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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