1.In Vitro and In Vivo Chemical Composition Analysis of Reference Sample of Jinshui Liujunjian Based on UPLC-Q-TOF-MS/MS
Xinyue YANG ; Huiyu LI ; Yaqi LOU ; Xingxing WANG ; Guifang YU ; Chenfeng ZHANG ; Zhenzhong WANG
Chinese Journal of Experimental Traditional Medical Formulae 2026;32(3):166-173
ObjectiveTo elucidate the chemical composition of the reference sample of Jinshui Liujunjian and its distribution characteristics in blood and tissues of rats. MethodsUltra performance liquid chromatography-quadrupole-time-of-flight tandem mass spectrometry(UPLC-Q-TOF-MS/MS) was used to detect the reference sample solution, plasma, and tissue samples of Jinshui Liujunjian under positive and negative ion modes, respectively. Qualitative Analysis 10.0 software and a self-constructed database were employed for primary mass spectrum matching.Compound identification was further validated by comparing retention times, secondary mass spectral fragments, reference standards, and literature data to deduce fragmentation pathways. ResultsA total of 122 compounds were identified in the reference sample of Jinshui Liujunjian, including 47 flavonoids, 5 amino acids, 13 iridoids, 16 triterpenoid saponins, etc., of which 42 compounds were confirmed by comparison with reference substances. A total of 21 prototype components were identified in blood components; 50 prototype components were identified in different tissues, among which 13, 10, 7, 21, 11, 6, 14, and 40 prototype components were identified in the heart, liver, spleen, lung, kidney, brain, large intestine, and stomach, respectively. Among them, 7 compounds such as ferulic acid, glycyrrhizic acid, and nobiletin were exposed in the target organs of lung and kidney. ConclusionThis study elucidates the material basis of the reference samples of Jinshui Liujunjian, primarily composed of flavonoids and triterpenoid saponins, along with their in vivo distribution characteristics. These findings provide a scientific basis for establishing quality evaluation indicators and offer references for subsequent pharmacodynamic and pharmacokinetic investigations.
2.In Vitro and In Vivo Chemical Composition Analysis of Reference Sample of Jinshui Liujunjian Based on UPLC-Q-TOF-MS/MS
Xinyue YANG ; Huiyu LI ; Yaqi LOU ; Xingxing WANG ; Guifang YU ; Chenfeng ZHANG ; Zhenzhong WANG
Chinese Journal of Experimental Traditional Medical Formulae 2026;32(3):166-173
ObjectiveTo elucidate the chemical composition of the reference sample of Jinshui Liujunjian and its distribution characteristics in blood and tissues of rats. MethodsUltra performance liquid chromatography-quadrupole-time-of-flight tandem mass spectrometry(UPLC-Q-TOF-MS/MS) was used to detect the reference sample solution, plasma, and tissue samples of Jinshui Liujunjian under positive and negative ion modes, respectively. Qualitative Analysis 10.0 software and a self-constructed database were employed for primary mass spectrum matching.Compound identification was further validated by comparing retention times, secondary mass spectral fragments, reference standards, and literature data to deduce fragmentation pathways. ResultsA total of 122 compounds were identified in the reference sample of Jinshui Liujunjian, including 47 flavonoids, 5 amino acids, 13 iridoids, 16 triterpenoid saponins, etc., of which 42 compounds were confirmed by comparison with reference substances. A total of 21 prototype components were identified in blood components; 50 prototype components were identified in different tissues, among which 13, 10, 7, 21, 11, 6, 14, and 40 prototype components were identified in the heart, liver, spleen, lung, kidney, brain, large intestine, and stomach, respectively. Among them, 7 compounds such as ferulic acid, glycyrrhizic acid, and nobiletin were exposed in the target organs of lung and kidney. ConclusionThis study elucidates the material basis of the reference samples of Jinshui Liujunjian, primarily composed of flavonoids and triterpenoid saponins, along with their in vivo distribution characteristics. These findings provide a scientific basis for establishing quality evaluation indicators and offer references for subsequent pharmacodynamic and pharmacokinetic investigations.
