Skip to main content Accessibility help

We use cookies to distinguish you from other users and to provide you with a better experience on our websites. Close this message to accept cookies or find out how to manage your cookie settings.

Close cookie message
×
  1. Home
  2. Search

Refine search

Refine search

Access:
Content type:
Publication date:
Apply   From and To filters
Subject: Show more
Journals Show more
Publishers: Show more
Societies Show more
Series: Show more
Collections: Show more

Actions for selected content:

Select all | Deselect all
  • View selected items
  • Export citations
  • Download PDF (zip)
  • Save to Kindle
  • Save to Dropbox
  • Save to Google Drive

Save Search

You can save your searches here and later view and run them again in "My saved searches".

Please provide a title, maximum of 40 characters.
Cancel
×

1 results

  • 14 - Central Nervous System Disorders

  • Eudenilson L. Albuquerque, Umberto L. Fulco, Ewerton W. S. Caetano, Valder N. Freire
  • Book:
    Quantum Chemistry Simulation of Biological Molecules
    Published online:
    21 January 2021
    Print publication:
    11 February 2021, pp 331-345

  • Summary

    The administration of levodopa/carbidopa, prodrugs that cross the blood–brain barrier and are metabolized to dopamine in the central nervous system, remains the most effective treatment for Parkinson’s disease. The development of carrier systems to increase the rate of blood–brain barrier crossing has been a challenge. In particular, buckminsterfullerene C60 is promising, due to its ability to penetrate through the skin and the gastrointestinal tract. Aiming to give theoretical support to attempts in developing levodopa/carbidopa preparations for transdermal and oral administration looking for more continuous dopamine stimulation, we present a computational study of them adsorbed on C60 fullerene in the 2–8 pH range. We use classical and quantum simulations as our computational tools. Annealing calculations were performed to explore the space of their molecular configurations to obtain optimal geometries. A detailed interpretation of their harmonic vibrational frequencies are also presented, through the analysis of their Raman and infrared spectra.