"A high-efficiency integrated strategy for the targeted discovery of novel barrigenol-type triterpenoid saponins from the shell of<i> Xanthoceras</i><i> sorbifolium</i> Bunge by offline two-dimensional chromatography-Orbitrap mass spectrometry, neutral loss data acquisition, and predicted natural product screening"

作者全名："Zhou, Hongxu; Zeng, Jun; Li, Xingyao; Zhao, Jiaming; Zhou, Zhiqiang; Xu, Yan; Zhang, Yi; Meng, Dali"

作者地址："[Zhou, Hongxu; Li, Xingyao; Zhao, Jiaming; Meng, Dali] Shenyang Pharmaceut Univ, Sch Tradit Chinese Mat Med, Wenhua Rd 103, Shenyang 110016, Peoples R China; [Zhou, Hongxu] Chongqing Med Univ, Basic Med Res & Innovat Ctr Novel Target & Therape, Minist Educ, Chongqing 400016, Peoples R China; [Zhou, Hongxu; Zeng, Jun; Zhang, Yi] Chongqing Inst Food & Drug Control, NMPA Key Lab Qual Monitoring Narcot Drugs & Psycho, Chongqing 401120, Peoples R China; [Zhou, Zhiqiang; Xu, Yan] Jiangxi Inst Drug Control, Nanchang 330029, Peoples R China"

通信作者："Meng, DL (通讯作者)，Shenyang Pharmaceut Univ, Sch Tradit Chinese Mat Med, Wenhua Rd 103, Shenyang 110016, Peoples R China.; Zhang, Y (通讯作者)，Chongqing Inst Food & Drug Control, NMPA Key Lab Qual Monitoring Narcot Drugs & Psycho, Chongqing 401120, Peoples R China."

来源：ARABIAN JOURNAL OF CHEMISTRY

ESI学科分类：CHEMISTRY

WOS号：WOS:001114503600001

JCR分区：Q2

影响因子：6

年份：2024

卷号：17

期号：1

开始页：　

结束页：　

文献类型：Article; Early Access

关键词：Offline two-dimensional liquid chromatography; MS-oriented targeted isolation; Predicted natural product screening; Xanthoceras sorbifolium Bunge; Barrigenol-type triterpenoids saponins

摘要："Natural products are considered as potential sources of leading compounds and play an important role in drug discovery. The liquid chromatography-mass spectrometry (LC-MS) technique is a powerful tool for compound-guided isolation from natural products. In this study, a high-efficiency integrated strategy was adopted to improve the new leading compounds discovery, including offline two-dimensional (2D) LC to extend the peak capacities, target neutral loss (NL) data-dependent acquisition (DDA) for barrigenol-type triterpenoids saponins and automatic screening through predicted natural product screening (PNPS) in TraceFinder. To validate the integrated strategy, the shell of Xanthoceras sorbifolium Bunge (XSB) was taken as a case. An offline 2D-LC system was constructed with hydrophilic interaction chromatography (HILIC) and reversed phase (RP) C18 column, and orthogonality of 0.66 and peak capacity of 3494. The 2D-LC system improved chromatographic baseline separation and peak resolution. Full MS/all ion fragmentation (AIF)/NL dd-MS2 DDA was employed for the detection of the barrigenol saponins. PNPS strategy was adopted and markedly extended the screening coverage. The combined strategy showed about 5 times improvement in the screening capability. The PNPS screening process, using TraceFinder software, discovered a total of 752 barrigenol saponins from the shell of XSB, including 707 potentially new barrigenol saponins, accounting for 94.02%. The feasibility of the strategy was also confirmed by the isolation of two novel barrigenol saponins, the structures of which were unambiguously identified using nuclear magnetic resonance (NMR). Furthermore, this strategy could also be applied to rapidly discover new bioactive constituents from other herbal medicines or other natural sources, especially the barrigenol saponins constituents."

基金机构：National Natural Science Foundation of China [81573694]; Science Foundation of the Educational Department of Liaoning Province [LJKZ0920]; China Postdoctoral Science Foundation [2023M730444]; China Pharmaceutical Regulatory Science Action Plan of National Institutes for Food and Drug Control [NMPAJGKX-2023-090]

基金资助正文："The authors acknowledge the financial support from National Natural Science Foundation of China (Grant No. 81573694) , the Science Foundation of the Educational Department of Liaoning Province in 2021 (Grant No. LJKZ0920) , the China Postdoctoral Science Foundation (Grant No. 2023M730444) and China Pharmaceutical Regulatory Science Action Plan of National Institutes for Food and Drug Control (Grant No. NMPAJGKX-2023-090) ."