3.Investigation on Pharmacodynamic Material Basis of Linggui Zhugan Granules for Metabolic Associated Steatohepatitis Based on UPLC-Q-TOF-MS/MS
Chiyan YAO ; Liang LI ; Ming YAN ; Zhenzhong WANG ; Chenfeng ZHANG ; Ming LI ; Xue XIE
Chinese Journal of Experimental Traditional Medical Formulae 2026;32(17):228-238
ObjectiveTo systematically identify the main chemical components of Linggui Zhugan granules (LGZGG), and to explore the pharmacodynamic substance basis for the treatment of metabolic dysfunction-associated steatohepatitis (MASH). MethodsThe chemical components of LGZGG were systematically analyzed by ultra-performance liquid chromatography-quadrupole-time-of-flight tandem mass spectrometry (UPLC-Q-TOF-MS/MS). The protein-protein interaction (PPI) network and "compound prescription-disease-component-target" network were constructed by network target analysis to predict the potential pharmacodynamic substances and core targets of LGZGG in the treatment of MASH. The potential pharmacodynamic substances were enriched by macroporous adsorption resin, and the chemical composition of the LGZGG-50% ethanol elution fraction (LGZGG-50) was analyzed by UPLC-Q-TOF-MS/MS. The mouse model of MASH was established by feeding a high-fat, high-cholesterol, and high-fructose diet for 12 weeks. Mice were randomly allocated into normal, model, positive drug (MGL-3196, 1 mg·kg-1), LGZGG (crude drug, 34 g·kg-1·d-1), LGZGG-50 (crude drug, 34 g·kg-1·d-1) groups. The levels of aspartate aminotransferase (AST), alanine aminotransferase (ALT), total cholesterol (TC), triglyceride (TG), low-density lipoprotein cholesterol (LDL-C), and high-density lipoprotein cholesterol (HDL-C) in the serum were measured, and the pathological changes in the liver tissue were observed by hematoxylin-eosin (HE) and Sirius red staining. The in vivo efficacy of LGZGG and LGZGG-50 in the treatment of MASH was evaluated on the basis of the findings. The expression levels of adenosine monophosphate-activated protein kinase (AMPK), phosphorylated AMPK (p-AMPK), silent information regulator 2-related enzyme 1 (SIRT1), peroxisome proliferator-activated receptor α (PPARα), and carnitine palmitoyltransferase 1A (CPT1A) in the liver tissue were determined by Western blot to verify the regulatory effects of core targets. ResultsA total of 83 chemical components were identified from LGZGG, including 20 flavonoids, 13 terpenoids, 17 organic acids, 7 amino acids, 11 glycosides, 3 nucleosides, 3 aromatics, 3 alkaloids, 2 phenylpropanoids, 2 sugars, 1 nucleic acid, and 1 steroid. A total of 134 common targets were obtained by network target analysis. The core targets included SIRT1, PPARα, nuclear factor-kappa B subunit 1 (NF-κB1), and interleukin-6 (IL-6). Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis revealed that the targets were mainly enriched in the AMPK, PPAR and other signaling pathways. The topological analysis of the "compound prescription-disease-component-target" network showed that the potential pharmacodynamic substances of LGZGG against MASH were flavonoids and terpenoids. The relative content of flavonoids and terpenes in LGZGG-50 were 74.00% and 62.41% in positive and negative ion modes, respectively, indicating that LGZGG-50 effectively enriched total flavonoids and total terpenoids. The results of in vivo efficacy showed that compared with the model group, LGZGG and LGZGG-50 reducef the body weight, liver weight, serum TG, GLU, and ALT levels of MASH mice (P<0.05,P<0.01), and LGZGG additionally increased the HDL-C level (P<0.01). Both groups alleviated the pathological damage in the liver tissue. The results of Western blot showed that compared with the model group, the protein levels of p-AMPK/AMPK, SIRT1, PPARα, and CPT1A were up-regulated in the LGZGG group (P<0.05,P<0.01), and those of p-AMPK/AMPK and CPT1A were up-regulated in the LGZGG-50 group (P<0.01). ConclusionLGZGG ameliorates MASH, with the main pharmacodynamic substances being flavonoids and terpenoids. The mechanism may be related to the regulation of AMPK/SIRT1/PPARα signaling pathway, improvement of lipid metabolism, and alleviation of pathological damage in the liver tissue.
4.Unveiling the metabolic fate of drugs through metabolic reaction-based molecular networking.
