Journal of pharmaceutical and biomedical analysis最新文献_第5页

Identification of metabolites from the Himalayan herbal medicine Meconopsis integrifolia total flavonoids fraction in rats using UPLC-Q-exactive orbitrap-MS analysis 用uplc - q -高通量轨道谱-质谱法鉴定喜马拉雅草药绿绒蒿总黄酮大鼠代谢产物

IF 3.1 3区医学 Q2 CHEMISTRY, ANALYTICAL

Journal of pharmaceutical and biomedical analysis

Pub Date : 2026-01-12 DOI: 10.1016/j.jpba.2026.117357

Enhui Ji , Yuan Liu , Yifan Tian , Limin Li , Pei Qun , Zhengming Yang , Chaoqin Ren , Yanfei Huang , Yongcang Zhang

Meconopsis integrifolia total flavonoids (MITF) have been identified as the hepatoprotective fraction of M. integrifolia, with its main components being flavonoid glycosides, along with lower levels of phenolic acids and alkaloids. Since flavonoid glycosides are poorly absorbed in vivo, metabolism serves as a crucial pathway for their biotransformation. However, the metabolism and material basis of pharmacological effects of MITF in vivo remain unknown. In this study, ultra-performance liquid chromatography coupled with triple quadrupole mass spectrometry was used to investigate the metabolic profiles of MITF. A total of 61 absorbed prototype compounds were identified, including 54 in feces (43 flavonoids, 8 phenolic acids, and 3 alkaloids), 8 in urine (2 flavonoids, 3 phenolic acids, 3 alkaloids), and 6 in plasma (2 flavonoids, 4 phenolic acids). Furthermore, 113 metabolites were characterized, including 64 in feces (38 flavonoids, 11 phenolic acids, 15 alkaloids), 46 in urine (17 flavonoids, 16 phenolic acids, 13 alkaloids), and 14 in plasma (5 flavonoids, 9 phenolic acids). The major metabolic pathways were dehydroxylation, hydroxylation, reduction, dehydrogenation, hydration, dehydration, methylation, sulfation, and glucuronidation. The results indicated that the biotransformation and absorption of flavonoids in vivo were limited. In contrast, phenolic acids and alkaloids were extensively absorbed. This research provides crucial insights into the metabolic fate of MITF in rats, thereby clarifying the pharmacologically active substances derived from M. integrifolia.

Data availability

The data that support the findings of this study are available on request from the corresponding author. The data are not publicly available due to privacy or ethical restrictions.

综合Meconopsis integrifolia total flavonoids （MITF）是综合Meconopsis integrifolia的保肝成分，其主要成分为黄酮类苷，酚酸和生物碱含量较低。由于黄酮类苷在体内吸收较差，代谢是其生物转化的重要途径。然而，MITF在体内的代谢和药理作用的物质基础尚不清楚。本研究采用超高效液相色谱联用三重四极杆质谱法研究了MITF的代谢谱。共鉴定出61种吸收原型化合物，其中粪便54种（43种黄酮类化合物、8种酚酸类化合物和3种生物碱）、尿液8种（2种黄酮类化合物、3种酚酸类化合物、3种生物碱）和血浆6种（2种黄酮类化合物、4种酚酸类化合物）。共鉴定出113种代谢物，其中粪便64种（38种黄酮类化合物，11种酚酸，15种生物碱），尿液46种（17种黄酮类化合物，16种酚酸，13种生物碱），血浆14种（5种黄酮类化合物，9种酚酸）。主要代谢途径为去羟基化、羟基化、还原、脱氢、水化、脱水、甲基化、磺化和葡萄糖醛酸化。结果表明，黄酮类化合物在体内的生物转化和吸收是有限的。相反，酚酸和生物碱被广泛吸收。本研究为了解MITF在大鼠体内的代谢命运提供了重要的见解，从而阐明了来自整合芽孢杆菌的药理活性物质。数据可获得性支持本研究结果的数据可根据通讯作者的要求提供。由于隐私或道德限制，这些数据不会公开。

