz Ahmad, Deeba Shamim Jairajpuri, Mohamed F. Alajmi, Md. Imtaiyaz Hassan
Abstract
-37.40 kcal/mol), and the complex is more stable in comparison with other protein-ligand complexes. We have identified promising leads to fight COVID-19 infection as these compounds fulfill all drug-likeness properties. However, experimental and clinical validations are required for COVID-19 therapy.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
PharmacophoreVirtual screeningProteaseComputational biologySevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)DrugDrug discoveryDocking (animal)ChemistryCoronavirus disease 2019 (COVID-19)Antiviral drugCoronavirusEnzymeVirologyBiologyBiochemistryPharmacologyInfectious disease (medical specialty)MedicineDiseasePathologyNursingComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchProtein Structure and Dynamics