Haodong ZHU ; Xupeng TONG ; Qi WANG ; Aijing LI ; Zubao WU ; Qiqi WANG ; Pei LIN ; Xinsheng YAO ; Liufang HU ; Liangliang HE ; Zhihong YAO
Acta Pharmaceutica Sinica B 2025;15(6):3210-3225
Effective annotation of in vivo drug metabolites using liquid chromatography-mass spectrometry (LC-MS) remains a formidable challenge. Herein, a metabolic reaction-based molecular networking (MRMN) strategy is introduced, which enables the "one-pot" discovery of prototype drugs and their metabolites. MRMN constructs networks by matching metabolic reactions and evaluating MS2 spectral similarity, incorporating innovations and improvements in feature degradation of MS2 spectra, exclusion of endogenous interference, and recognition of redundant nodes. A minimum 75% correlation between structural similarity and MS2 similarity of neighboring metabolites was ensured, mitigating false negatives due to spectral feature degradation. At least 79% of nodes, 49% of edges, and 97% of subnetworks were reduced by an exclusion strategy of endogenous ions compared to the Global Natural Products Social Molecular Networking (GNPS) platform. Furthermore, an approach of redundant ions identification was refined, achieving a 10%-40% recognition rate across different samples. The effectiveness of MRMN was validated through a single compound, plant extract, and mixtures of multiple plant extracts. Notably, MRMN is freely accessible online at https://yaolab.network, broadening its applications.
5.Analysis of Chemical Constituents and Blood-Absorbed Ingredients of Heihuang Chizhu Granules by UPLC-Q-TOF-MS/MS
Yiwei HUANG ; Lijiao HUANG ; Junhua HU ; Zhenzhong WANG ; Chenfeng ZHANG ; Zhongkun XU ; Yat-ing LI ; Juan FU ; Wei XIAO
Journal of Nanjing University of Traditional Chinese Medicine 2025;41(6):749-765
OBJECTIVE To analyze the chemical constituents of Heihuang Chizhu Granules and the blood composition of rats af-ter administration by UPLC-Q-TOF-MS/MS.METHODS A Waters ACQUITY UPLC HSS T3 column(3 mm×100 mm,1.8 μm)was eluted with acetonitrile-0.1%formic acid as mobile phase,and the data were collected in electrospray ion source positive and neg-ative ion mode and then identified with the reference retention time,precise molecular weight,secondary fragment ions,and references to relevant literature.RESULTS A total of 104 chemical components were identified from Heihuang Chizhu Granules,including 26 flavonoids,24 organic acids,14 triterpenoids,8 terpenoids,7 phenylpropanoids,11 monoglycosides,and 14 other components(phe-nols,alkaloids,etc.).On this basis,39 blood-entering components were identified in the plasma of rats administered via gavage,in-cluding 28 prototypes and 11 metabolites.CONCLUSION The chemical constituents of Heihuang Chizhu Granules and the compo-nents entering the blood of rats are analyzed and identified for the first time in this study,and the results provide a scientific basis for the basic research of Heihuang Chizhu Granules and the establishment of process quality control standards.
6.Feasibility and exploration of optimal communication models for robot-assisted urological telesurgery: a multicenter, single-arm, retrospective study
Ye WANG ; Taoping SHI ; Sheng TAI ; Sunyi YE ; Yubai ZHANG ; Bingzhang QIAO ; Chenfeng WANG ; Gen CHENG ; Zhi LI ; Qing AI ; Qingbo HUANG ; Baojun WANG ; Qing YUAN ; Junnan XU ; Guojun LIU ; Yu CHEN ; Wuyi ZHAO ; Jianle MAO ; Shiwei LI ; Shuo WANG ; Dan XIA ; Wanhai XU ; Chaozhao LIANG ; Hongzhao LI ; Xin MA ; Xu ZHANG
Chinese Journal of Urology 2025;46(5):331-336
Objective:To evaluate the efficacy and feasibility of a domestically developed robotic surgical system based on fiber-optic dedicated line communication in cross-regional urological telesurgery.Methods:This was multicenter,single-arm,retrospective case series study. The data of patients who underwent urological telesurgeries using the telesurgical system between January 2023 and December 2024 were analyzed. The cohort included 59 patients from seven hospitals across China. Among the patients,47 were male(79.7%)and 12 were female(20.3%),with a median age of 63.0(56.0,68.0)years and a body mass index of(24.7 ± 3.0)kg/m 2. Surgical procedures included 32 radical prostatectomies,24 partial nephrectomies,one radical nephrectomy,one adrenalectomy,and one ureteral reconstruction. The perioperative indicators,pathological results and postoperative complications were analyzed. The network monitoring data were collected,and the perioperative data of patients,remote system monitoring data and costs were compared between the two communication modes of optical transport network(OTN)and cloud-connect network(CCN). Results:All 59 remote surgeries were successfully completed,with a mean operative time of(138.0 ± 54.0)minutes,median intraoperative blood loss of 50.0(30.0,100.0)ml and a postoperative hospital stay of 5.0(4.0,6.0)days. No cases required reoperation,Clavien-Dindo grade ≥3 complications,or readmission. The geographical distance between the primary and remote surgical sites ranged from 450 to 2 800 km. Network monitoring revealed increased bidirectional latency with distance increasing:the shortest latency time(Hefei-Hangzhou,450 km)was(16.59 ± 0.80)ms,while the longest(Harbin-Hangzhou,2 200 km)latency time was(53.31 ± 0.31)ms. Average frame loss per procedure was 0?1.27 frames. The results of subgroup analysis comparing OTN and CCN communication modes showed no significant differences in operative time[(130.7 ± 70.5)minutes vs.(142.1 ± 42.9)minutes, P = 0.442],postoperative hospitalization[6.0(4.0,8.0)d vs. 5.0(4.0,6.0)d, P = 0.581],or readmission rates(0 vs. 0). However,CCN demonstrated significant cost advantages with 500 RMB per operation vs. 3 000 RMB per operation for OTN. Conclusions:Urological telesurgery using fiber-optic communication is feasible. The CCN mode,with its cost-effectiveness,excellent usability,and multi-point interconnection flexibility,is currently the preferred communication model for telesurgical applications.
