天然生物活性分子高效发现的新策略和方法研究进展

Advances in Research on Novel Strategies and Approaches for the Efficient Discovery of Bioactive Natural Molecules

天然生物活性分子是创新药物的重要源泉。然而,长期以来天然生物活性分子发现研究的基本理论和方法并没有根本性的提升,仍存在发现周期较长、人工消耗大、发现过程带有盲目性等问题,严重制约了源于天然生物活性分子的创新药物发现研究。近年来,随着现代分析技术、代谢组学、生物信息学、人工智能等的快速发展,国际上出现了基于质谱技术、核磁共振技术等多学科交叉的天然生物活性分子发现的去重策略和方法,如分子网络技术、小分子精准识别技术等。这些新策略、新方法的应用极大地提高了新颖结构天然生物活性分子的发现效率,也逐渐推动传统的研究策略和方法发生变革。对基于质谱技术、核磁共振技术的天然生物活性分子高效发现新策略和新方法进行总结,为上述技术的进一步开发和利用提供参考。

Bioactive natural molecules are important resources for the drug development. However, for a long time, no fundamental breakthroughs in the basic theories and investigation methods for research on natural products were achieved. The discovery processes for bioactive natural molecules are still time-consuming, labor-intensive, and unpredictable, which seriously restricted the research efficiency of bioactive natural molecules for innovative drugs development. In recent years, with the rapid development of modern analytical technology,metabonomics, bioinformatics, and artificial intelligence, the research approaches for bioactive natural molecules discovery are revolutionizing,and a number of mass spectrometry(MS)-and nuclear magnetic resonance(NMR)-based dereplication strategies, such as molecular networking(MN) and small molecule accurate recognition technology(SMART), are emerging and applying. This review summarized the MS-and NMRbased novel strategies and methods for efficient discovery of bioactive natural products, aiming to provide some reference for the further development and utilization of these technologies.