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引用次数: 0

Simultaneous determination of three phosphatidylethanol homologues, 12 drugs and metabolites in whole blood by LC–MS/MS LC-MS/MS同时测定全血中3种磷脂酰乙醇同系物、12种药物及其代谢物。

IF 3.1 3区医学 Q2 CHEMISTRY, ANALYTICAL

Journal of pharmaceutical and biomedical analysis

Pub Date : 2026-01-09 DOI: 10.1016/j.jpba.2026.117337

Marisa H. Maria , Nuno R. Neng , Thomas Berg

The use of alcohol, legal and illicit substances poses great negative consequences on health and economy worldwide. LC-MS/MS allow simultaneous determination of multiple compounds in biological matrices. The aim of this study was to develop a LC-MS/MS method for the determination of the alcohol biomarker phosphatidylethanol (PEth) – including three homologues (PEth 16:0/18:1, PEth 16:0/18:2, PEth 18:0/18:1) - cocaine and three metabolites, and 8 other drugs in whole blood. Whole blood in K2EDTA tubes was prepared by liquid-liquid extraction using heptane/ethyl acetate/2-propanol (16:64:20, v:v:v). Chromatographic separation was achieved on an Acquity BEH C₁₈ column (50 × 2.1 mm I.D., 1.7 µm particles). Mobile phase was 0.025 % ammonia, pH 10.7 (Solvent A) and methanol (Solvent B). The method was fully validated with isotope-labelled internal standards for 10 compounds. Inter-assay precision and accuracy were within ± 16 % for all analytes at five to seven tested concentrations. Recovery was within 42–79 % for 14 compounds and 11 % for benzoylecgonine. Matrix effects were within ± 25 % for most analytes. Internal standards compensated for matrix effects for compounds that had their own internal standards. A robust, precise, and accurate LC-MS/MS method for the determinations of three PEth homologues and 12 drugs and metabolites was, developed and validated. The method is valuable, especially for detecting polydrug use and alcohol consumption. To the best of our knowledge, this is the first LC-MS/MS method for the simultaneous determination of three PEth homologues and different drugs and metabolites.

酒精、合法和非法物质的使用对全世界的健康和经济造成了严重的负面影响。LC-MS/MS允许同时测定生物基质中的多种化合物。本研究的目的是建立一种LC-MS/MS测定全血中乙醇生物标志物磷脂酰乙醇（PEth）的方法，包括3种同系物（PEth 16:0/18:1、PEth 16:0/18:2、PEth 18:0/18:1）、可卡因和3种代谢物以及其他8种药物。采用庚烷/乙酸乙酯/2-丙醇（16:64:20,v:v:v）液-液萃取法制备K2EDTA管全血。采用Acquity BEH C18色谱柱（50 × 2.1 mm id， 1.7 µm颗粒）进行色谱分离。流动相为0.025 %氨气，pH为10.7（溶剂A），甲醇（溶剂B）。用同位素标记内标对10种化合物进行了验证。在5至7个测试浓度下，所有分析物的测定间精密度和准确度均在±16 %。14个化合物的回收率在42 ~ 79 %，苯甲酰茶碱的回收率为11 %。大多数分析物的基质效应在±25 %以内。对于有自己内标的化合物，内标可以补偿基质效应。建立了一种可靠、精确、准确的LC-MS/MS方法，用于测定三种PEth同源物和12种药物和代谢物。该方法具有一定的应用价值，尤其适用于多种药物的使用和酒精的检测。据我们所知，这是第一个同时测定三种PEth同源物和不同药物及其代谢物的LC-MS/MS方法。

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引用次数: 0

A standard-free strategy for the differentiation of isomers and deep profiling of chemicalome in Chinese medicinal formulas 中药配方中异构体鉴别和化学组深度分析的无标准策略