7.Analysis of Chemical Constituents and Blood-Absorbed Ingredients of Heihuang Chizhu Granules by UPLC-Q-TOF-MS/MS
Yiwei HUANG ; Lijiao HUANG ; Junhua HU ; Zhenzhong WANG ; Chenfeng ZHANG ; Zhongkun XU ; Yat-ing LI ; Juan FU ; Wei XIAO
Journal of Nanjing University of Traditional Chinese Medicine 2025;41(6):749-765
OBJECTIVE To analyze the chemical constituents of Heihuang Chizhu Granules and the blood composition of rats af-ter administration by UPLC-Q-TOF-MS/MS.METHODS A Waters ACQUITY UPLC HSS T3 column(3 mm×100 mm,1.8 μm)was eluted with acetonitrile-0.1%formic acid as mobile phase,and the data were collected in electrospray ion source positive and neg-ative ion mode and then identified with the reference retention time,precise molecular weight,secondary fragment ions,and references to relevant literature.RESULTS A total of 104 chemical components were identified from Heihuang Chizhu Granules,including 26 flavonoids,24 organic acids,14 triterpenoids,8 terpenoids,7 phenylpropanoids,11 monoglycosides,and 14 other components(phe-nols,alkaloids,etc.).On this basis,39 blood-entering components were identified in the plasma of rats administered via gavage,in-cluding 28 prototypes and 11 metabolites.CONCLUSION The chemical constituents of Heihuang Chizhu Granules and the compo-nents entering the blood of rats are analyzed and identified for the first time in this study,and the results provide a scientific basis for the basic research of Heihuang Chizhu Granules and the establishment of process quality control standards.
8.Feasibility and exploration of optimal communication models for robot-assisted urological telesurgery: a multicenter, single-arm, retrospective study
Ye WANG ; Taoping SHI ; Sheng TAI ; Sunyi YE ; Yubai ZHANG ; Bingzhang QIAO ; Chenfeng WANG ; Gen CHENG ; Zhi LI ; Qing AI ; Qingbo HUANG ; Baojun WANG ; Qing YUAN ; Junnan XU ; Guojun LIU ; Yu CHEN ; Wuyi ZHAO ; Jianle MAO ; Shiwei LI ; Shuo WANG ; Dan XIA ; Wanhai XU ; Chaozhao LIANG ; Hongzhao LI ; Xin MA ; Xu ZHANG
Chinese Journal of Urology 2025;46(5):331-336
Objective:To evaluate the efficacy and feasibility of a domestically developed robotic surgical system based on fiber-optic dedicated line communication in cross-regional urological telesurgery.Methods:This was multicenter,single-arm,retrospective case series study. The data of patients who underwent urological telesurgeries using the telesurgical system between January 2023 and December 2024 were analyzed. The cohort included 59 patients from seven hospitals across China. Among the patients,47 were male(79.7%)and 12 were female(20.3%),with a median age of 63.0(56.0,68.0)years and a body mass index of(24.7 ± 3.0)kg/m 2. Surgical procedures included 32 radical prostatectomies,24 partial nephrectomies,one radical nephrectomy,one adrenalectomy,and one ureteral reconstruction. The perioperative indicators,pathological results and postoperative complications were analyzed. The network monitoring data were collected,and the perioperative data of patients,remote system monitoring data and costs were compared between the two communication modes of optical transport network(OTN)and cloud-connect network(CCN). Results:All 59 remote surgeries were successfully completed,with a mean operative time of(138.0 ± 54.0)minutes,median intraoperative blood loss of 50.0(30.0,100.0)ml and a postoperative hospital stay of 5.0(4.0,6.0)days. No cases required reoperation,Clavien-Dindo grade ≥3 complications,or readmission. The geographical distance between the primary and remote surgical sites ranged from 450 to 2 800 km. Network monitoring revealed increased bidirectional latency with distance increasing:the shortest latency time(Hefei-Hangzhou,450 km)was(16.59 ± 0.80)ms,while the longest(Harbin-Hangzhou,2 200 km)latency time was(53.31 ± 0.31)ms. Average frame loss per procedure was 0?1.27 frames. The results of subgroup analysis comparing OTN and CCN communication modes showed no significant differences in operative time[(130.7 ± 70.5)minutes vs.(142.1 ± 42.9)minutes, P = 0.442],postoperative hospitalization[6.0(4.0,8.0)d vs. 5.0(4.0,6.0)d, P = 0.581],or readmission rates(0 vs. 0). However,CCN demonstrated significant cost advantages with 500 RMB per operation vs. 3 000 RMB per operation for OTN. Conclusions:Urological telesurgery using fiber-optic communication is feasible. The CCN mode,with its cost-effectiveness,excellent usability,and multi-point interconnection flexibility,is currently the preferred communication model for telesurgical applications.
