Natural Pharmaceutical Component Analysis

A special issue of Pharmaceuticals (ISSN 1424-8247). This special issue belongs to the section "Natural Products".

Deadline for manuscript submissions: closed (25 August 2025) | Viewed by 2033

Special Issue Editor


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Guest Editor
1. School of Pharmacy, Second Military Medical University, Shanghai 200433, China
2. Shanghai Key Laboratory for Pharmaceutical Metabolite Research, School of Pharmacy, Second Military Medical University, Shanghai, China
Interests: similarity evaluation (SA); principal components analysis (PCA); hierarchical clustering analysis (HCA); fingerprint; quality evaluation; gut–liver axis; gut–brain axis; metabolism
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Special Issue Information

Dear Colleagues,

Chemical component analysis is a fundamental challenge in the study of natural pharmaceuticals, involving the qualitative and quantitative identification of complex constituents. In order to more effectively and comprehensively analyze the complex constituents of natural pharmaceutical products and provide support on a clinical pharmacological basis, existing analytical methods still have room for further optimization and improvement in areas such as instrumentation technology, sample preparation, data processing, and activity-related quality marker research. With the advent of novel data acquisition methods, the analysis of natural pharmaceutical components has entered a new era, presenting both new opportunities and challenges. Innovative sample preparation techniques and artificial intelligence-based data processing strategies have greatly enhanced the sensitivity and accuracy of identifying and characterizing chemical constituents in natural pharmaceuticals. Furthermore, the integration of online activity analysis facilitates the simultaneous screening of components and bioactivity, enabling a more direct connection between chemical composition and therapeutic efficacy. This approach not only advances quality assurance practices but also offers insights into the dynamic interactions among constituents and their potential mechanisms of action.

Indeed, the systematic analysis of natural pharmaceutical components is critical for understanding their pharmacological properties and ensuring their safety and efficacy. By combining novel instrumental technologies, improved pretreatment methods, and activity-guided approaches, this field has seen significant progress in linking chemical composition with bioactivity. These innovations are driving advancements in quality control and clinical applications, fostering the modernization of natural pharmaceuticals and contributing to their global recognition as evidence-based therapeutic systems. This Special Issue aims to showcase these cutting-edge techniques, highlighting their role in enhancing the precision and comprehensiveness of natural pharmaceutical component analysis.

Prof. Dr. Tingting Zhou
Guest Editor

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Keywords

  • natural pharmaceutical component analysis
  • data acquisition technologies
  • pretreatment methods
  • data processing
  • online activity analysis

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Published Papers (3 papers)

