Comparative study of the interaction of ivermectin with proteins of interest associated with SARS-CoV-2: A computational and biophysical approach
Copyright policy )Comparative study of the interaction of ivermectin with proteins of interest associated with SARS-CoV-2: A computational and biophysical approach
The SARS-CoV-2 pandemic has accelerated the study of existing drugs. The mixture of homologs called ivermectin (avermectin-B1a [HB1a] + avermectin-B1b [HB1b]) has shown antiviral activity against SARS-CoV-2 in vitro. However, there are few reports on the behavior of each homolog. We investigated the interaction of each homolog with promising targets of interest associated with SARS-CoV-2 infection from a biophysical and computational-chemistry perspective using docking and molecular dynamics. We observed a differential behavior for each homolog, with an affinity of HB1b for viral structures, and of HB1a for host structures considered. The induced disturbances were differential and influenced by the hydrophobicity of each homolog and of the binding pockets. We present the first comparative analysis of the potential theoretical inhibitory effect of both avermectins on biomolecules associated with COVID-19, and suggest that ivermectin through its homologs, has a multiobjective behavior.
- Escuela Superior Politécnica del Chimborazo Ecuador
- Liverpool School of Tropical Medicine United Kingdom
- National University of San Marcos Peru
- Instituto Venezolano de Investigaciones Científicas Venezuela
- University of Zulia Venezuela
alpha Karyopherins, Protein Conformation, Molecular Dynamics Simulation, Antiviral Agents, wa_110, Article, Mice, Animals, Humans, Protein Interaction Domains and Motifs, Coronavirus 3C Proteases, Binding Sites, Ivermectin, SARS-CoV-2, DNA Helicases, COVID-19, qv_250, beta Karyopherins, COVID-19 Drug Treatment, Molecular Docking Simulation, Kinetics, qw_160, Thermodynamics, Protein Binding
alpha Karyopherins, Protein Conformation, Molecular Dynamics Simulation, Antiviral Agents, wa_110, Article, Mice, Animals, Humans, Protein Interaction Domains and Motifs, Coronavirus 3C Proteases, Binding Sites, Ivermectin, SARS-CoV-2, DNA Helicases, COVID-19, qv_250, beta Karyopherins, COVID-19 Drug Treatment, Molecular Docking Simulation, Kinetics, qw_160, Thermodynamics, Protein Binding
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