IF 3.1 3区医学 Q2 CHEMISTRY, ANALYTICAL

Journal of pharmaceutical and biomedical analysis

Pub Date : 2026-01-09 DOI: 10.1016/j.jpba.2026.117349

Ying-Shan Li , Xing-Ting Dong , Gui-Zhong Xin , Li-Fang Liu , Zi-Qi Shi

The precise differentiation of isomers is crucial for comprehensive mass spectrometry-based analysis of complex Chinese medicinal formulas (CMFs). To address this challenge, a standard-free strategy was proposed by integrating chromatographic behavior, mass spectrometric behavior, and quantum chemical calculations. Firstly, structural isomers and certain stereoisomers were differentiated based on characteristic fragment ions and calculated partition coefficient (clogP). For remaining indistinguishable isomers, fragment ions with significant intensity differences were identified, and 3D molecular structures of the precursor ions, product ions, and neutral loss fragments were constructed. The bond dissociation enthalpies (BDE) for critical fragmentation pathways were computed using density functional theory (DFT) and correlated with relative fragment ion abundances to achieve differentiation, following the principle that higher cleavage energies correspond to reduced fragmentation efficiency and lower product ion intensities. The methodology was validated using limited standards and the optimal collision energy (OCE) fitting. Using Qiangli Pipa syrup as a case, this integrated approach enabled the identification of 203 compounds, including 40 isomer groups comprising 27 structural isomers and 13 stereoisomers. This strategy overcomes the limitations of conventional methods that are typically restricted to specific structural classes, demonstrating robust capability for systematic isomer differentiation in CMFs.

同分异构体的精确鉴别是复杂中药复方综合质谱分析的关键。为了解决这一挑战，通过整合色谱行为、质谱行为和量子化学计算，提出了一种无标准策略。首先，根据特征碎片离子和计算的分配系数（clogP）区分结构异构体和某些立体异构体；对于其余难以区分的异构体，鉴定出强度差异显著的片段离子，构建前体离子、产物离子和中性损失片段的三维分子结构。利用密度泛函理论（DFT）计算了关键断裂途径的键解离焓（BDE），并与相对碎片离子丰度相关联，从而实现了区分，遵循更高的裂解能对应更低的断裂效率和更低的产物离子强度的原则。采用有限标准和最优碰撞能量拟合对方法进行了验证。以强力琵琶糖浆为例，该方法鉴定了203个化合物，包括40个异构体基团，27个结构异构体和13个立体异构体。该策略克服了传统方法通常局限于特定结构类的局限性，展示了CMFs系统异构体分化的强大能力。

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引用次数: 0

Three-dimensional high-performance liquid chromatographic determination of serine, threonine and allothreonine enantiomers in the d-amino acid oxidase deficient mice and rats 三维高效液相色谱法测定d-氨基酸氧化酶缺陷小鼠和大鼠体内丝氨酸、苏氨酸和异苏氨酸对映体。

IF 3.1 3区医学 Q2 CHEMISTRY, ANALYTICAL

Journal of pharmaceutical and biomedical analysis

Pub Date : 2026-01-08 DOI: 10.1016/j.jpba.2026.117348

Mai Oyaide , Takeyuki Akita , Chiharu Ishii , Yukiko Shimizu , Masashi Mita , Ryuichi Konno , Tadashi Okamura , Kenji Hamase

The amounts of the serine (Ser), threonine (Thr) and allothreonine (aThr) enantiomers were determined in tissues (cerebrum, cerebellum, pancreas, liver and kidney) and physiological fluids (plasma and urine) of rats and mice with deficiency of d-amino acid oxidase (DAO). DAO is an enzyme metabolizing d-amino acids in mammals and has been implicated in the pathophysiology of several diseases via the alteration of d-amino acids. To determine trace levels of the amino acid enantiomers, a three-dimensional (3D) HPLC system composed of reversed-phase, anion-exchange and chiral separations was designed and utilized. Prior to the 3D-HPLC analysis, the analytes were derivatized with 4-fluoro-7-nitro-2,1,3-benzoxadiazole to enhance the fluorescence detection sensitivity. By using the 3D-HPLC system, the tissues and physiological fluids of F344-Dao^ldao rats and B6DAO^-/- mice (animals with the DAO deficiency) were analyzed. In both species, d-Ser levels were elevated in the absence of DAO activity except for the cerebrum. The amounts of d-Thr and d-aThr were increased in the cerebellum and kidney with the DAO deficiency while their amounts were almost the same in the other tissues and physiological fluids. These results indicated that the intrinsic d-Ser analogues were metabolized by DAO in mammals and further studies to clarify its physiological significance are expected.

