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19 pages, 4131 KiB

Open AccessArticle

Molecular Insight into the Binding of Astilbin with Human Serum Albumin and Its Effect on Antioxidant Characteristics of Astilbin

by Xiangyu Han, Jing Sun, Tianmei Niu, Beibei Mao, Shijie Gao, Pan Zhao and Linlin Sun

Molecules 2022, 27(14), 4487; https://doi.org/10.3390/molecules27144487 - 13 Jul 2022

Cited by 8 | Viewed by 1949

Abstract

Astilbin is a dihydroflavonol glycoside identified in many natural plants and functional food with promising biological activities which is used as an antioxidant in the pharmaceutical and food fields. This work investigated the interaction between astilbin and human serum albumin (HSA) and their [...] Read more.

Astilbin is a dihydroflavonol glycoside identified in many natural plants and functional food with promising biological activities which is used as an antioxidant in the pharmaceutical and food fields. This work investigated the interaction between astilbin and human serum albumin (HSA) and their effects on the antioxidant activity of astilbin by multi-spectroscopic and molecular modeling studies. The experimental results show that astilbin quenches the fluorescence emission of HSA through a static quenching mechanism. Astilbin and HSA prefer to bind at the Site Ⅰ position, which is mainly maintained by electrostatic force, hydrophobic and hydrogen bonding interactions. Multi-spectroscopic and MD results indicate that the secondary structure of HSA could be changed because of the interaction of astilbin with HSA. DPPH radical scavenging assay shows that the presence of HSA reduces the antioxidant capacity of astilbin. The explication of astilbin–HSA binding mechanism will provide insights into clinical use and resource development of astilbin in food and pharmaceutical industries. Full article

(This article belongs to the Special Issue State-of-the-Art Analytical Technologies for Natural Products)

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16 pages, 2682 KiB

Open AccessArticle

Discrimination and Characterization of the Volatile Organic Compounds in Schizonepetae Spica from Six Regions of China Using HS-GC-IMS and HS-SPME-GC-MS

by Chao Li, Huiying Wan, Xinlong Wu, Jiaxin Yin, Limin Zhu, Hanjiang Chen, Xinbo Song, Lifeng Han, Wenzhi Yang, Heshui Yu and Zheng Li

Molecules 2022, 27(14), 4393; https://doi.org/10.3390/molecules27144393 - 8 Jul 2022

Cited by 14 | Viewed by 2529

Abstract

Volatile organic compounds (VOCs) are the main chemical components of Schizonepetae Spica (SS), which have positive effects on the quality evaluation of SS. In this study, HS-SPME-GC-MS (headspace solid-phase microextraction-gas chromatography-mass spectrometry) and HS-GC-IMS (headspace-gas chromatography-ion mobility spectrometry) were performed to characterize the [...] Read more.

Volatile organic compounds (VOCs) are the main chemical components of Schizonepetae Spica (SS), which have positive effects on the quality evaluation of SS. In this study, HS-SPME-GC-MS (headspace solid-phase microextraction-gas chromatography-mass spectrometry) and HS-GC-IMS (headspace-gas chromatography-ion mobility spectrometry) were performed to characterize the VOCs of SS from six different regions. A total of 82 VOCs were identified. In addition, this work compared the suitability of two instruments to distinguish SS from different habitats. The regional classification using orthogonal partial least squares discriminant analysis (OPLS-DA) shows that the HS-GC-IMS method can classify samples better than the HS-SPME-GC-MS. This study provided a reference method for identification of the SS from different origins. Full article

(This article belongs to the Special Issue State-of-the-Art Analytical Technologies for Natural Products)

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15 pages, 2713 KiB

Open AccessArticle

Development of Green and Efficient Extraction of Bioactive Ginsenosides from Panax ginseng with Deep Eutectic Solvents

by Yujia Tu, Linnan Li, Wenxiang Fan, Longchan Liu, Zhengtao Wang and Li Yang

Molecules 2022, 27(14), 4339; https://doi.org/10.3390/molecules27144339 - 6 Jul 2022

Cited by 8 | Viewed by 2424

Abstract

The extraction of active constituents from natural sources in a green and efficient manner is considered an important field in the pharmaceutical industry. In recent years, deep eutectic solvents (DESs), a new type of green solvent, have attracted increasing attention. Therefore, we aimed [...] Read more.