9.The effect of high-power atrial fibrillation ablation on intraoperative acute pulmonary vein isolation and postoperative troponin levels
Chenfeng ZHANG ; Shunbao LI ; Wei FANG ; Jing LI ; Ying XING ; Da SONG ; Lina YU ; Weichao LIU ; Qiumei LIU ; Ying HU
Journal of Chinese Physician 2024;26(3):397-401
Objective:To compare the effects of high-power and conventional power atrial fibrillation ablation on intraoperative acute pulmonary vein isolation, postoperative troponin levels, and atrial fibrillation recurrence.Methods:A retrospective selection was conducted on 105 patients with paroxysmal atrial fibrillation admitted to the Baoding NO.1 Central Hospital from January 2017 to December 2020. According to different treatment methods, they were divided into a high-power ablation group of 52 cases and a conventional power ablation group of 53 cases. The intraoperative rate of single circle acute pulmonary vein isolation, the recovery of electrical conduction after acute pulmonary vein isolation, and the location and number of points that need to be added were compared between the two groups; At the same time, two groups were compared in terms of surgical time, ablation time, surgical radiation exposure time and radiation dose, intraoperative complications postoperative cardiac troponin levels at 12 hours, and recurrence of atrial fibrillation within 1 year after ablation.Results:The intraoperative single loop pulmonary vein isolation rate and postoperative troponin levels in the high-power atrial fibrillation ablation group were higher than those in the conventional atrial fibrillation ablation group (all P<0.05). The surgical time, ablation time, and the number of sites and points that need to be added during surgery were less than those in the conventional atrial fibrillation ablation group (all P<0.05). There was no statistically significant difference in the incidence of intraoperative complications and postoperative atrial fibrillation recurrence between the two groups (all P>0.05). Conclusions:High power atrial fibrillation ablation has a higher single loop acute pulmonary vein isolation rate, fewer patch sites and points, shorter surgical time, and greater ablation damage compared to conventional ablation, and the clinical efficacy of the two groups is similar after surgery.
10.Identification of Chemical Constituents in Shangketianshao Gel by LC-Q-TOF/MS
Li YANG ; Mengxuan LI ; Mengyu QIAN ; Wenjun LIU ; Ming YAN ; Liang CAO ; Chenfeng ZHANG ; Juan FU ; Zhenzhong WANG
World Science and Technology-Modernization of Traditional Chinese Medicine 2024;26(6):1515-1527
Objective The study analyzed and identified the components in Shangketianshao Gel by LC-Q-TOF/MS.Methods The analysis was performed on Agilent Eclipse Plus C18(250 mm×4.6 mm,5 μm)column was applied with methanol and 0.1%formic acid as mobile phase for gradient elution,flow rate was 1 mL·min-1 and column temperature was 30℃.The analytes were determined by positive and negative ion modes with electro-spray ionization source,combined message of standard reference and the literature.Results 103 constituents were identified,all compounds were classified to their medicinal materials derivation.22 compounds from Paeoniae Radix Rubra,33 compounds from Rhei Radix et Rhizoma,20 compounds from Angelicae Dahuricae,23 compounds from Cortex Phellodendr and 14 compounds from Trichosanthes kirilowii Maxim.9 components were jointly owned.Conclusion The study provided a suitable way for Chemical fundamentals and quality control of Shangketianshao Gel and laid a foundation for in depth studies of its pharmacodynamics and the quality control.

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