测定了d-氨基酸氧化酶（DAO）缺乏大鼠和小鼠的组织（大脑、小脑、胰腺、肝脏和肾脏）和生理液体（血浆和尿液）中丝氨酸（Ser）、苏氨酸（Thr）和异素苏氨酸（aThr）对映体的含量。DAO是一种在哺乳动物体内代谢d-氨基酸的酶，并通过改变d-氨基酸参与多种疾病的病理生理。为了测定氨基酸对映体的痕量水平，设计并利用了由反相、阴离子交换和手性分离组成的三维高效液相色谱系统。在进行3D-HPLC分析之前，将分析物与4-氟-7-硝基-2,1,3-苯并恶二唑进行衍生化，以提高荧光检测灵敏度。采用3D-HPLC系统对f344 - DAO大鼠和B6DAO-/-小鼠（DAO缺乏症动物）的组织和生理体液进行分析。在这两个物种中，除大脑外，在没有DAO活性的情况下，d-Ser水平升高。d-Thr和d-aThr在DAO缺乏症患者的小脑和肾脏中含量升高，而在其他组织和生理体液中含量几乎相同。这些结果表明，内在的d-丝氨酸类似物在哺乳动物中被DAO代谢，需要进一步的研究来阐明其生理意义。

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引用次数: 0

Ease of analysis through unification: One gas chromatographic method for the chemical profiling of essential oils 统一易于分析：一种用于精油化学分析的气相色谱方法

IF 3.1 3区医学 Q2 CHEMISTRY, ANALYTICAL

Journal of pharmaceutical and biomedical analysis

Pub Date : 2026-01-08 DOI: 10.1016/j.jpba.2026.117350

Dominik Kresnik, Bryan Bajor, Christian Steuer

The rising interest in essential oils (EOs) for their therapeutic, antibacterial, and antifungal properties has led to an increasing demand for high-quality products in both medicinal and industrial sectors. To meet these stringent quality requirements, robust, precise, and efficient analytical methods are essential. Gas chromatography (GC) remains the gold standard for EO analysis due to its sensitivity and resolution. Although numerous methods are available –primarily targeting similar analytes in varying combinations standardization remains a challenge, with protocols differing across ISO guidelines and international pharmacopoeias. In this study, Design of Experiments (DoE) was employed to optimize and harmonize existing GC methods, focusing on sample preparation and chromatographic parameters. A polar GC column (60 m length, 0.25 mm inner diameter, 0.25 µm film thickness) was selected for its ability to effectively separate 87 terpenes, sesquiterpenes, and related compounds commonly found in EOs. The optimized temperature gradient enabled complete separation within a 75-minute runtime, outperforming or matching existing methods in terms of resolution and reproducibility. Streamlined sample preparation protocols led to reduced solvent consumption and minimized sample requirements across all tested EOs. As a proof of concept, the final method was applied to 12 different essential oils, demonstrating comparable analytical performance and confirming its broad applicability and efficiency.

由于精油具有治疗、抗菌和抗真菌的特性，人们对精油的兴趣日益浓厚，这导致医药和工业部门对高质量产品的需求不断增加。为了满足这些严格的质量要求，稳健、精确和高效的分析方法是必不可少的。气相色谱法（GC）因其灵敏度和分辨率而成为EO分析的金标准。尽管有许多方法可用，但主要针对不同组合的类似分析物，标准化仍然是一个挑战，ISO指南和国际药典的协议不同。本研究采用实验设计（Design of Experiments, DoE）对现有的气相色谱方法进行优化和协调，重点关注样品制备和色谱参数。极性气相色谱柱（60 m长，0.25 mm内径，0.25 µm膜厚）能够有效分离EOs中常见的87种萜类、倍半萜类及相关化合物。优化后的温度梯度可以在75分钟内完成分离，在分辨率和重现性方面优于或匹配现有的方法。简化的样品制备方案减少了溶剂消耗，并将所有测试EOs的样品需求降至最低。作为概念验证，最后的方法被应用于12种不同的精油，展示了可比的分析性能，并证实了其广泛的适用性和效率。

