JOURNAL OF HAZARDOUS MATERIALS
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2025
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IF 11.3
Lingxuan Ma,Fan Nie,Sheng Gong,Yudi Wang,Di Chen,Zijian Wang,Peng Li,Jinchao Wei
Plant growth regulators (PGRs) are extensively deployed in medicinal and edible plants (MEPs) to enhance yields, yet their environmental persistence and potential ecotoxicological effects have raised significant public health concerns. However, current regulatory frameworks remain deficient in PGR-specific residue limits and cross-matrix surveillance tools. Herein, a data modeling-driven broad-spectrum analytical platform was engineered for comprehensive occurrence mapping and dietary exposure assessment of PGRs. Global optimization was achieved through simplex lattice mixture design combined with Derringer’s desirability function, enabling all-inclusive mixed-mode solid-phase extraction (MMSPE) for 64 PGRs (Log K ow −3.80–5.68) across diverse polarity/ionization domains. Integrated with ultra-performance liquid chromatography-triple quadrupole-tandem mass spectrometry (UPLC-QqQ-MS/MS), the MMSPE-UPLC-MS/MS platform facilitated rapid quantification of multi-class PGRs (auxins, cytokinins, gibberellins, brassinosteroids, and growth retardants) in seven MEP matrices. Limits of quantification ranged from 0.016 to 14.392 μg/kg, with average recoveries of 68.93%–118.07% and relative standard deviations of 0.47%–12.88%. Among 140 commercial samples, 30 PGRs were detected (0.07–6392.80 μg/kg), revealing pervasive cross‑matrix contamination and elevated environmental exposure of both endogenous hormones and several synthetic PGRs. Hazard quotient/index-based risk assessments indicated generally acceptable population‑level exposure risk, but highlighted matrix‑dependent risk drivers, with tebuconazole, diuron and paclobutrazol dominating cumulative exposure in specific MEPs. Collectively, this work provided a powerful panoramic screening tool for uncovering cryptic chemical burden in complex herbal matrices, thereby establishing a scientific foundation for prioritizing control lists and refining toxicological benchmarks.
研究领域:
分析化学
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环境科学
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食品安全
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药学
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毒理学
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农业化学
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公共卫生
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JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
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2025
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IF 3.1
Xiao-han Peng,Yan-lin Zhao,Zhong Huang,Xin-feng Xia,Kun Wang,Peng Jin,Yan Du,Dao-quan Tang
Currently, treatment with antiepileptic drugs (AEDs) is still the first choice for epileptic patients, while monitoring their blood concentrations is undoubtedly beneficial for minimizing their adverse side effects and optimizing their therapeutic effects. In this study, an ultra-high performance liquid chromatography coupled with tandem mass spectrometry with polarity switching was developed and validated for simultaneous determination of 14 AEDs and 2 active metabolites in human serum. Olanzapine was selected as the internal standard. One-step protein precipitation using methanol containing 0.05 % formic acid was used to treat sample, and the supernatant was injected for analysis without further evaporation and reconstitution. Chromatographic separation was performed on an Aglient Zorbax Eclipse Plus C18 (50 mm × 2.1 mm, 1.8 μm) column with gradient methanol and 0.1 % formic acid in water as mobile phase. Multi-reaction monitoring was performed for quantification of 16 analytes in polarity switching mode. Matrix-matched calibration curves of 16 analytes presented good linearity within the test concentration range ( r > 0.99). The intra- and inter-run accuracies and precisions at the lower limit of quantification, and low, medium and high quality control levels were all less than 20 % or 15 %, respectively. The extraction recovery, matrix effect, and stability were all acceptable under detected conditions. Finally, this method was successfully applied in the quantitation of target analytes in the serum of patients received AEDs.
