Article
Chemistry, Analytical
Xiaoping Liang, Shengxi Cao, Peisi Xie, Xudong Hu, Yusheng Lin, Jiehua Liang, Shengqi Zhang, Bai Xian, Hong Cao, Tiangang Luan, Zongwei Cai
Summary: A three-dimensional matrix-assisted laser desorption/ionization mass spectrometry imaging (3D MALDI-MSI) approach was developed for the first time to analyze whole-body zebrafish and identify altered lipids in a zebrafish model of Niemann-Pick disease type Cl (NPC1). The 3D fish model provided comprehensive information on the distribution of lipids in various organs, revealing significant alterations in sphingolipids and phospholipids in NPC1 mutant fish compared to wild type. This whole-body 3D MALDI-MSI approach unveiled unique lipid signatures for different NPC1-affected organs, offering insights into the link between impaired lipid storage and clinical symptoms.
ANALYTICAL CHEMISTRY
(2021)
Article
Biochemical Research Methods
Mariana Asslan, Nidia Lauzon, Maja Beus, Dusica Maysinger, Simon Rousseau
Summary: Early drug safety assessment in drug discovery is crucial for rapid therapeutic development. Zebrafish has emerged as a promising model for this purpose. The study using MALDI MSI technique on zebrafish larvae showed that the anticancer agent sahaquine has good safety profile and promising potential for further investigations.
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
(2021)
Article
Multidisciplinary Sciences
Salemon Akpa Agnes, Timothee Okpekon, Yvette Affoue Kouadio, Adrien Jagora, Dimitri Breard, Emmanoel V. Costa, Felipe M. A. da Silva, Hector H. F. Koolen, Anne-Marie Le Ray-Richomme, Pascal Richomme, Pierre Champy, Mehdi A. Beniddir, Pierre Le Pogam
Summary: This paper reports on the upload of IQAMDB to a public repository and describes its origin, expansion, and applications. The processed and annotated data can be easily used by natural product chemists. The importance of this database for dereplication purposes is validated through molecular networking.
Review
Biochemistry & Molecular Biology
Sobhi Gaba, Anjali Saini, Gurpreet Singh, Vikramdeep Monga
Summary: Berberine, a plant-derived isoquinoline alkaloid, has shown remarkable therapeutic diversity and potential for the discovery of new therapeutic agents. Despite its clinical utility being compromised by undesirable pharmacokinetic properties, structural modifications have been made to improve its therapeutic efficacy, leading to significant advancements in its medicinal chemistry. This review provides a comprehensive overview of recent advancements in the field and serves as a valuable guide for the rational design of berberine-based compounds.
BIOORGANIC & MEDICINAL CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Ling-Wen Xu, Xue-Qian Zhang, Zheng Yan, Zhi-Hong Li, An-Jun Deng, Hai-Lin Qin
Summary: Twenty-two quaternary 8-dichloromethylprotoberberine alkaloids were synthesized to improve the physical and chemical properties of unmodified protoberberine alkaloids and obtain selectively anticancer derivatives. The synthesized derivatives had higher octanol/water partition coefficients compared to the unmodified substrates. They also showed significant antiproliferative activity against colorectal cancer cells with lower toxicity on normal cells, resulting in more significant selectivity indices than unmodified compounds in vitro.
CHEMISTRY & BIODIVERSITY
(2023)
Article
Chemistry, Medicinal
Anastasiia O. Whaley, Andrei K. Whaley, Valeria Toporkova, Ekaterina Fock, Natalia Rukoyatkina, Sergey N. Smirnov, Gayrat B. Satimov, Baxtiyar A. Abduraxmanov, Stepan Gambaryan
Summary: Two new compounds, bracteatinine and isogroenlandicine, were isolated from Corydalis bracteata, along with four known alkaloids. The isolated compounds did not significantly affect platelet function.