The extraction of active constituents from natural sources in a green and efficient manner is considered an important field in the pharmaceutical industry. In recent years, deep eutectic solvents (DESs), a new type of green solvent, have attracted increasing attention. Therefore, we aimed to establish a green and high-efficiency extraction method for ginsenosides based on DESs. This study takes Panax ginseng as a model sample. Eighteen different DESs were produced to extract polar ginsenosides. Ultrasound-assisted extraction (UAE) was applied for simplicity and efficiency. A binary DES synthesized using choline chloride and urea at a proportion of 1:2 prepared by a heating stirring method is proven to be more effective than other solvents, such as the widely used 70% ethanol for the extraction of ginsenosides. Three variables that might affect the extraction, including the DES content in the extraction solvent, liquid/solid ratio, and ultrasound extraction time, were evaluated for optimization. The optimum extraction conditions for ginsenosides were determined as follows: DES water content of 20 wt%, liquid/solid ratio of 15 mL g⁻¹, and an ultrasonic extraction time of 15 min. The extraction yield for the optimized method is found to be 31% higher than that for 70% ethanol, which achieves efficient extraction. This study shows that DESs are available to extract ginsenosides for use in traditional Chinese medicine. The discovery also contributes to further research into the green extraction of ginsenosides. Full article

(This article belongs to the Special Issue State-of-the-Art Analytical Technologies for Natural Products)

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13 pages, 2759 KiB

Open AccessArticle

A Strategy for Identification and Structural Characterization of Compounds from Plantago asiatica L. by Liquid Chromatography-Mass Spectrometry Combined with Ion Mobility Spectrometry

by Hongxue Gao, Zhiqiang Liu, Fengrui Song, Junpeng Xing, Zhong Zheng and Shu Liu

Molecules 2022, 27(13), 4302; https://doi.org/10.3390/molecules27134302 - 4 Jul 2022

Cited by 12 | Viewed by 2845

Abstract

Plantago asiatica L. (PAL) as a medicinal and edible plant is rich in chemical compounds, which makes the systematic and comprehensive characterization of its components challenging. In this study, an integrated strategy based on three-dimensional separation including AB-8 macroporous resin column chromatography, ultra-high [...] Read more.

Plantago asiatica L. (PAL) as a medicinal and edible plant is rich in chemical compounds, which makes the systematic and comprehensive characterization of its components challenging. In this study, an integrated strategy based on three-dimensional separation including AB-8 macroporous resin column chromatography, ultra-high performance liquid chromatography–quadrupole time-of-flight mass spectrometry (UHPLC-Q-TOF MS), and ultra-high performance liquid chromatography-mass spectrometry with ion-mobility spectrometry (UHPLC-IM-MS) was established and used to separate and identify the structures of compounds from PAL. The extracts of PAL were firstly separated into three parts by AB-8 macroporous resin and further separated and identified by UHPLC-Q-TOF MS and UHPLC-IM-MS, respectively. Additionally, UHPLC-IM-MS was used to identify isomers and coeluting compounds, so that the product ions appearing at the same retention time (RT)can clearly distinguish where the parent ion belongs by their different drift times. UNIFI software was used for data processing and structure identification. A total of 86 compounds, including triterpenes, iridoids, phenylethanoid glycosides, guanidine derivatives, organic acids, and fatty acids, were identified by using MS information and fragment ion information provided by UHPLC-Q-TOF MS and UHPLC-IM-MS. In particular, a pair of isoforms of plantagoside from PAL were detected and identified by UHPLC-IM-MS combined with the theoretical calculation method for the first time. In conclusion, the AB-8 macroporous resin column chromatography can separate the main compounds of PAL and enrich the trace compounds. Combining UHPLC-IM-MS and UHPLC-Q-TOF MS can obtain not only more fragments but also their unique drift times and RT, which is more conducive to the identification of complex systems, especially isomers. This proposed strategy can provide an effective method to separate and identify chemical components, and distinguish isomers in the complex system of traditional Chinese medicine (TCM). Full article

(This article belongs to the Special Issue State-of-the-Art Analytical Technologies for Natural Products)

