The Thermodynamic Dissociation Constants of the Antidepressant Vortioxetine Using UV-VIS Multiwavelength pH-Titration Data

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F18%3A39913033" target="_blank" >RIV/00216275:25310/18:39913033 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1007/s10953-018-0757-5" target="_blank" >http://dx.doi.org/10.1007/s10953-018-0757-5</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s10953-018-0757-5" target="_blank" >10.1007/s10953-018-0757-5</a>

Jazyk výsledku

angličtina

Název v původním jazyce

The Thermodynamic Dissociation Constants of the Antidepressant Vortioxetine Using UV-VIS Multiwavelength pH-Titration Data

Popis výsledku v původním jazyce

Potentiometric and spectrophotometric pH-titrations of the antidepressant Vortioxetine for dissociation constants determination were compared. Vortioxetine is an atypical antidepressant, i.e. a serotonin modulator and stimulator. It was approved by the U.S. FDA for the treatment of major depressive disorders in adults. Depressive disorders are common mental health conditions thought to be caused by an imbalance in serotonin and norepinephrine in addition to multiple situational, cognitive, and medical factors. A chemometrics approach to nonlinear regression of the pH-spectra (REACTLAB, SQUAD84) and pH-titration (ESAB) determined three dissociation constants. A sparingly soluble neutral molecule LH of Vortioxetine was capable of protonation to form the still soluble three cations LH2+, LH32+ and LH43+ in pure water. In the range of pH 3 to 10 three dissociation constants could be reliably estimated from small changes in spectra of 9.2 × 10-5 M Vortioxetine. Although the change of pH somewhat less affected changes in the chromophore, three thermodynamic dissociation constants were estimated pKTa1 = 5.22, pKTa2 = 7.12, pKTa3 = 9.16 at 25°C and pKTa1 = 5.20, pKTa2 = 7.10, pKTa3 = 9.11 at 37°C. Three thermodynamic dissociation constants of 3 ×10-4 M Vortioxetine were determined by the regression analysis of potentiometric titration curves pKTa1 = 5.10, pKTa2 = 8.30, pKTa3 = 9.20 at 25°C and pKTa1 = 5.02, pKTa2 = 8.22, pKTa3 = 9.20 at 37°C. A prediction of the dissociation constants of Vortioxetine was made using the MARVIN and ACD/Percepta programs but only two dissociation constants were theoretically proposed.

Název v anglickém jazyce

The Thermodynamic Dissociation Constants of the Antidepressant Vortioxetine Using UV-VIS Multiwavelength pH-Titration Data

Popis výsledku anglicky

Potentiometric and spectrophotometric pH-titrations of the antidepressant Vortioxetine for dissociation constants determination were compared. Vortioxetine is an atypical antidepressant, i.e. a serotonin modulator and stimulator. It was approved by the U.S. FDA for the treatment of major depressive disorders in adults. Depressive disorders are common mental health conditions thought to be caused by an imbalance in serotonin and norepinephrine in addition to multiple situational, cognitive, and medical factors. A chemometrics approach to nonlinear regression of the pH-spectra (REACTLAB, SQUAD84) and pH-titration (ESAB) determined three dissociation constants. A sparingly soluble neutral molecule LH of Vortioxetine was capable of protonation to form the still soluble three cations LH2+, LH32+ and LH43+ in pure water. In the range of pH 3 to 10 three dissociation constants could be reliably estimated from small changes in spectra of 9.2 × 10-5 M Vortioxetine. Although the change of pH somewhat less affected changes in the chromophore, three thermodynamic dissociation constants were estimated pKTa1 = 5.22, pKTa2 = 7.12, pKTa3 = 9.16 at 25°C and pKTa1 = 5.20, pKTa2 = 7.10, pKTa3 = 9.11 at 37°C. Three thermodynamic dissociation constants of 3 ×10-4 M Vortioxetine were determined by the regression analysis of potentiometric titration curves pKTa1 = 5.10, pKTa2 = 8.30, pKTa3 = 9.20 at 25°C and pKTa1 = 5.02, pKTa2 = 8.22, pKTa3 = 9.20 at 37°C. A prediction of the dissociation constants of Vortioxetine was made using the MARVIN and ACD/Percepta programs but only two dissociation constants were theoretically proposed.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10406 - Analytical chemistry

Projekt

—

Návaznosti

S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2018

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Solution Chemistry

ISSN

0095-9782

e-ISSN

—

Svazek periodika

47

Číslo periodika v rámci svazku

5

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

21

Strana od-do

806-826

Kód UT WoS článku

000433520900002

EID výsledku v databázi Scopus

2-s2.0-85047117321