Article
Chemistry, Organic
Zenghui Sun, Xinhang Zhang, Jiayue Fu, Lianjie Zhang, Maosheng Cheng, Lu Yang, Yongxiang Liu
Summary: In this study, six 8-oxoprotoberberines were synthesized collectively in four steps with acceptable yields (14-19%), including 8-oxopalmatine, 8-oxopseudopalmatine, 8-oxoberberine, and 8-oxopseudoberberine. The synthetic route involved In-(OTf)(3)-catalyzed cyclization and Heck coupling. Additionally, the syntheses of natural products berberine, canadine, and iambertine were achieved via reductions of 8-oxoberberine, providing a concise approach to the synthesis of these alkaloids.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Plant Sciences
Jaekyeong Kim, Mei Tong He, Jae-Seoun Hur, Jin Woo Lee, Kyo Bin Kang, Ki Sung Kang, Sang Hee Shim
Summary: Feature-based molecular networking analysis revealed the presence of naphthol tetramers in a different strain of Daldinia childae (047219) compared to the one previously used for the discovery of naphthol trimers. These new tetramers were composed of 5-methoxy-4-naphthol connected in various positions. Six previously unreported naphthol tetramers and 13 known polyketides, including naphthol monomers, dimers, and trimers, were isolated and their structures were determined through NMR and mass spectroscopic analysis. The new compounds exhibited less anti-inflammatory activity compared to nodulisporin A, nodulisporin B, and 1,1',3,3'-ternaphthalene-5,5',5''-trimethoxy-4,4',4''-triol.
JOURNAL OF NATURAL PRODUCTS
(2023)
Article
Biochemical Research Methods
Travon Cooman, Brianna Hoover, Brianna Sauve, Sadie A. Bergeron, Natalia Quinete, Piero Gardinali, Luis E. Arroyo
Summary: The metabolism of valerylfentanyl was investigated using liver microsome and zebrafish models, revealing the major metabolic pathways and similar metabolites between the two models.
DRUG TESTING AND ANALYSIS
(2022)
Article
Chemistry, Applied
Delia Castilla-Fernandez, David Moreno-Gonzalez, Juan F. Garcia-Reyes, Evaristo Ballesteros, Antonio Molina-Diaz
Summary: Datura species are known for their high concentration of tropane alkaloids, which can lead to poisoning when accidentally mixed with edible crops. Testing on frozen spinach and spinach-based infant food products found that some samples had levels close to the maximum limits set by the European Union. This highlights the global concern over the presence of these compounds in various commodities.
Article
Chemistry, Multidisciplinary
Feng-xiang Zhang, Min Li, Yu-lin-lan Yuan, Shuang-Shuang Cui, Zuo-cheng Qiu, Rui-man Li
Summary: The study employed a combination of chemical profiling, network pharmacology, and in vitro experimental validation to analyze the trace constituents of Rhizoma coptidis (RC) and characterize their functional mechanism, showcasing its potential pharmacological mechanism against inflammation.
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Jiao Wu, Chunmei Liang, Xin Wang, Yida Huang, Wanshan Liu, Ruimin Wang, Jing Cao, Xun Su, Tao Yin, Xiaolei Wang, Zhikang Zhang, Lingchao Shen, Danyang Li, Weiwei Zou, Ji Wu, Lihua Qiu, Wen Di, Yunxia Cao, Dongmei Ji, Kun Qian
Summary: Metabolic fingerprinting of follicular fluid (MFFF) using particle-assisted laser desorption/ionization mass spectrometry (PALDI-MS) is performed to encode ovarian reserve (OR) and fertility. Machine learning analysis of MFFF allows for the diagnosis of diminished OR and identification of high-quality oocytes/embryos. Metabolic biomarkers from MFFF also contribute to fertility prediction in clinics.
Article
Multidisciplinary Sciences
Nankun Qin, Ming Qin, Wenjun Shi, Lingbo Kong, Liting Wang, Guang Xu, Yuying Guo, Jiayu Zhang, Qun Ma
Summary: Metabolomics research is of great significance in finding biomarkers and exploring the pathogenesis of Hyperuricemia (HUA). The combination of untargeted and targeted metabolomics can provide more reliable results.
SCIENTIFIC REPORTS
(2022)
Article
Chemistry, Analytical
Katharina Schoenberger, Michael Mitterer, Katharina Glaser, Manuel Stecher, Sebastian Hobitz, Dominik Schain-Zota, Konrad Schuldes, Tim Laemmermann, Angelika S. Rambold, Nina Cabezas-Wallscheid, Joerg M. Buescher
Summary: A newly optimized protocol for targeted metabolomics on rare cell types is presented, which requires only 5000 cells per sample and can detect up to 80 metabolites. This method preserves cell-type-specific differences and ensures high data quality.
ANALYTICAL CHEMISTRY
(2023)
Article
Biochemical Research Methods
Lisa Monika Klein, Angelika Miriam Gabler, Michael Rychlik, Christoph Gottschalk, Florian Kaltner
Summary: This study developed a sensitive analytical approach for simultaneous detection and quantification of unsaturated pyrrolizidine alkaloids, their corresponding N-oxides, and tropane alkaloids in milk of dairy cows. The method showed low limits of detection and quantification, good recovery rates and repeatability. Traces of pyrrolizidine alkaloids were detected in three milk samples obtained from milk vending stations and local marketers in Bavaria, Germany.
