Proteome Informatics Group, SIB Swiss Institute of Bioinformatics, CMU, Rue Michel-Servet 1, Geneva 1211, Switzerland.
Computer Science Department, University of Geneva, Geneva 1227, Switzerland.
Anal Chem. 2020 Dec 15;92(24):15862-15871. doi: 10.1021/acs.analchem.0c03208. Epub 2020 Nov 23.
The various bioactivity types and potencies of peptidic natural products (PNPs) are of high interest for the development of new drugs. In particular, the intrinsic antibiotic properties of PNPs appear essential to combat antimicrobial resistance that is currently threatening the world. The first steps in dereplication and characterization of PNPs often involve tandem mass spectrometry (MS/MS). However, such structurally complex peptides challenge the interpretation of MS/MS results. Only a few software solutions are dedicated to PNP analysis but with a mutually exclusive focus on dereplication or annotation. Hence, key functionalities such as automatic peak annotation or statistically validated scoring systems to support the characterization/identification processes are missing. Here, we present NRPro, a new MS/MS analysis platform that overcomes some limitations of the existing software and provides a comprehensive toolset for both automatic annotation and dereplication of PNPs.
各种生物活性类型和效力的肽类天然产物 (PNPs) 是开发新药的高度关注对象。特别是，PNPs 的固有抗生素特性似乎对于对抗目前威胁世界的抗微生物药物耐药性至关重要。PNPs 的去重复和表征的第一步通常涉及串联质谱 (MS/MS)。然而，这种结构复杂的肽类对 MS/MS 结果的解释提出了挑战。只有少数软件解决方案专门用于 PNP 分析，但侧重点相互排斥，分别是去重复或注释。因此，关键功能（如自动峰注释或支持表征/鉴定过程的经过统计学验证的评分系统）缺失。在这里，我们展示了 NRPro，这是一种新的 MS/MS 分析平台，克服了现有软件的一些限制，并为 PNP 的自动注释和去重复提供了全面的工具集。
