An easy-to-use and general nuclear magnetic resonance method for the determination of partition coefficients of drugs and natural products,Magnetic Resonance in Chemistry

当前位置： X-MOL 学术 › Magn. Reson. Chem. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

An easy-to-use and general nuclear magnetic resonance method for the determination of partition coefficients of drugs and natural products
Magnetic Resonance in Chemistry ( IF 1.9 ) Pub Date : 2021-04-05 , DOI: 10.1002/mrc.5159
Cédric Barthel ₁ , Georges Massiot ₂ , Catherine Lavaud ₁

Affiliation

The lipophilicity of a drug is an important parameter for its eventual development by the pharmaceutical industry. It is usually measured by HPLC following partition of the compound between water and 1-octanol. We present here an alternative, simple, sensitive and quantitative ¹H nuclear magnetic resonance (NMR) method for the experimental measurement of partition coefficients of natural compounds and pharmaceutical drugs. It is based on measuring concentrations in the water phase, before and after partitioning and equilibration between water and octanol, using the ERETIC (Electronic Reference To Access In Vivo Concentration) technique. The signal to noise ratio is improved by a Water Suppression by Excitation Sculpting sequence. Quantification is based on an electronic reference signal and does not need addition of a reference compound. The log P values of 22 natural metabolites and four pharmaceutical drugs were determined and the experimental results are in excellent agreement with literature data. The experiments were run on ~2 mg material. This technique proved to be robust, reproducible and suitable for log P values between −2 and +2.

中文翻译：

一种易于使用的通用核磁共振方法，用于测定药物和天然产物的分配系数

药物的亲脂性是制药行业最终开发药物的重要参数。它通常在化合物在水和 1-辛醇之间分配后通过 HPLC 测量。我们在此介绍了一种替代的、简单的、灵敏的和定量的¹H 核磁共振 (NMR) 方法用于实验测量天然化合物和药物的分配系数。它基于测量水相中的浓度，在水和辛醇之间分配和平衡之前和之后，使用 ERETIC（获得体内浓度的电子参考）技术。通过激发雕刻序列抑制水来提高信噪比。定量基于电子参考信号，不需要添加参考化合物。日志P测定了 22 种天然代谢物和 4 种药物的值，实验结果与文献数据非常吻合。实验在～2mg材料上进行。该技术被证明是稳健的、可重复的并且适用于-2 和 +2 之间的log P值。

更新日期：2021-04-05

点击分享查看原文

点击收藏

阅读更多本刊最新论文本刊介绍/投稿指南11