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
(2022)
Article
Materials Science, Multidisciplinary
Chenchong Wang, Xiaolu Wei, Da Ren, Xu Wang, Wei Xu
Summary: The study established an alloy design framework for improving Creep life, including two modules: Creep life prediction and high-throughput design. Through machine learning models and genetic algorithms, accurate, universal, and promising new alloy designs were obtained.
MATERIALS & DESIGN
(2022)
Article
Chemistry, Applied
YueTong Yu, Xiaolu Wei, Yan Liu, Gangqiang Dong, ChenYang Hao, Jing Zhang, JinZhu Jiang, JinTang Cheng, An Liu, Sha Chen
Summary: This study investigated the metabolomics of lotus seeds using advanced analytical techniques. The results revealed the presence of various polymers and compounds in lotus seeds, with a decrease in their concentrations during maturation. Moreover, a glycosylated alkaloid was identified, which was only detected in the cotyledons of the seeds and may have potential implications for the development of lotus seeds as functional food.
Article
Engineering, Mechanical
Xiaolu Wei, Chi Zhang, Siyu Han, Zixi Jia, Chenchong Wang, Wei Xu
Summary: A novel method combining LSTM and transfer learning was proposed to predict S-N curves, which can significantly reduce the cost of fatigue property evaluation and realize the conversion among fatigue curves with different test costs.
INTERNATIONAL JOURNAL OF FATIGUE
(2022)
Article
Materials Science, Multidisciplinary
Xiaolu Wei, Sybrand van der Zwaag, Zixi Jia, Chenchong Wang, Wei Xu
Summary: This research proposes a machine learning model for predicting rotating bending fatigue strength and high-throughput design of fatigue resistant steels. The transfer prediction framework shows high accuracy for fatigue strength prediction and has a high tolerance for limitations in the amount of calibration data available for training. By combining the transfer prediction framework with evolutionary algorithms, a robust high-throughput alloy design model is achieved requiring only a small number of data points for reliability.
Article
Engineering, Biomedical
Jiaying Yang, Yu Zhao, Yanyan Zhou, Xiaolu Wei, Hongjie Wang, Nan Si, Jian Yang, Qinghe Zhao, Baolin Bian, Haiyu Zhao
Summary: Metabolic reprogramming in cancer cells is a crucial therapeutic strategy, and recent advances in nanomedicine have provided new insights for treatment. This review summarizes the research on tumor metabolic pathways and highlights the latest developments in the design of smart nanomedicines and combined treatment strategies.
Article
Plant Sciences
Wenya Gao, Yanyan Zhou, Chunying Li, Ting Liu, Haiyu Zhao, Mengxiao Wang, Xiaolu Wei, Hongjie Wang, Jian Yang, Nan Si, Aihua Liang, Baolin Bian, Takashi Sato
Summary: Acteoside (ACT), derived from Rehmannia glutinosa, has been proven to have therapeutic effects on chronic glomerulonephritis (CGN) in rats. This study identified 49 metabolites of ACT in rat biological samples and confirmed its renoprotective effect on glomerular podocyte injury. Network pharmacological analysis and molecular docking revealed potential therapeutic targets of ACT in the treatment of CGN.
JOURNAL OF ETHNOPHARMACOLOGY
(2023)
Article
Biochemistry & Molecular Biology
Hai Ma, Guanghao Yu, Jinlai Cheng, Ziyu Zhou, Yu Zhao, Qinghe Zhao, Li Liu, Xiaolu Wei, Miyi Yang
Summary: Conventional tumor chemotherapy is limited by low efficacy and side effects. Nanomaterial-based drug delivery systems have gained interest for cancer treatment, especially for efficient synergistic therapies. In this study, a smart hydrogel drug delivery system was designed with multiple responses to enhance tumor treatment. The system showed excellent rheological properties, accurate stable drug release at tumor sites, and synergistic effects of multiple therapies. In vitro and in vivo experiments demonstrated efficient tumor elimination and good biocompatibility. This study clarifies the antitumor mechanism and provides a new strategy for synergistic photothermal- chemo-chemodynamic therapy.
