Why Are Lopinavir and Ritonavir Effective against the Newly Emerged Coronavirus 2019? Atomistic Insights into the Inhibitory Mechanisms
Bodee Nutho, Panupong Mahalapbutr, Kowit Hengphasatporn, Nawanwat Chainuwong Pattaranggoon, Nattapon Simanon, Yasuteru Shigeta, Supot Hannongbua, Thanyada Rungrotmongkol
Abstract
active site. In addition, only ritonavir could interact with the oxyanion hole residues N142 and G143 via the formation of two hydrogen bonds. The interactions in terms of electrostatics, dispersion, and charge transfer played an important role in the drug binding. The obtained results demonstrated how repurposed anti-HIV drugs could be used to combat COVID-19.
Topics & Concepts
LopinavirRitonavirChemistryProteaseCoronavirusSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Active siteHydrogen bondProtease inhibitor (pharmacology)VirologyCoronavirus disease 2019 (COVID-19)BiophysicsEnzymeBiochemistryHuman immunodeficiency virus (HIV)BiologyMedicineViral loadAntiretroviral therapyInfectious disease (medical specialty)DiseaseOrganic chemistryPathologyMoleculeComputational Drug Discovery MethodsProtein Structure and DynamicsSARS-CoV-2 and COVID-19 Research