Effects of the RNA-Polymerase Inhibitors Remdesivir and Favipiravir on the Structure of Lipid Bilayers—An MD Study
Mauro Bringas,
Meike Luck,
Peter Müller,
Holger A. Scheidt,
Santiago Di Lella
Affiliations
Mauro Bringas
Instituto de Química Biológica—Ciencias Exactas y Naturales (IQUIBICEN)—CONICET and Departamento de Química Biológica FCEN, Universidad de Buenos Aires, Int. Güiraldes 2160, Buenos Aires C1428EGA, Argentina
Meike Luck
Department of Biology, Humboldt Universität zu Berlin, Invalidenstr. 42, D-10115 Berlin, Germany
Peter Müller
Department of Biology, Humboldt Universität zu Berlin, Invalidenstr. 42, D-10115 Berlin, Germany
Holger A. Scheidt
Institute for Medical Physics and Biophysics, Leipzig University, Härtelstr. 16–18, D-04107 Leipzig, Germany
Santiago Di Lella
Instituto de Química Biológica—Ciencias Exactas y Naturales (IQUIBICEN)—CONICET and Departamento de Química Biológica FCEN, Universidad de Buenos Aires, Int. Güiraldes 2160, Buenos Aires C1428EGA, Argentina
The structure and dynamics of membranes are crucial to ensure the proper functioning of cells. There are some compounds used in therapeutics that show nonspecific interactions with membranes in addition to their specific molecular target. Among them, two compounds recently used in therapeutics against COVID-19, remdesivir and favipiravir, were subjected to molecular dynamics simulation assays. In these, we demonstrated that the compounds can spontaneously bind to model lipid membranes in the presence or absence of cholesterol. These findings correlate with the corresponding experimental results recently reported by our group. In conclusion, insertion of the compounds into the membrane is observed, with a mean position close to the phospholipid head groups.