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引用次数: 0

A readily interpretable rule involving multiple forms of pairwise molecule comparisons with applications for clinical make-decision of breast cancer management 一个容易解释的规则，涉及多种形式的两两分子比较与乳腺癌管理的临床决策应用

IF 3.1 3区医学 Q2 CHEMISTRY, ANALYTICAL

Journal of pharmaceutical and biomedical analysis

Pub Date : 2026-01-07 DOI: 10.1016/j.jpba.2026.117347

Xin Huang , Jingyu Chen , Xinyu He

Cells of breast cancer (BC) can metastasize to lymph nodes or other organs and is the high leading cause of female cancer deaths. Efforts to improve the performance of early detection and precise treatment are urgent and important for BC management. In clinical application, compared with highly complex classification functions, precise, simple and biologically interpretable algorithms can strengthen the understanding of disease development and facilitate the personalization of therapeutic strategies. In this study, a novel readily interpretable decision rule involving multiple forms of molecular relationship (RI-MFR) was proposed for cancer clinical management applications. In RI-MFR, linear and nonlinear pairwise molecule comparisons were comprehensively analyzed by a joint probability mass function for the identification of top scoring pairs from high dimensional biomolecular data. Based on the selected few molecule pairs, accurate, readily interpretable decision rules were inferred to provide biological insight as to how classification was performed. RI-MFR can effectively eliminate the influence of sample variability caused by individual differences. RI-MFR was successfully employed to analyze changes in metabolic mechanisms during BC development based on genomics datasets and metabolic alterations before and after BC therapy using our metabolomic profiling. The experimental results indicated that genes and metabolites involving in the glycosphingolipid metabolism may be the crucial factors associated with BC development and contribute to the enhanced effectiveness of BC treatment. Compared with other algorithms, RI-MFR had the significantly better classification results with p-values < 0.05, which suggested it is a more useful tool to identify important bioinformation for clinical BC management.

乳腺癌细胞可以转移到淋巴结或其他器官，是女性癌症死亡的主要原因。努力提高早期发现和精确治疗的表现对BC的管理是迫切和重要的。在临床应用中，与高度复杂的分类功能相比，精确、简单且具有生物可解释性的算法可以加强对疾病发展的理解，促进治疗策略的个性化。在这项研究中，提出了一种新的易于解释的决策规则，涉及多种形式的分子关系（RI-MFR），用于癌症临床管理。在RI-MFR中，通过联合概率质量函数综合分析线性和非线性成对分子比较，从高维生物分子数据中识别得分最高的对。基于所选择的少数分子对，推断出准确，易于解释的决策规则，以提供关于如何进行分类的生物学见解。RI-MFR可以有效消除个体差异带来的样本变异性的影响。利用我们的代谢组学分析，RI-MFR成功地分析了BC发展过程中代谢机制的变化，基于基因组学数据集和BC治疗前后的代谢变化。实验结果表明，参与鞘糖脂代谢的基因和代谢物可能是与BC发展相关的关键因素，并有助于提高BC治疗的有效性。与其他算法相比，RI-MFR的分类结果明显更好，p值为<； 0.05，这表明RI-MFR是一种更有用的识别临床BC管理重要生物信息的工具。

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引用次数: 0

Pathophysiological impacts of particulate matter exposure on respiratory health and emerging biomarkers for early detection 颗粒物暴露对呼吸健康的病理生理影响和早期检测的新兴生物标志物

IF 3.1 3区医学 Q2 CHEMISTRY, ANALYTICAL

Journal of pharmaceutical and biomedical analysis

Pub Date : 2026-01-06 DOI: 10.1016/j.jpba.2026.117339

Yen-Yi Lee , Guo-Ping Chang-Chien , Bo-Wun Huang , Balasubramanian Sriram , Sea-Fue Wang , Sakthivel Kogularasu , Meng-Chih Lin

