Recognition of Potential COVID-19 Drug Treatments through the Study of Existing Protein–Drug and Protein–Protein Structures: An Analysis of Kinetically Active Residues
Copyright policy )Recognition of Potential COVID-19 Drug Treatments through the Study of Existing Protein–Drug and Protein–Protein Structures: An Analysis of Kinetically Active Residues
We report the results of our in silico study of approved drugs as potential treatments for COVID-19. The study is based on the analysis of normal modes of proteins. The drugs studied include chloroquine, ivermectin, remdesivir, sofosbuvir, boceprevir, and α-difluoromethylornithine (DMFO). We applied the tools we developed and standard tools used in the structural biology community. Our results indicate that small molecules selectively bind to stable, kinetically active residues and residues adjoining them on the surface of proteins and inside protein pockets, and that some prefer hydrophobic sites over other active sites. Our approach is not restricted to viruses and can facilitate rational drug design, as well as improve our understanding of molecular interactions, in general.
Models, Molecular, Eflornithine, remdesivir, normal-modes, Antibodies, Viral, sofosbuvir, Microbiology, Antiviral Agents, Article, pharmacology_toxicology, chloroquine, ivermectin, Antigen-Antibody Reactions, protein–drug interactions, Betacoronavirus, boceprevir, Humans, Pandemics, spike glycoprotein, Alanine, Binding Sites, Ivermectin, L-Lactate Dehydrogenase, Drug Repositioning, COVID-19, Chloroquine, Biomolecules (q-bio.BM), proteins, QR1-502, Adenosine Monophosphate, Molecular Docking Simulation, Quantitative Biology - Biomolecules, FOS: Biological sciences, α-difluoromethylornithine (DMFO), Angiotensin-Converting Enzyme 2, Coronavirus Infections, Hydrophobic and Hydrophilic Interactions
Models, Molecular, Eflornithine, remdesivir, normal-modes, Antibodies, Viral, sofosbuvir, Microbiology, Antiviral Agents, Article, pharmacology_toxicology, chloroquine, ivermectin, Antigen-Antibody Reactions, protein–drug interactions, Betacoronavirus, boceprevir, Humans, Pandemics, spike glycoprotein, Alanine, Binding Sites, Ivermectin, L-Lactate Dehydrogenase, Drug Repositioning, COVID-19, Chloroquine, Biomolecules (q-bio.BM), proteins, QR1-502, Adenosine Monophosphate, Molecular Docking Simulation, Quantitative Biology - Biomolecules, FOS: Biological sciences, α-difluoromethylornithine (DMFO), Angiotensin-Converting Enzyme 2, Coronavirus Infections, Hydrophobic and Hydrophilic Interactions
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