研究领域:
药理学
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临床医学
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分析化学
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JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
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2026
·
IF 3.1
Meichen Liu,Yalin Yu,Yifei Jing,Yingxia Guo,Chuya Wang,Hongyu Xue,Hong Liu,Lei Yin,Meiyun Shi
While polyethylene glycol (PEG) is an extensively utilized pharmaceutical polymer with established biocompatibility and regulatory acceptance, the in vivo pharmacokinetics of its bifunctional derivatives, such as α,ω-dipropionic acid polyethylene glycol (PA-PEG-PA), remain largely unexplored. This study presents the development and validation of a highly sensitive and selective UPLC-MS/MS method for the accurate quantification of PA-PEG 12 -PA in various biological matrices, utilizing a straightforward protein precipitation protocol. After intravenous administration in rats (10 mg/kg), PA-PEG 12 -PA demonstrated rapid clearance (t 1/2 = 3.99 ± 1.06 h). Tissue distribution analysis revealed a pronounced affinity for renal accumulation, with kidney concentrations (16473 ± 881 ng/g at 2 h) substantially surpassing those in the liver and lungs, followed by rapid depletion within 24 h. Excretion studies indicated renal clearance as the dominant pathway, with 55.93 % of the administered dose recovered unchanged in urine over 72 h, while fecal excretion was minimal (1.76 %). This work provides the first comprehensive pharmacokinetic and biodistribution profile of PA-PEG 12 -PA, underscoring its renal-driven clearance and tissue disposition. The findings offer crucial insights for the rational design of PEGylated drug delivery systems, and the robust UPLC-MS/MS assay established herein serves as a valuable tool for characterizing polymeric excipients in biological environments.
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MICROCHEMICAL JOURNAL
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2026
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IF 5.1
Jie-Ping Fan,Ming-Ru Xie,Li-Peng Zhong,Yi-Jun Cao,Ping Gan,Hui-Ping Chen,Hai-Long Peng,Chun-Fang Xie
Developing candidates from medicinal plants for snakebite treatment is quite promising but still remains challenging. The widespread snake venom phospholipase A 2 (svPLA 2 ) is considered as an important therapeutic target for treating snakebite envenomation. In this study, a ligand fishing based platform was established following the immobilization of svPLA 2 onto Fe 3 O 4 magnetic nanoparticles for the first time. After investigating the enzymatic properties and verifying the ligand fishing efficacy, the developed platform was applied to screen svPLA 2 inhibitors from Hedyotis diffusa Willd . and Paris polyphylla . Three compounds (chlorogenic acid, caffeic acid, 2-hydroxycinnamic acid) from Hedyotis diffusa Willd . aqueous extracts and four compounds (rutin, cynaroside, kaempferol, 2-hydroxycinnamic acid) from Paris polyphylla aqueous extracts were screened and identified as potential inhibitors by coupling with UPLC-Q-TOF/MS. Their inhibitory activity was verified through an enzymatic inhibition assay, and their interaction with svPLA 2 enzyme was confirmed by molecular docking. The results demonstrated the developed platform was feasible for the rapid and accurate screening of svPLA 2 inhibitors from medicinal plant extracts. This study provides a strategy for the future development of next-generation antivenom treatments.
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MICROCHEMICAL JOURNAL
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2026
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IF 5.1
Shi Wang,Wen-xin Zheng,Zhi-ming Xiao,De-cheng Suo,Jian-chun Xie,Run-xian Li,Yu-chao Feng,Xia Fan
β 2 -agonists are a class of synthetic phenethanolamine compounds that pose multiple risks to public health. In this study, a dual-template magnetic molecularly imprinted polymer (Dual-T Fe₃O₄@MIP) approach was developed to enable the simultaneous detection of 33 β₂-agonists in swine urine and muscle tissues, with preliminary validation of its applicability in complex biological matrices. Briefly, samples were sheared and homogenized, followed by enzymatic hydrolysis using β-glucoronidase/arysulfatase in ammonium acetate buffer at 55 °C for 4 h. Thereafter, β 2 -agonists in the hydrolysate were extracted with the Dual-T Fe 3 O 4 @MIPs and eluted with an acidic methanol solution. The target compounds were quantified by UPLC-MS/MS equipped with an HSS T3 column (100 mm × 2.1 mm, 1.8 μm). The method was further validated in urine and muscle samples, demonstrating excellent linearity (R 2 ≥ 0.9944), high sensitivity (limit of detection ranging from 0.010 to 0.034 μg/kg, limit of quantitation ranging from 0.024 to 0.100 μg/kg), satisfactory recovery (ranging from 82.1% to 107%), and good precision (≤9.1%). Compared with the conventional solid-phase extraction method, which requires 3 h, the proposed method achieved purification in less than 30 min, representing a substantial improvement in analytical efficiency. The proposed approach is reliable, rapid, and user-friendly, making it suitable for routine analytical applications.