Particulate matter (PM) is a significant and preventable environmental health hazard, closely associated with the initiation, progression, and exacerbation of respiratory diseases. The pathological effects of PM inhalation arise from the combined influence of its physicochemical properties and individual susceptibilities, triggering oxidative stress, inflammatory cascades, epithelial barrier disruption, and structural remodeling of lung tissue. This review synthesizes current knowledge on the compositional diversity and emission sources of PM, the underlying biological mechanisms of respiratory toxicity, and the emerging role of molecular biomarkers in early disease detection. Key biomarkers include inflammatory mediators such as IL-6 and TNF-α, oxidative stress indicators like 8-OHdG and MDA, epithelial injury markers including SP-D and CC16, and epigenetic regulators such as miRNA signatures and DNA methylation patterns. These biomarkers hold promise for identifying subclinical alterations in pulmonary function, enabling earlier intervention before irreversible damage occurs. However, progress is hindered by challenges in assay standardization, matrix-specific validation, and inter-individual variability. Advancing biomarker-based surveillance will require coordinated, multidisciplinary efforts integrating molecular biology, environmental toxicology, bioinformatics, and sensor technology. The integration of high-resolution biomarker science into environmental health frameworks offers transformative potential for predictive, preventive, and personalized strategies to mitigate the global burden of PM-related respiratory disease.

颗粒物（PM）是一种重大且可预防的环境健康危害，与呼吸系统疾病的发生、发展和恶化密切相关。PM吸入的病理效应是其理化性质和个体易感性的综合影响，引发氧化应激、炎症级联、上皮屏障破坏和肺组织结构重塑。本文综述了PM的组成多样性和排放源，呼吸毒性的潜在生物学机制以及分子生物标志物在早期疾病检测中的新作用。关键的生物标志物包括炎症介质如IL-6和TNF-α，氧化应激指标如8-OHdG和MDA，上皮损伤标志物如SP-D和CC16，以及表观遗传调节剂如miRNA特征和DNA甲基化模式。这些生物标志物有望识别肺功能的亚临床改变，从而在不可逆损伤发生之前进行早期干预。然而，在分析标准化、基质特异性验证和个体间可变性方面的挑战阻碍了进展。推进基于生物标志物的监测将需要协调、多学科的努力，整合分子生物学、环境毒理学、生物信息学和传感器技术。高分辨率生物标志物科学与环境卫生框架的整合为预测、预防和个性化策略提供了变革性潜力，以减轻pm相关呼吸系统疾病的全球负担。

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引用次数: 0

Revelation of metabolic pathways and potential targets associated with latent and active pulmonary tuberculosis via transcriptome and metabonomics analysis 通过转录组学和代谢组学分析揭示与潜伏性和活动性肺结核相关的代谢途径和潜在靶点

IF 3.1 3区医学 Q2 CHEMISTRY, ANALYTICAL

Journal of pharmaceutical and biomedical analysis

Pub Date : 2026-01-06 DOI: 10.1016/j.jpba.2026.117340

Yourou Zhou , Yiwei Shang , Qikai Luo , Mengjiao Xue , Yan Liu , Yunguang Wang , Juan Jin , Lifang Sun

Tuberculosis (TB) is one of the world's top ten causes of mortality. Current diagnostic methods, primarily based on microbiology and Polymerase Chain Reaction (PCR), still lack the ability to accurately distinguish between latent and active TB, highlighting the urgent need for more precise diagnostic strategies. In recent years, transcriptomics and metabolomics have become increasingly popular in elucidating disease pathophysiology. In this study, we used an integrated multi-omics approach, combining non-targeted metabolomics and transcriptomics to examine blood samples from 39 clinical participants. Our results revealed that Valine, leucine and isoleucine biosynthesis, Linoleic acid metabolism and Purine metabolism were strongly associated with the progression of pulmonary tuberculosis (PTB) infection. Furthermore, we identified glycerophospholipid metabolism as a key pathway involved in PTB, and proposed ABCC6, ABCG1, and PLA2G4A as potential biomarkers for discriminating between active PTB and latent TB infection (LTBI).

