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Effects of the RNA-Polymerase Inhibitors Remdesivir and Favipiravir on the Structure of Lipid Bilayers—An MD Study

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.

Identiferoai:union.ndltd.org:DRESDEN/oai:qucosa:de:qucosa:90335
Date06 March 2024
CreatorsBringas, Mauro, Luck, Meike, Müller, Peter, Scheidt, Holger A., Di Lella, Santiago
PublisherMDPI
Source SetsHochschulschriftenserver (HSSS) der SLUB Dresden
LanguageEnglish
Detected LanguageEnglish
Typeinfo:eu-repo/semantics/publishedVersion, doc-type:article, info:eu-repo/semantics/article, doc-type:Text
Rightsinfo:eu-repo/semantics/openAccess
Relation2077-0375, 10.3390/membranes12100941

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