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(ICV-Poland) Impact Value: 5.62

Online ISSN: 2278-1404

International Journal of Fundamental and Applied Sciences

The Prediction of Nanoscale Drug Molecular Structure and Acid Dissociation


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Year 2013 Vol 2 Issue 3
Document Type : Original article
1Farhoush Kiania, 2Mehran Abbaszadeha 3Mohammad Poustia 4Fardad Koohyara*, 5Seyed Mohammad Seyed 6Hassan Godarzi b
1aDepartment of Chemistry, Faculty of Science, Ayatollah Amoli Branch, Islamic Azad University, Amol, Iran
2aDepartment of Chemistry, Faculty of Science, Ayatollah Amoli Branch, Islamic Azad University, Amol, Iran
3aDepartment of Chemistry, Faculty of Science, Ayatollah Amoli Branch, Islamic Azad University, Amol, Iran
4aDepartment of Chemistry, Faculty of Science, Ayatollah Amoli Branch, Islamic Azad University, Amol, Iran
5b Chemistry
6b Chemistry
Abstract
Background and Objective : In this work, dissociation of nano drug 5-Fluorouracil derivatives was studied theoretically.

For this purpose, Gibbs free energy values for neutral and deprotonated forms of 5-Fluorouracil were calculated at gas and aqueous phases by using density functional theory (DFT) method. Solvent effects are taken into account by means of polarizable continuum model (PCM).
For this purpose, Gibbs free energy values for neutral and deprotonated forms of 5-Fluorouracil were calculated at gas and aqueous phases by using density functional theory (DFT) method. Solvent effects are taken into account by means of polarizable continuum model (PCM).
Keywords
Nanomedicine, 5-Fluorouracil, Acid dissociation constants, Computational Chemistry, DFT.
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