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A comparative first-principles study of structural and electronic properties among memantine, amantadine and rimantadine
- Source :
- Molecular Physics. 110:685-689
- Publication Year :
- 2012
- Publisher :
- Informa UK Limited, 2012.
-
Abstract
- Memantine, amantadine and rimantadine are structurally derived from the same diamondoid, adamantane. These derivatives demonstrate therapeutic efficacy in human diseases: memantine for Alzheimer's disease and amantadine and rimantadine for influenza. In order to better understand some of the properties that distinguish these three compounds, we conduct first-principles calculations on their structure and electronic properties. Our results indicate that protonation has a significant effect on the dipole moment, where the dipole moment in protonated memantine is over eight times larger than in the deprotonated form.
Details
- ISSN :
- 13623028 and 00268976
- Volume :
- 110
- Database :
- OpenAIRE
- Journal :
- Molecular Physics
- Accession number :
- edsair.doi...........9c188285669e73f29df3eb6abea597a9