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21 pages, 44865 KiB

Open AccessArticle

Systematic Qualitative and Quantitative Analyses of Wenxin Granule via Ultra-High Performance Liquid Chromatography Coupled with Ion Mobility Quadrupole Time-of-Flight Mass Spectrometry and Triple Quadrupole–Linear Ion Trap Mass Spectrometry

by Yueguang Mi, Wandi Hu, Weiwei Li, Shiyu Wan, Xiaoyan Xu, Meiyu Liu, Hongda Wang, Quanxi Mei, Qinhua Chen, Yang Yang, Boxue Chen, Meiting Jiang, Xue Li, Wenzhi Yang and Dean Guo

Molecules 2022, 27(11), 3647; https://doi.org/10.3390/molecules27113647 - 6 Jun 2022

Cited by 7 | Viewed by 3099

Abstract

Wenxin granule (WXG) is a popular traditional Chinese medicine (TCM) preparation for the treatment of arrhythmia disease. Potent analytical technologies are needed to elucidate its chemical composition and assess the quality differences among multibatch samples. In this work, both a multicomponent characterization and [...] Read more.

Wenxin granule (WXG) is a popular traditional Chinese medicine (TCM) preparation for the treatment of arrhythmia disease. Potent analytical technologies are needed to elucidate its chemical composition and assess the quality differences among multibatch samples. In this work, both a multicomponent characterization and quantitative assay of WXG were conducted using two liquid chromatography–mass spectrometry (LC-MS) approaches. An ultra-high performance liquid chromatography–ion mobility quadrupole time-of-flight mass spectrometry (UHPLC/IM-QTOF-MS) approach combined with intelligent peak annotation workflows was developed to characterize the multicomponents of WXG. A hybrid scan approach enabling alternative data-independent and data-dependent acquisitions was established. We characterized 205 components, including 92 ginsenosides, 53 steroidal saponins, 14 alkaloids, and 46 others. Moreover, an optimized scheduled multiple reaction monitoring (sMRM) method was elaborated, targeting 24 compounds of WXG via ultra-high performance liquid chromatography–triple quadrupole linear ion trap mass spectrometry (UHPLC/QTrap-MS), which was validated based on its selectivity, precision, stability, repeatability, linearity, sensitivity, recovery, and matrix effect. By applying this method to 27 batches of WXG samples, the content variations of multiple markers from Notoginseng Radix et Rhizoma (21) and Codonopsis Radix (3) were depicted. Conclusively, we achieved the comprehensive multicomponent characterization and holistic quality assessment of WXG by targeting the non-volatile components. Full article

(This article belongs to the Special Issue State-of-the-Art Analytical Technologies for Natural Products)

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25 pages, 3946 KiB

Open AccessArticle

Analyses of Physical and Chemical Compositions of Different Medicinal Specifications of CRPV by Use of Multiple Instrumental Techniques Combined with Multivariate Statistical Analysis

by Yang Wang, Weiliang Cui, Guowei Pang, Lewen Xiong, Qingzhi Liu, Lili Xu, Huifen Li and Yongqiang Lin

Molecules 2022, 27(10), 3285; https://doi.org/10.3390/molecules27103285 - 20 May 2022

Cited by 10 | Viewed by 2264

Abstract

Citri Reticulatae Pericarpium Viride (CRPV) is the processed product of Citrus reticulata Blanco. We systematically analyzed two CRPV types, Geqingpi (GQP) and Sihuaqingpi (SHQP), based on powder color, microscopic characteristics, and chemical composition. In addition, we characterized their constituents via ultra-high-performance liquid chromatography [...] Read more.

