Building Block Extractor: An MS/MS Data Mining Tool for Targeted Discovery of Natural Products with Specified Features
Zhu D. Yuan J. Yue Q. Zhao Y. Yu S. Zhamilya A. Jenis J. Tang C. Wang B. Liu J. Ye Y.
25 July 2023American Chemical Society
Analytical Chemistry
2023#95Issue 2910939 - 10946 pp.
The utilization of a building-block-based molecular network is an efficient approach to investigate the unknown chemical space of natural products. However, structure-based automated MS/MS data mining remains challenging. This study introduces building block extractor, a user-friendly MS/MS data mining program that automatically extracts user-defined specified features. In addition to the characteristic product ions and neutral losses, this program integrates the abundance of the product ions and sequential neutral loss features as building blocks for the first time. The discovery of nine undescribed sesquiterpenoid dimers from Artemisia heptapotamica highlights the power of this tool. One of these dimers, artemiheptolide I (9), exhibited in vitro inhibition of influenza A/Hongkong/8/68 (H3N2) with an IC50 of 8.01 ± 6.19 μM. Furthermore, two known guaianolide derivatives (16 and 17) possessed remarkable antiviral activity against influenza A/Puerto Rico/8/1934 H1N1, H3N2, and influenza B/Lee/40 with IC50 values ranging from 3.46 to 11.77 μM. In addition to the efficient discovery of novel natural products, this strategy can be generally applied to grab derivatives with specific fragments and enhance the annotation power of LC-MS/MS analysis.
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School of Life Science and Technology, ShanghaiTech University, Shanghai, 201203, China
State Key Laboratory of Drug Research and Natural Products Chemistry Department, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, 201203, China
University of Chinese Academy of Sciences, Beijing, 100049, China
Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, 201203, China
China ChemBioX Co., Ltd., Shanghai, 201100, China
Research Center for Medicinal Plants, Al-Farabi Kazakh National University, Al-Farabi Avenue 71, Almaty, 050040, Kazakhstan
State Key Laboratory of Toxicology and Medical Countermeasures, Beijing Institute of Pharmacology and Toxicology, Beijing, 100850, China
School of Pharmaceutical Science and Technology, Hangzhou Institute for Advanced Study, University of Chinese Academy of Sciences, Hangzhou, 310058, China
School of Life Science and Technology
State Key Laboratory of Drug Research and Natural Products Chemistry Department
University of Chinese Academy of Sciences
Shanghai Institute of Materia Medica
China ChemBioX Co.
Research Center for Medicinal Plants
State Key Laboratory of Toxicology and Medical Countermeasures
School of Pharmaceutical Science and Technology
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