结核病是世界十大死亡原因之一。目前主要基于微生物学和聚合酶链反应（PCR）的诊断方法仍然缺乏准确区分潜伏性结核病和活动性结核病的能力，因此迫切需要更精确的诊断策略。近年来，转录组学和代谢组学在阐明疾病病理生理方面越来越受欢迎。在这项研究中，我们使用综合多组学方法，结合非靶向代谢组学和转录组学来检查来自39名临床参与者的血液样本。结果表明，缬氨酸、亮氨酸和异亮氨酸的生物合成、亚油酸代谢和嘌呤代谢与肺结核（PTB）感染的进展密切相关。此外，我们确定甘油磷脂代谢是参与PTB的关键途径，并提出ABCC6， ABCG1和PLA2G4A作为区分活动性PTB和潜伏性TB感染（LTBI）的潜在生物标志物。

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引用次数: 0

An online rapid screening HPLC system establishing and applying discovered a new type of natural chemical ligand of the BRD4-BD1 from Hedyotis diffusa 建立并应用的在线快速筛选高效液相色谱系统发现了白花蛇舌草BRD4-BD1的一种新型天然化学配体

IF 3.1 3区医学 Q2 CHEMISTRY, ANALYTICAL

Journal of pharmaceutical and biomedical analysis

Pub Date : 2026-01-05 DOI: 10.1016/j.jpba.2026.117336

Lina Wang, Hong Wang, Shizhong Chen

Herein, we report an online high performance liquid chromatography (HPLC) for screening of the bromodomain-containing protein 4-first bromodomain (BRD4-BD1) ligands, leading to screen a new type of natural chemical ligand of the BRD4-BD1 from Hedyotis diffusa. The system was first established, validated, and then applied for rapid screening the ligands of BRD4-BD1 from Hedyotis diffusa. It was investigated using the positive ligand JQ1 in five aspects including the suitability, the specificity, the reproductivity, the limit of detection (LOD), and the saturability of this system. When it was been applied to screen BRD4-BD1 ligands from Hedyotis diffusa, one candidate ligand 1 was fished out. Then the ligand 1 was isolated and identified. And their interaction between the screened ligand 1 and the BRD4-BD1 was assay on the online system again and followed verified by the surface plasmon resonance (SPR) technique. The molecular docking was performed to the binding mode of ligand 1 with BRD4-BD1. The ligand 1 was found as a new type of natural ligand for BRD4-BD1 protein. In a conclusion, we have systemically demonstrated the feasibility of the online HPLC system screening method applying to screen the chemical ligand of the BRD4-BD1 in complex substance systems. Besides, the ligand 1 provided a potential new type of scaffold for chemical modification for BRD4-BD1 inhibitors in future.

本文报道了利用高效液相色谱（HPLC）在线筛选含溴结构域蛋白4-第一溴结构域（BRD4-BD1）配体的方法，从白花蛇形草中筛选出一种新型的天然化学配体BRD4-BD1。首先建立并验证了该系统，然后将其应用于白花蛇舌草BRD4-BD1配体的快速筛选。采用正配体JQ1对该体系的适宜性、特异性、可重复性、检出限（LOD）和饱和性等5个方面进行了考察。应用该方法筛选白花蛇舌草BRD4-BD1配体时，筛选出1个候选配体1。然后分离鉴定配体1。筛选到的配体1与BRD4-BD1的相互作用在在线系统上再次测定，随后用表面等离子体共振（SPR）技术进行验证。对配体1与BRD4-BD1的结合方式进行分子对接。配体1是BRD4-BD1蛋白的一种新型天然配体。综上所述，我们系统地论证了在线HPLC系统筛选方法用于复杂物质体系中BRD4-BD1化学配体筛选的可行性。此外，配体1为BRD4-BD1抑制剂的化学修饰提供了一种潜在的新型支架。