Citri Reticulatae Pericarpium Viride (CRPV) is the processed product of Citrus reticulata Blanco. We systematically analyzed two CRPV types, Geqingpi (GQP) and Sihuaqingpi (SHQP), based on powder color, microscopic characteristics, and chemical composition. In addition, we characterized their constituents via ultra-high-performance liquid chromatography with hybrid quadrupole-orbitrap mass spectrometry (UHPLC-Q-Exactive Orbitrap-MS). Both showed significant differences in their powder color and microscopic characteristics. Fourier-transform infrared (FT-IR) spectroscopic analysis results showed that the C=O peak absorption of carboxylic acids and their carbonyl esters in SHQP was higher than that of GQP, while the C-OH and C-H plane bending peaks of polysaccharides were lower than those of GQP. We analyzed these data via similarity analysis, PCA, and OPLS-DA. GQP and SHQP had large distinct differences. Based on the mass measurements for molecular and characteristic fragment ions, we identified 44 main constituents from CRPV, including different flavonoid glycosides and flavonoid aglycones in SHQP and GQP, respectively. We found luteolin-6-C-glucoside, orientin, rhoifolin, and pilloin solely in SHQP, and naringenin and hesperetin only in GQP. The peak area measurements showed GQP having a higher flavonoid glycoside (narirutin, hesperidin, etc.) content, whereas SHQP had a higher polymethoxyflavone (nobiletin, tangeretin, etc.) content. Since we holistically analyzed two CRPV types, the results can not only support future pharmacological research, but also provide a scientific basis for formulating more reasonable CRPV quality standards and guide its clinical potential as a precision medicine. Full article

(This article belongs to the Special Issue State-of-the-Art Analytical Technologies for Natural Products)

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12 pages, 1400 KiB

Open AccessArticle

Comparative Analysis of Volatile Constituents in Root Tuber and Rhizome of Curcuma longa L. Using Fingerprints and Chemometrics Approaches on Gas Chromatography–Mass Spectrometry

by Guang-Mei Tang, Yi-Ting Shi, Wen Gao, Meng-Ning Li, Ping Li and Hua Yang

Molecules 2022, 27(10), 3196; https://doi.org/10.3390/molecules27103196 - 17 May 2022

Cited by 13 | Viewed by 2615

Abstract

The root tuber and rhizome of Curcuma longa L., abbreviated, respectively, as RCL and RHCL, are used as different medicines in China. In this work, volatile oils were extracted from RCL and RHCL. Then, gas chromatography–mass spectrometry (GC–MS) was used for RCL and [...] Read more.

The root tuber and rhizome of Curcuma longa L., abbreviated, respectively, as RCL and RHCL, are used as different medicines in China. In this work, volatile oils were extracted from RCL and RHCL. Then, gas chromatography–mass spectrometry (GC–MS) was used for RCL and RHCL volatile oils analysis, and 45 compounds were identified. The dominant constituents both in volatile oils of RCL and RHCL were turmerone, (−)-zingiberene, and β-turmerone, which covered more than 60% of the total area. The chromatographic fingerprint similarities between RCL and RHCL were not less than 0.943, indicating that their main chemical compositions were similar. However, there were also some compounds that were varied in RCL and RHCL. Based on the peak area ratio of 45 compounds, the RCL and RHCL samples were separated into principal component analysis (PCA) and partial least squares discriminant analysis (PLS-DA). Then, 20 compounds with a variable importance for the projection (VIP) value of more than 1 were the high potential contributors for RCL and RHCL differences. Furthermore, ferric ion-reducing antioxidant power (FRAP) assay results demonstrated that the volatile oils of RCL and RHCL had antioxidant activities. This study provided the material basis for the research of volatile components in RCL and RHCL and contributed to their further pharmacological research and quality control. Full article

(This article belongs to the Special Issue State-of-the-Art Analytical Technologies for Natural Products)

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14 pages, 3758 KiB

Open AccessArticle

A Strategy for Rapid Discovery of Marker Peptides Associated with Fibrinolytic Efficacy of Pheretima aspergillum Based on Bioinformatics Combined with Parallel Reaction Monitoring

by Ting-Ting Feng, Jing-Xian Zhang, Yong-Peng Zhang, Jian Sun, Hong Yu, Xiang Tao, Xiu-Hong Mao, Qing Hu and Shen Ji

Molecules 2022, 27(9), 2651; https://doi.org/10.3390/molecules27092651 - 20 Apr 2022

Cited by 2 | Viewed by 2040

Abstract

Quality control of animal-derived traditional Chinese medicines has improved dramatically as proteomics research advanced in the past few decades. However, it remains challenging to identify quality attributes with routine proteomics approaches since protein with fibrinolytic activity is rarely reported in pheretima, a typical [...] Read more.

