利用质谱法合理优化天然产物文库

Rationally Minimizing Natural Product Libraries Using Mass Spectrometry.

作者信息

Ness Monica, Peramuna Thilini, Wendt Karen L, Collins Jennifer E, King Jarrod B, Paes Raphaella, Santos Natalia Mojica, Okeke Crystal, Miller Cameron R, Chakrabarti Debopam, Cichewicz Robert H, McCall Laura-Isobel

机构信息

Department of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma 73019, United States.

Department of Chemistry and Biochemistry, San Diego State University, San Diego, California, 92182, United States.

出版信息

bioRxiv. 2024 May 26:2024.05.22.595232. doi: 10.1101/2024.05.22.595232.

DOI:10.1101/2024.05.22.595232

PMID:38826280

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11142144/

Abstract

Natural product libraries are crucial to drug development, but large libraries drastically increase the time and cost during initial high throughput screens. Here, we developed a method that leverages liquid chromatography-tandem mass spectrometry spectral similarity to dramatically reduce library size, with minimal bioactive loss. This method offers a broadly applicable strategy for accelerated drug discovery with cost reductions, which enable implementation in resource-limited settings.

摘要

天然产物文库对药物开发至关重要，但大型文库会大幅增加初始高通量筛选的时间和成本。在此，我们开发了一种利用液相色谱-串联质谱光谱相似性来显著减小文库规模，同时生物活性损失最小的方法。该方法为加速药物发现提供了一种广泛适用的策略，可降低成本，从而能够在资源有限的环境中实施。