Theoretically nanoscale study on ionization of muscimol nano drug in aqueous solution

Authors

  • Farhoush Kiani Islamic Azad University; Faculty of Science, Ayatollah Amoli Branch; Department of Chemistry; Islamic Azad University
  • Mehran Abbaszadeh Islamic Azad University; Faculty of Science, Ayatollah Amoli Branch; Department of Chemistry; Islamic Azad University
  • Mohammad Pousti Islamic Azad University; Faculty of Science, Ayatollah Amoli Branch; Department of Chemistry; Islamic Azad University
  • Fardad Koohyar Islamic Azad University; Faculty of Science, Ayatollah Amoli Branch; Department of Chemistry; Islamic Azad University

DOI:

https://doi.org/10.1590/S1984-82502015000100021

Abstract

In the present work, acid dissociation constant (pKa) values of muscimol derivatives were calculated using the Density Functional Theory (DFT) method. In this regard, free energy values of neutral, protonated and deprotonated species of muscimol were calculated in water at the B3LYP/6-31G(d) basis sets. The hydrogen bond formation of all species had been analyzed using the Tomasi's method. It was revealed that the theoretically calculated pKa values were in a good agreement with the existing experimental pKa values, which were determined from capillary electrophoresis, potentiometric titration and UV-visible spectrophotometric measurements.

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Published

2015-03-01

Issue

Vol. 51 No. 1 (2015)

Section

Articles

License

All content of the journal, except where identified, is licensed under a Creative Commons attribution-type BY.

The on-line journal has open and free access.

How to Cite

Theoretically nanoscale study on ionization of muscimol nano drug in aqueous solution . (2015). Brazilian Journal of Pharmaceutical Sciences, 51(1), 213-219. https://doi.org/10.1590/S1984-82502015000100021