Article
Plant Sciences
Yan Zhang, Xinru Gu, Yanyan Zhou, Nan Si, Wenya Gao, Bo Sun, Jing Sun, Tao Li, Linna Wang, Xiaolu Wei, Shanshan Guo, Xiaolan Cui, Baolin Bian, Hongjie Wang, Liang Wang, Haiyu Zhao
Summary: This study used an integrated strategy of pharmacokinetics, network pharmacology, metabolomics, and protein verification to explore the antiviral mechanisms of Qingfei Paidu Decoction (QFPDD) in a cold and damp environment. The results illustrated that QFPDD exhibited immune regulation, anti-infection, anti-inflammation, and metabolic disorder to achieve a corresponding therapeutic effect. The study also highlighted the roles of amino acid transporters in coronavirus infection.
Article
Multidisciplinary Sciences
Xiaolu Wei, Hongbing Ouyang, Muyan Liu
Summary: This study proposes a predictive model, TabLSTM, that combines TabNet and LSTM with a complete factor library for stock index trend prediction. The results show that the combination of TabNet and LSTM outperforms existing methods, and constructing a factor database is necessary for stock index prediction.
Article
Chemistry, Physical
Zenan Yang, Yong Li, Xiaolu Wei, Xu Wang, Chenchong Wang
Summary: This research establishes a convolutional neural network model for predicting the martensite start temperature using both composition information and microstructure images as input in a medium-Mn steel system. The model considers both composition and microstructural factors, providing a more rational and accurate prediction. Additionally, the use of microstructure images for data augmentation reduces the risk of overfitting in deep learning.
Article
Materials Science, Multidisciplinary
Da Ren, Chenchong Wang, Xiaolu Wei, Qingquan Lai, Wei Xu
Summary: A deep learning framework is developed to predict the tensile properties of dual-phase steels, which handles a multimodal database including composition and multi-source microstructure images. The model shows excellent generality and coupling analysis ability, and achieves accurate prediction in the large stress-strain range by integrating multi-source microstructure information.
Article
Plant Sciences
Jianfang Song, Zhihong Jiang, Xiaolu Wei, Yan Zhang, Baolin Bian, Hongjie Wang, Wenya Gao, Nan Si, Haoyuan Liu, Meng Cheng, Zhengzheng Zhao, Yanyan Zhou, Haiyu Zhao
Summary: This study comprehensively analyzed the therapeutic effects and mechanisms of Loropetalum chinensis and ellagic acid on gastrointestinal mucosa damage. Network pharmacology analysis and experimental validation showed that Loropetalum chinensis and ellagic acid can alleviate inflammation and mucosal damage, and exert their effects through lipid metabolism. These findings are of great significance for further exploring the clinical application value of Loropetalum chinensis.
Article
Plant Sciences
Mingli Li, Wenya Gao, Huijun Wang, Jiaying Yang, Yong Zhang, Shengya Guo, Baolin Bian, Hongjie Wang, Xiaolu Wei, Yanyan Zhou, Bo Gao, Chuan Luo, Mengxiao Wang, Nan Si, Xianchun Chen, Haiyu Zhao
Summary: In this study, the distinct chemical quality of Panax notoginseng was revealed using a combination of metabolomics and biological effect evaluation. The taste and alkynols were found to be critical indicators for classifying the quality of Panax notoginseng.
Article
Immunology
Shan Jiang, Bo Sun, Yan Zhang, Jiayin Han, Yanyan Zhou, Chen Pan, Hongjie Wang, Nan Si, Baolin Bian, Linna Wang, Lifang Wang, Xiaolu Wei, Haiyu Zhao
Summary: In this study, the mechanism of immediate adverse drug reactions induced by ShenMai injection (SMI) was investigated. It was found that the adverse reactions were mediated by thymus-derived T cells and involved imbalanced CD4(+) T cell subsets and increased cytokine levels. Metabolomics analysis highlighted the significant changes in the metabolic profile, particularly the notable increase in lysolecithin level. Furthermore, the activation of the RhoA/ROCK signaling pathway was suggested to be associated with the increased lysolecithin levels.
FRONTIERS IN IMMUNOLOGY
(2023)
Article
Multidisciplinary Sciences
Chenyang Hao, Wei Yang, Gangqiang Dong, Yuetong Yu, Yan Liu, Jun Zhang, Yongping Zhu, Xiaolu Wei, Sha Chen
Summary: Benzylisoquinoline alkaloids in lotus seed plumules and leaves show tissue specificity for pharmacological effects and nutritional properties. UPLC-QTOF-HRMS identified 46 alkaloids, with 9 glycosylated monobenzylisoquinoline alkaloids concentrated in the seed plumules. MALDI-MSI determined the spatial distribution of targeted alkaloids in leaves, seed plumules, and milky sap. This research provides insights into functional tea development and breeding varieties enriched with specific chemical groups.