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引用次数: 0

Pharmacokinetic investigation on eight primary active constituents of Weifuchun capsules in healthy and chronic atrophic gastritis model rats 胃复春胶囊八种主要活性成分在健康和慢性萎缩性胃炎模型大鼠体内的药动学研究。

IF 3.1 3区医学 Q2 CHEMISTRY, ANALYTICAL

Journal of pharmaceutical and biomedical analysis

Pub Date : 2026-01-05 DOI: 10.1016/j.jpba.2026.117335

Wentao Shao , Xinxin Zhao , Qiuya Zhou , Lvli Ma , Wei Zhang , Yi Tao

Weifuchun capsule (WC) is clinically employed in treating chronic atrophic gastritis (CAG), yet differences in its pharmacokinetic profile between normal and chronic atrophic gastritis model rats remain insufficiently characterized. In this study, a reliable and precise ultra-high performance liquid chromatography–tandem mass spectrometry method was developed and validated for the simultaneous quantification of eight major active constituents including p‑coumaric acid, ginsenoside Rg1, kaempferol, luteolin, hesperetin, apigenin, naringenin, and tangeretin in rat plasma. This method was subsequently applied to investigate the pharmacokinetics of Weifuchun capsule. A chronic atrophic gastritis model was established using a modified chemical stimulation method. Plasma samples were pretreated via protein precipitation with chloramphenicol as the internal standard and then analyzed. The intra- and inter-day precision for all eight analytes was below 6.32 %, with accuracies within ±5.19 %. Extraction recoveries ranged from 89.15 % to 112.50 %, and matrix effects were between 95.69 % and 104.83 %. All analytes demonstrated satisfactory stability under various storage conditions. The validated method was successfully applied to a comparative pharmacokinetic study. Compared with the normal group, the chronic atrophic gastritis model group exhibited significantly increased C_max and AUC_0→t values for ginsenoside Rg1, hesperetin, and naringenin (p < 0.05), along with significantly elevated C_max for kaempferol and apigenin (p < 0.05). Additionally, t_1/2 was significantly shortened for ginsenoside Rg1 and p-coumaric acid. These findings suggest enhanced absorption and accelerated elimination of certain bioactive components of Weifuchun capsules under chronic atrophic gastritis pathological conditions. The altered pharmacokinetic behavior of multiple active compounds of Weifuchun capsules in chronic atrophic gastritis model rats provides important insights into the pharmacological mechanisms of Weifuchun capsules in the treatment of chronic atrophic gastritis.

胃复春胶囊（WC）在临床上用于治疗慢性萎缩性胃炎（CAG），但其在正常大鼠和慢性萎缩性胃炎模型大鼠之间的药代动力学差异尚不清楚。本研究建立了一种可靠、精确的超高效液相色谱-串联质谱法，用于同时定量大鼠血浆中对香豆酸、人参皂苷Rg1、山奈酚、木犀草素、橙皮素、芹菜素、柚皮素和橙皮素8种主要有效成分。采用该方法对胃复春胶囊的药动学进行了研究。采用改良的化学刺激法建立慢性萎缩性胃炎模型。血浆样品以氯霉素为内标，用蛋白质沉淀法预处理后进行分析。8种分析物的日内、日间精密度均低于6.32 %，准确度在±5.19 %以内。提取回收率为89.15 % ~ 112.50 %，基质效应为95.69 % ~ 104.83 %。所有分析物在各种储存条件下均表现出令人满意的稳定性。该方法已成功应用于比较药代动力学研究。与正常组比较，慢性萎缩性胃炎模型组人参皂苷Rg1、橙皮素和柚皮素的Cmax和AUC0→t值显著升高(p 山奈酚和芹菜素的max （p 1/2）显著缩短，对香豆酸和人参皂苷Rg1的Cmax和AUC0→t值显著升高；这些结果提示，慢性萎缩性胃炎病理条件下，胃复春胶囊的某些生物活性成分吸收增强，消除加速。胃复春胶囊多种活性成分在慢性萎缩性胃炎模型大鼠体内药动学行为的改变，为胃复春胶囊治疗慢性萎缩性胃炎的药理机制提供了重要的认识。

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