Rapid Targeted Screening and Identification of Active Ingredients in Herbal Extracts through Ligand-Detected NMR and Database Matching,Analytical Chemistry

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Rapid Targeted Screening and Identification of Active Ingredients in Herbal Extracts through Ligand-Detected NMR and Database Matching
Analytical Chemistry ( IF 6.7 ) Pub Date : 2024-09-12 , DOI: 10.1021/acs.analchem.4c02255
Tao Huang ₁ , Xin Chai ₁ , Shuangli Li ₁ , Biao Liu _{1,

2} , Jianhua Zhan ₁ , Xiaohua Wang ₁ , Xiong Xiao _{1,

3} , Qinjun Zhu ₁ , Caixiang Liu _{1,

3} , Danyun Zeng _{1,

3} , Bin Jiang _{1,

2,

3,

4} , Xin Zhou _{1,

2,

3,

4} , Lichun He _{1,

3} , Zhou Gong _{1,

3} , Maili Liu _{1,

2,

3,

4} , Xu Zhang _{1,

2,

3,

4}

Affiliation

Herbal extracts are rich sources of active compounds that can be used for drug screening due to their diverse and unique chemical structures. However, traditional methods for screening these compounds are notably laborious and time-consuming. In this manuscript, we introduce a new high-throughput approach that combines nuclear magnetic resonance (NMR) spectroscopy with a tailored database and algorithm to rapidly identify bioactive components in herbal extracts. This method distinguishes characteristic signals and structural motifs of active constituents in the raw extracts through a relaxation-weighted technique, particularly utilizing the perfect echo Carr–Purcell–Meiboom–Gill (peCPMG) sequence, complemented by precise 2D spectroscopic strategies. The cornerstone of our approach is a customized database designed to filter potential compounds based on defined parameters, such as the presence of CH_n segments and unique chemical shifts, thereby expediting the identification of promising compounds. This innovative technique was applied to identifying substances interacting with choline kinase α (ChoKα1), resulting in the discovery of four new inhibitors. Our findings demonstrate a powerful tool for unraveling the complex chemical landscape of herbal extracts, considerably facilitating the search for new pharmaceutical candidates. This approach offers an efficient alternative to traditional methods in the quest for drug discovery from natural sources.

中文翻译：

通过配体检测核磁共振和数据库匹配快速靶向筛选和鉴定草药提取物中的活性成分

草药提取物是活性化合物的丰富来源，由于其多样且独特的化学结构，可用于药物筛选。然而，筛选这些化合物的传统方法非常费力且耗时。在这篇手稿中，我们介绍了一种新的高通量方法，该方法将核磁共振（NMR）波谱与定制的数据库和算法相结合，以快速识别草药提取物中的生物活性成分。该方法通过松弛加权技术区分原始提取物中活性成分的特征信号和结构基序，特别是利用完美回波 Carr-Purcell-Meiboom-Gill (peCPMG) 序列，并辅以精确的 2D 光谱策略。我们方法的基石是一个定制的数据库，旨在根据定义的参数（例如 CH _n片段的存在和独特的化学位移）过滤潜在的化合物，从而加快有希望的化合物的识别。这项创新技术被应用于鉴定与胆碱激酶 α (ChoKα1) 相互作用的物质，从而发现了四种新的抑制剂。我们的研究结果证明了一个强大的工具，可以揭示草药提取物的复杂化学景观，极大地促进了新候选药物的搜索。这种方法为寻求从天然来源发现药物的传统方法提供了一种有效的替代方法。

更新日期：2024-09-12

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