Enthalpy-Entropy Compensation for Some Drugs Dissociation in Aqueous Solutions

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F12%3A39894679" target="_blank" >RIV/00216275:25310/12:39894679 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.fluid.2012.05.011" target="_blank" >http://dx.doi.org/10.1016/j.fluid.2012.05.011</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.fluid.2012.05.011" target="_blank" >10.1016/j.fluid.2012.05.011</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Enthalpy-Entropy Compensation for Some Drugs Dissociation in Aqueous Solutions

Popis výsledku v původním jazyce

The observed enthalpy-entropy compensation seems to be strongly indicative of a common mechanism of drugs dissociation. The regression triplet (data, model, method) is used for the estimation of dependencies between thermodynamic parameters Delta H-0, Delta S-0, Delta G(0) derived from dissociation constant measurements at two different temperatures and Van't Hoff equation. The orthogonal regression analysis involves 87 experimental pK(a) values performed on 44 drugs to give unbiased parameter estimatesfor a linear dependence Delta H-0 = 40.43 + 0.966 T Delta S-0 with the Pearson's correlation coefficient r = 0.8953. The standard free energy change Delta G(0) for the dissociation reaction may be decomposed on Delta H-0 vs. pK(a) dependence and T DeltaS-0 vs. pK(a) dependence. The Delta H-0 is sensitive to changes in pK(a) because of electrostatic effects. Increasing the Bronsted basicity of the drug causes an increase of the Delta H-0 term and decreases the T Delta S-0 term. When Del

Název v anglickém jazyce

Enthalpy-Entropy Compensation for Some Drugs Dissociation in Aqueous Solutions

Popis výsledku anglicky

The observed enthalpy-entropy compensation seems to be strongly indicative of a common mechanism of drugs dissociation. The regression triplet (data, model, method) is used for the estimation of dependencies between thermodynamic parameters Delta H-0, Delta S-0, Delta G(0) derived from dissociation constant measurements at two different temperatures and Van't Hoff equation. The orthogonal regression analysis involves 87 experimental pK(a) values performed on 44 drugs to give unbiased parameter estimatesfor a linear dependence Delta H-0 = 40.43 + 0.966 T Delta S-0 with the Pearson's correlation coefficient r = 0.8953. The standard free energy change Delta G(0) for the dissociation reaction may be decomposed on Delta H-0 vs. pK(a) dependence and T DeltaS-0 vs. pK(a) dependence. The Delta H-0 is sensitive to changes in pK(a) because of electrostatic effects. Increasing the Bronsted basicity of the drug causes an increase of the Delta H-0 term and decreases the T Delta S-0 term. When Del

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

—

Návaznosti

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

Rok uplatnění

2012

Kód důvěrnosti údajů

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

Název periodika

Fluid Phase Equilibria

ISSN

0378-3812

e-ISSN

—

Svazek periodika

328

Číslo periodika v rámci svazku

August

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

11

Strana od-do

31-41

Kód UT WoS článku

000307132900006

EID výsledku v databázi Scopus

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