Department of Pharmaceutical Chemistry, Semmelweis University, Budapest, Hungary; Research Group of Drugs of Abuse and Doping Agents, Hungarian Academy of Sciences, Hungary.
Department of Pharmaceutical Chemistry, Semmelweis University, Budapest, Hungary; Research Group of Drugs of Abuse and Doping Agents, Hungarian Academy of Sciences, Hungary.
J Pharm Biomed Anal. 2018 Sep 5;158:346-350. doi: 10.1016/j.jpba.2018.06.015. Epub 2018 Jun 19.
Dopamine and 4 related compounds were studied by H NMR-pH titrations and a case-tailored evaluation method. The resulting acid-base properties of dopamine are quantified in terms of 3 macroscopic and 12 microscopic protonation constants and the concomitant 3 interactivity parameters. The species- and site-specific basicities are interpreted by means of inductive and shielding effects through various intra- and intermolecular comparisons. The site-specific basicities determined this way are key parameters for the prediction of pharmacokinetic behavior and receptor-binding at the molecular level.
采用 H NMR-pH 滴定法和定制的评估方法研究了多巴胺和 4 种相关化合物。根据 3 个宏观和 12 个微观质子化常数以及伴随的 3 个相互作用参数，对多巴胺的酸碱性质进行了量化。通过各种分子内和分子间比较，用诱导和屏蔽效应解释了物种和特定位置的碱性。以这种方式确定的特定位置的碱性是预测药物动力学行为和分子水平受体结合的关键参数。
