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.
| Identifer | oai:union.ndltd.org:DRESDEN/oai:qucosa:de:qucosa:90335 |
| Date | 06 March 2024 |
| Creators | Bringas, Mauro, Luck, Meike, Müller, Peter, Scheidt, Holger A., Di Lella, Santiago |
| Publisher | MDPI |
| Source Sets | Hochschulschriftenserver (HSSS) der SLUB Dresden |
| Language | English |
| Detected Language | English |
| Type | info:eu-repo/semantics/publishedVersion, doc-type:article, info:eu-repo/semantics/article, doc-type:Text |
| Rights | info:eu-repo/semantics/openAccess |
| Relation | 2077-0375, 10.3390/membranes12100941 |
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