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MOLECULES
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2023
·Vol. 28
·期 4
·1947
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IF 4.6
Zili Guo,Jiangxuan Lai,Yiwen Wu,Sheng Fang,Xianrui Liang
The changes in active components in mulberry leaves harvested in different months and their antioxidant activities were investigated. Ultra-high-performance liquid chromatography–tandem quadrupole time-of-flight mass spectrometry (UPLC–Q-TOF-MS) with multivariate statistical tools was used to investigate the chemical constituents in the extracts of mulberry leaves. The results indicated that mulberry leaves were rich in phenolic acids, flavonoids, organic acids, and fatty acid derivatives. In addition, 25 different compounds were identified in the different batches of mulberry leaves. The 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical scavenging activity was measured to evaluate the in vitro antioxidant activities of mulberry leaves. Among the four batches, batch A, harvested in December, exhibited the strongest DPPH radical-scavenging activity, while batch B, harvested in March, showed the weakest activity. This was related to the total phenolic content in the mulberry leaves of each batch. The optimal harvest time of mulberry leaves greatly influences the bioactivity and bioavailability of the plant.Keywords:mulberry leaf;chemical constituent;antioxidant;UPLC–Q-TOF-MS;free radical scavenging activity
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JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES
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2023
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IF 3
Jingwen Zhang,Junning Liu,Yuheng Wang,Yong Wang,Ruiqin Yang,Xinyang Zhou
Since neonicotinoid insecticides are now the most extensively used insecticides worldwide, there are increasing cases of neonicotinoid poisoning. A rapid and sensitive method was developed for the determination of ten neonicotinoid insecticides and a metabolite 6-chloronicotinic acid in human whole blood. The types and amounts of extraction solvent, salting-out agent, and adsorbent in the QuEChERS method were optimized by comparing the absolute recoveries of 11 analytes. The separation was performed on an Agilent EC18 column with the gradient elution with 0.1% formic acid in water and acetonitrile as the mobile phase. The quantification was achieved by Q Exactive orbitrap high-resolution mass spectrometry under parallel reaction monitoring scan mode. The 11 analytes showed good linearity with R 2 ≥ 0.9950, LODs ranging from 0.01 μg/L to 0.30 μg/L, and LOQs from 0.05 μg/L to 1.00 μg/L. The recoveries ranged from 78.3% to 119.9% at low, medium, and high spiked concentrations of blank blood, with matrix effects ranging from 80.9% to 117.8%, inter-day RSDs from 0.7% to 6.7%, and intra-day RSDs from 2.7% to 9.8%. The method was furthermore applied to a real case of neonicotinoid insecticide poisoning to demonstrate its feasibility. The proposed method is suitable for the rapid screening of neonicotinoid insecticides in poisoned human blood in the field of forensic science, as well as monitoring of neonicotinoid insecticide residues in humans in the field of environmental safety, compensating for a lack of studies on neonicotinoid insecticide determination in biological samples.
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JOURNAL OF ETHNOPHARMACOLOGY
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2023
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IF 5.4
Ruyi Chen,Fenfen Li,Kai Zhou,Mengyu Xing,Xiaoxi Zhang,Xinyu Zhao,Chenxi Wu,Ziwei Han,Yixuan Zhou,Li Yan,Daozong Xia
Ethnopharmacological relevance Modified sanmiao pills (MSMP), a traditional Chinese medicine (TCM) formula, is consisted of rhizome of Smilax glabra Roxb., Cortexes of Phellodendron chinensis Schneid., rhizome of Atractylodes chinensis (DC.) Koidz., and roots of Cyathula officinalis Kuan. in a ratio of 3:3:2:1. This formula has been broadly applied to treat gouty arthritis (GA) in China. Aims of the study To elaborate the pharmacodynamic material basis and pharmacological mechanism of MSMP against GA. Materials and methods UPLC-Xevo G2-XS QTOF combined with UNIFI platform was applied to qualitatively assess the chemical compounds of MSMP. Network pharmacology and molecular docking were used to identify the active compounds, core targets and key pathways of MSMP against GA. The GA mice model was established by MSU suspension injecting into ankle joint. The swelling index of ankle joint, expressions of inflammatory cytokines, and histopathological changes in mice ankle joints were determined to validate the therapeutic effect of MSMP against GA. The protein expressions of TLRs/MyD88/NF-κB signaling pathway and NLRP3 inflammasome in vivo was detected by Western blotting . Results In total, 34 chemical compounds and 302 potential targets of MSMP were ascertained, of which 28 were overlapping targets pertaining to GA. 143 KEGG enrichment pathway were obtained, of which the NOD-like receptor signaling pathway, Toll-like receptor signaling pathway, and NF-κB signaling pathway were strongly associated with GA. In silico study indicated that the active compounds had excellent binding affinity to core targets. In vivo study confirmed that MSMP observably decreased swelling index and alleviated pathological damage to ankle joints in acute GA mice. Besides, MSMP significantly inhibited the secretion of inflammatory cytokines (IL-1β, IL-6, and TNF-α) induced by MSU, as well as the expression levels of key proteins involved in TLRs/MyD88/NF-κB signaling pathway and NLRP3 inflammasome. Conclusion MSMP possessed a pronounced therapeutic effect on acute GA. Results from network pharmacology and molecular docking showed that obaculactone, oxyberberine, and neoisoastilbin might treat gouty arthritis by down-regulating TLRs/MyD88/NF-κB signaling pathway and NLRP3 inflammasome.
