A fast high-throughput logP estimation method for peptide molecules based on liquid chromatography-mass spectrometry method

IF 3.1 4区医学 Q3 CHEMISTRY, MEDICINAL

Medicinal Chemistry Research Pub Date : 2026-02-03 DOI:10.1007/s00044-026-03530-9

Jing Deng, Hengmao Zhang, Yixuan Zhai, Wenbo Sun, Jin Li, Guansai Liu, Wei Tang

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Abstract

We have developed a complete end-to-end high-throughput protocol for rapid estimation of logP values of peptide molecules. This scheme combines two core technologies: firstly, the “pool and split” high-throughput synthesis technology is used to efficiently prepare peptide samples; secondly, a logP detection method based on ultra-high performance liquid chromatography-mass spectrometry (UPLC-MS) was developed, which relies on high-resolution mass spectrometry to accurately identify hundreds of components in mixed samples. In addition, we innovatively established a linear correlation model between chromatographic capacity factor logK’ and logP, which has an excellent correlation (R² = 0.92) and can accelerate fully automated data analysis. Finally, we successfully synthesized and detected mixed samples containing 16, 81, and 256 peptide molecules, with a logP detection rate exceeding 85%. The sample processing capacity of this detection system can exceed 20000 per day, which can significantly accelerate the early screening process of lead molecules in drug development.

The alternative text for this image may have been generated using AI.

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基于液相色谱-质谱法的肽分子快速高通量logP估计方法

我们已经开发了一个完整的端到端高通量协议，用于快速估计肽分子的logP值。该方案结合了两大核心技术：一是采用“池裂”高通量合成技术，高效制备多肽样品；其次，建立了一种基于超高效液相色谱-质谱（UPLC-MS）的logP检测方法，该方法依靠高分辨率质谱技术对混合样品中的数百种成分进行了准确鉴定。此外，我们创新性地建立了色谱容量因子logK′与logP之间的线性相关模型，该模型具有良好的相关性（R²= 0.92），可加快全自动数据分析。最后，我们成功合成并检测了含有16、81和256个肽分子的混合样品，logP检出率超过85%。该检测系统的样品处理能力可超过2万个/天，可显著加快药物开发中铅分子的早期筛选过程。此图像的替代文本可能是使用AI生成的。

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来源期刊

Medicinal Chemistry Research 医学-医药化学

CiteScore

4.70

自引率

3.80%

发文量

162

审稿时长

5.0 months

期刊介绍： Medicinal Chemistry Research (MCRE) publishes papers on a wide range of topics, favoring research with significant, new, and up-to-date information. Although the journal has a demanding peer review process, MCRE still boasts rapid publication, due in part, to the length of the submissions. The journal publishes significant research on various topics, many of which emphasize the structure-activity relationships of molecular biology.