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Research

24 pages, 2218 KB  
Article
An Efficacy- and In Vivo Exposure-Oriented Integrated Study to Investigate the Effective Components of Qishen Granule
by Yueting Li, Tengteng Wang, Chao Cheng, Yingying Huo, Ying Tan, Yifan Xu, Jiale Gao, Jie Liu and Hongbin Xiao
Pharmaceuticals 2025, 18(10), 1584; https://doi.org/10.3390/ph18101584 - 20 Oct 2025
Abstract
Background: Qishen granule (QSG) is a widely prescribed herbal formula for the treatment of chronic heart failure. The mechanisms of action of QSG have been clarified; however, the effective substances remain unclear. This lack of clarity hinders quality control and the consistency [...] Read more.
Background: Qishen granule (QSG) is a widely prescribed herbal formula for the treatment of chronic heart failure. The mechanisms of action of QSG have been clarified; however, the effective substances remain unclear. This lack of clarity hinders quality control and the consistency of the clinical efficacy of QSG. Methods: In the present study, an integrated strategy for an efficacy- and in vivo exposure-oriented study involving metabolite profiling, molecular docking, in vitro bioassays, and in vivo pharmacokinetics was proposed for investigating the potentially effective components of QSG. Results: In total, 101 prototypes/metabolites were preliminarily identified and characterized by UHPLC-Q TOF-MS/MS. Molecular docking of the absorbed constituents with targeted proteins suggested that 49 potential components were highly related to chronic heart failure (CHF). Then, the effectiveness of these potential compounds was verified by the oxygen glucose deprivation/re-oxygenation (OGD/R)-induced H9c2 cell model. As a result, 14 active components were screened, and their median effective concentration (EC50) was calculated and utilized to generate the weight coefficient for the bioeffect of each constituent. By exploring the kinetic parameters of the active compounds in a pharmacokinetic study, the exposure levels of these pharmacologically active compounds were determined by area under the curve (AUC0→∞) calculations. Finally, by calculating the effect–constituent index (ECI) for each compound, five key active components (cryptochlorogenic acid, chlorogenic acid, isochlorogenic acid C, salvianolic acid B, and neochlorogenic acid), which possess both pharmacological activities and higher exposure levels, were revealed to be the key effective substances of QSG. Conclusions: This study is the first to combine pharmacological activities with in vivo exposure for investigating the effective components of QSG. The identification of key active components provides a foundation for improving the quality control of QSG in clinics. The efficacy- and in vivo exposure-oriented integrated method could provide reliable references for other traditional Chinese medicines (TCMs). Full article
(This article belongs to the Special Issue Natural Pharmaceutical Component Analysis)
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15 pages, 412 KB  
Article
Ultra-Performance Liquid Chromatography–Tandem Mass Spectrometry Multiple Reaction Monitoring-Based Multi-Component Analysis of Bangkeehwangkee-Tang: Method Development, Validation, and Application to Quality Evaluation
by Chang-Seob Seo
Pharmaceuticals 2025, 18(10), 1474; https://doi.org/10.3390/ph18101474 - 30 Sep 2025
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Abstract
Background/Objectives: Bangkeehwangkee-tang (BHT) is a traditional herbal formula composed of six medicinal herbs: Sinomenii Caulis et Rhizoma, Astragali Radix, Atractylodis Rhizoma Alba, Zingiberis Rhizoma Recens, Zizyphi Fructus, and Glycyrrhizae Radix et Rhizoma. BHT has been widely used for its immunomodulatory and anti-inflammatory [...] Read more.
Background/Objectives: Bangkeehwangkee-tang (BHT) is a traditional herbal formula composed of six medicinal herbs: Sinomenii Caulis et Rhizoma, Astragali Radix, Atractylodis Rhizoma Alba, Zingiberis Rhizoma Recens, Zizyphi Fructus, and Glycyrrhizae Radix et Rhizoma. BHT has been widely used for its immunomodulatory and anti-inflammatory effects. This study aimed to develop a reliable analytical method for the simultaneous determination of 22 marker compounds to ensure consistent quality control and to ensure consistent efficacy in both clinical and non-clinical studies of BHT. Methods: An ultra-performance liquid chromatography–tandem mass spectrometry (UPLC–MS/MS) method based on multiple reaction monitoring was developed and validated for the simultaneous determination of 22 marker compounds in BHT. The method was evaluated for selectivity, linearity (coefficient of determination, r2), sensitivity (limit of detection (LOD) and limit of quantification (LOQ)), accuracy (recovery), and precision (relative standard deviation (RSD)) in accordance with guidelines. Results: The developed method exhibited excellent selectivity and linearity (r2 ≥ 0.9913) for all target compounds. The LOD and LOQ ranged from 0.09 μg/L to 326.58 μg/L and 0.28 μg/L to 979.75 μg/L, respectively. The recovery ranged from 90.36% to 113.74%, and precision (RSD) was ≤15%, confirming the method’s reliability. The application of the method to various BHT samples revealed substantial variations in the marker compound contents, particularly for sinomenine, magnoflorine, and glycyrrhizin. Conclusions: These findings highlight the necessity for standardized quality control of BHT and demonstrate that the developed UPLC–MS/MS method is a practical and reliable tool for performing quality assessment of traditional herbal formulas. Full article
(This article belongs to the Special Issue Natural Pharmaceutical Component Analysis)
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12 pages, 560 KB  
Article
Development and Validation of an HPLC–PDA Method for Quality Control of Jwagwieum, an Herbal Medicine Prescription: Simultaneous Analysis of Nine Marker Compounds
by Chang-Seob Seo, Jeeyoun Jung and Sarah Shin
Pharmaceuticals 2025, 18(4), 481; https://doi.org/10.3390/ph18040481 - 27 Mar 2025
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Abstract
Background/Objectives: Jwagwieum (or Joa-Gui Em; JGE) consists of six herbal medicines, Rehmannia glutinosa (Gaertn.) DC., Dioscorea japonica Thunb., Lycium chinense Mill., Cornus officinalis Siebold & Zucc., Poria cocos Wolf, and Glycyrrhiza uralensis Fisch., and has been widely used to treat kidney-yin deficiency [...] Read more.
Background/Objectives: Jwagwieum (or Joa-Gui Em; JGE) consists of six herbal medicines, Rehmannia glutinosa (Gaertn.) DC., Dioscorea japonica Thunb., Lycium chinense Mill., Cornus officinalis Siebold & Zucc., Poria cocos Wolf, and Glycyrrhiza uralensis Fisch., and has been widely used to treat kidney-yin deficiency syndrome. In the present study, a high-performance liquid chromatography with photodiode array detector (HPLC–PDA) method for the simultaneous quantification of the nine components, i.e., gallic acid, 5-(hydroxymethyl)furfural, morroniside, loganin, liquiritin apioside, liquiritin, ononin, glycyrrhizin, and allantoin, was developed. Methods: The developed HPLC–PDA assay for quality control of JGE was validated with respect to linearity, limit of detection (LOD), limit of quantification (LOQ), recovery, and precision. Results: In the regression equation of the calibration curve, the coefficient of determination was ≥0.9980, and LOD and LOQ were 0.003–0.071 μg/mL and 0.010–0.216 μg/mL, respectively. Recovery and precision (relative standard deviation) were 96.36–106.95% and <1.20%, respectively. In this analytical method, nine compounds were detected at concentrations of 0.15–3.69 mg/lyophilized gram. Conclusions: The developed and validated analytical method could be used to obtain basic data for the quality control of JGE and related herbal prescriptions. Full article
(This article belongs to the Special Issue Natural Pharmaceutical Component Analysis)
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