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Drug Design Development and Therapy
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2022
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IF 4.319
Yiting Luo,Jin Wu,Yingchao Liu,Yan Shen,Fangyuan Zhu,Jiaqian Wu,Yuyao Hu
Purpose Shaoyao decoction (SYD) is a traditional Chinese medicine used to treat ulcerative colitis (UC). The exact mechanism of action of SYD in UC treatment is still unclear. Here, we examined the therapeutic effects of SYD in mice with dextran sulfate sodium (DSS)-induced colitis and explored the underlying mechanism. Methods The experimental group was divided into normal control, UC, and SYD treatment groups. The UC model of C57BL/6 mice was induced using 3% (w/v) DSS for 7 days. SYD was orally administered for 7 days. The proximal and distal colonic metabolic profiles were detected using quadrupole-time-of-flight mass spectrometry-based untargeted metabolomics. Results SYD significantly increased weight, reduced disease activity index scores, and ameliorated colon length shortening and pathological damage in mice. In the distal colon, SYD increased the abundance of phosphatidic acid and lysophosphatidylethanolamine and decreased the abundance of lactosylceramide, erythrodiol 3-palmitate, and lysophosphatidylcholine. In the proximal colon, SYD increased the abundance of palmitic acid, cyclonormammein, monoacylglyceride, 13S-hydroxyoctadecadienoic acid, and ceanothine C and decreased the abundance of tetracosahexaenoic acid, phosphatidylserine, and diglyceride. Conclusion Our findings revealed that SYD could alleviate UC by regulating metabolic dysfunction, which provides a reference for further studies on SYD.
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JOURNAL OF ETHNOPHARMACOLOGY
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2022
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IF 5.195
Kun Ren,Ruijie Wang,Shinuo Fang,Shumeng Ren,Huiming Hua,Dongmei Wang,Yingni Pan,Xiaoqiu Liu
Ethnopharmacological relevance As a traditional Chinese medicine , Euodiae Fructus (EF) has been used to treat stomachache, belching, and emesis for more than a thousand years. Ancient records and modern research have shown that EF has mild toxicity, which needs to be processed with licorice juice to reduce its toxicity. Research suggested that the toxicity of EF can be caused by in vivo metabolism , but whether its metabolites are related to hepatotoxicity and whether licorice can affect the metabolism of EF have not been reported, which needed an effective strategy to clarify the correlation between metabolites and toxicity and the attenuation mechanism of licorice processing. Aim of the study The poisonous substances and metabolic pathways were clarified by comparing the mechanism in vivo process of the main alkaloids of EF in normal rats and rats treated with dexamethasone (DXMS), ketoconazole (KTC), and EF processed with licorice (EFP). Materials and methods Rats were given EF and EFP by oral administration, respectively. The EF + DXMS and EF + KTC groups were pretreated with DXMS and KTC, respectively, by i. p. for seven days, and their toxicity differences were compared. The comprehensive strategy based on UPLC-Q-Exactive-MS and Orthogonal Partial Least Squares Discriminant Analysis was developed to compare the types and contents of metabolites and clarify the metabolic pathways of alkaloids among EF, EFP, EF + KTC, and EF + DXMS groups. Results EF + DXMS group significantly increased the hepatotoxicity, whereas the EF + KTC and EFP groups reduced the hepatotoxicity compared with the EF group. One hundred and thirty-five metabolites were detected, and the metabolic pathways of the main alkaloid components related to toxicity were inferred in the plasma, urine, feces, and bile of rats. KTC and licorice similarly inhibited the production of toxic metabolites, changed metabolism in vivo, and produced many new II and a few phases I metabolites, while the contents of toxic metabolites increased in the DXMS group. Conclusion Licorice and KTC could inhibit the production of metabolites of EF related to toxicity, increase the production of other metabolites and promote the excretion of alkaloids, which may be why licorice and KTC can minimize EF toxicity.
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JOURNAL OF ETHNOPHARMACOLOGY
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2023
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IF 5.4
Yudan Mei,Xiaoyu Tong,Yumei Hu,Wenjun Liu,Jiajia Wang,Kaihong Lv,Xu Li,Liang Cao,Zhenzhong Wang,Wei Xiao,Xia Gao
Ethnopharmacological relevance Shen-Wu-Yi-Shen tablets (SWYST), a Chinese patent medicine consisting of 12 herbal medicines, was formulated by a famous TCM nephrologist, Zou Yunxiang. It is clinically used to improve the symptoms of nausea, vomiting, poor appetite, dry mouth and throat, and dry stool in patients with chronic renal failure (CRF) accompanied by qi and yin deficiency, dampness, and turbidity. SWYST can reduce urea nitrogen, blood creatinine, and urinary protein loss, and increase the endogenous creatinine clearance rate. However, little is known about its pharmacokinetics . Aim of study To compare the pharmacokinetics of six bioactive components after oral administration of SWYST in normal and adenine-induced CRF rats. Materials and methods A method based on ultra-performance liquid chromatography coupled with a triple-stage quadrupole mass spectrometer (UPLC-TSQ-MS/MS) was developed and validated to determine the six bioactive compounds (albiflorin, paeoniflorin , plantagoguanidinic acid, rhein , aloe-emodin, and emodin) in rat plasma. Rat plasma samples were prepared using protein precipitation. Chromatography was performed on an Agilent Eclipse Plus C 18 column (3.0 × 50 mm, 1.8 μm) using gradient elution with a mobile phase composed of acetonitrile and water containing 0.1% (v/v) formic acid, while detection was achieved by electrospray ionization MS under the multiple selective reaction monitoring modes. After SWYST administration, rat plasma was collected at different time points, and the pharmacokinetic parameters of six analytes were calculated and analyzed based on the measured plasma concentrations. Results The UPLC-TSQ-MS/MS method was fully validated for its satisfactory linearity ( r ≥ 0.9913), good precisions (RSD <11.5%), and accuracy (RE: -13.4∼13.1%), as well as acceptable limits in the extraction recoveries, matrix effects, and stability (RSD <15%). In normal rats, the six analytes were rapidly absorbed (T max ≤ 2 h), and approximately 80% of their total exposure was eliminated within 10 h. Moreover, in normal rats, the AUC 0-t and C max of albiflorin , plantagoguanidinic acid, and rhein exhibited linear pharmacokinetics within the dose ranges, while that of paeoniflorin is non-linear. However, in CRF rats, the six analytes exhibited reduced elimination and significantly different AUC or C max values. These changes may reflect a decreased renal clearance rate or inhibition of drug-metabolizing enzymes and transporters in the liver and gastrointestinal tract caused by CRF. Conclusions A sensitive UPLC-TSQ-MS/MS method was validated and used to investigate the pharmacokinetics of SWYST in normal and CRF rats. This is the first study to investigate the pharmacokinetics of SWYST, and our findings elucidate the causes of their different pharmacokinetic behaviors in CRF rats. Furthermore, the results provide useful information to guide further research on the pharmacokinetic-pharmacodynamic correlation and clinical application of SWYST.
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高影响因子
MOLECULES
·
2022
·Vol. 27
·期 12
·3767
·
IF 4.927
Yan Wang,Yongqiang Li,Bi Chen,Xianfeng Deng,Qin Luo,Xingru Zao
Bamboo is a widely distributed graminaceous plant in China and is a potential source of bioactive substances. Incidentally, bamboo’s fruit is rich in phytochemicals such as polyphenols and flavonoids, which are significant to human health. In this study, we identified the phenolic compounds of the fruit and investigated the antioxidant activities ofCephalostachyum fuchsianumGamble (CFG) fruit polyphenols with in vitro and in vivo tests for the first time. UPLC–Q–TOF–MS/MS analysis results showed that the fruit contained 43 phenolic compounds, including 7 hydroxybenzoic acids, 12 flavonoids, 7 coumarins, 10 hydroxycinnamic acids, 1 terpenoid, and 5 lignans. The TPC of SP extracts was higher than that of IBPs extracts in FP and FF. The SP extracts in FP showed better antioxidant activities in vitro compared to those in FF. In addition, polyphenols from CFG fruits protected against H2O2-induced oxidative damage in HepG2 cells, and the protective effect of polyphenols in FP was superior to that in FF. The analysis results showed that CFG fruit has great potential in exploiting natural chemical substances, which can provide valuable pieces of information for the further development and utilization of CFG.Keywords:Cephalostachyum fuchsianumGamble;polyphenol;UPLC–Q–TOF–MS/MS;HepG2 cells;antioxidant activity
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危险品化学品经营许可证（带存储）