Quality control of animal-derived traditional Chinese medicines has improved dramatically as proteomics research advanced in the past few decades. However, it remains challenging to identify quality attributes with routine proteomics approaches since protein with fibrinolytic activity is rarely reported in pheretima, a typical animal-derived traditional medicine. A novel strategy based on bioinformatics combined with parallel reaction monitoring (PRM) was developed here to rapidly discover the marker peptides associated with a fibrinolytic effect. Potential marker peptides were found by lumbrokinase sequences’ alignment and in silico digestion. The fibrinogen zymography was used to visually identify fibrinolytic proteins in pheretima. As a result, it was found that the fibrinolytic activity varied among different portions of pheretima. Fibrinolytic proteins were distributed regionally in the anterior and anterior-mid portion and there was no significant fibrinogenolytic activity observed in the mid-posterior and posterior portion. Finally, PRM experiments were deployed to validate and quantify selected marker peptides and a total of 11 peptides were identified as marker peptides, which could be potentially used in quality control of pheretima. This strategy provides a robust workflow to benefit the quality control of other animal-derived traditional medicines. Full article

(This article belongs to the Special Issue State-of-the-Art Analytical Technologies for Natural Products)

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15 pages, 3613 KiB

Open AccessArticle

Software Assisted Multi-Tiered Mass Spectrometry Identification of Compounds in Traditional Chinese Medicine: Dalbergia odorifera as an Example

by Mengyuan Wang, Changliang Yao, Jiayuan Li, Xuemei Wei, Meng Xu, Yong Huang, Quanxi Mei and De-an Guo

Molecules 2022, 27(7), 2333; https://doi.org/10.3390/molecules27072333 - 4 Apr 2022

Cited by 5 | Viewed by 3588

Abstract

The complexity of metabolites in traditional Chinese medicine (TCM) hinders the comprehensive profiling and accurate identification of metabolites. In this study, an approach that integrates enhanced column separation, mass spectrometry post-processing and result verification was proposed and applied in the identification of flavonoids [...] Read more.

The complexity of metabolites in traditional Chinese medicine (TCM) hinders the comprehensive profiling and accurate identification of metabolites. In this study, an approach that integrates enhanced column separation, mass spectrometry post-processing and result verification was proposed and applied in the identification of flavonoids in Dalbergia odorifera. Firstly, column chromatography fractionation, followed by liquid chromatography–tandem mass spectrometry was used for systematic separation and detection. Secondly, a three-level data post-processing method was applied to the identification of flavonoids. Finally, fragmentation rules were used to verify the flavonoid compounds. As a result, a total of 197 flavonoids were characterized in D. odorifera, among which seven compounds were unambiguously identified in level 1, 80 compounds were tentatively identified by MS-DIAL and Compound Discoverer in level 2a, 95 compounds were annotated by Compound discoverer and Peogenesis QI in level 2b, and 15 compounds were exclusively annotated by using SIRIUS software in level 3. This study provides an approach for the rapid and efficient identification of the majority of components in herbal medicines. Full article

(This article belongs to the Special Issue State-of-the-Art Analytical Technologies for Natural Products)

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9 pages, 1032 KiB

Open AccessArticle

Quantification of Caffeine and Chlorogenic Acid in Green and Roasted Coffee Samples Using HPLC-DAD and Evaluation of the Effect of Degree of Roasting on Their Levels

by Shady Awwad, Reem Issa, Lilian Alnsour, Dima Albals and Idrees Al-Momani

Molecules 2021, 26(24), 7502; https://doi.org/10.3390/molecules26247502 - 11 Dec 2021

Cited by 54 | Viewed by 8119

Abstract

Chlorogenic acid and caffeine are among the important components in coffee beans, determining the taste and aroma. In addition, phenols and antioxidants content possess vital health values. The main aim of this study is to determine the levels of caffeine and chlorogenic acid [...] Read more.

Chlorogenic acid and caffeine are among the important components in coffee beans, determining the taste and aroma. In addition, phenols and antioxidants content possess vital health values. The main aim of this study is to determine the levels of caffeine and chlorogenic acid in several coffee samples of different origins and degrees of roasting. The coffee samples were extracted using hot water. The levels of caffeine and chlorogenic acid were quantified using high-performance liquid chromatography (HPLC) equipped with a diode array detector, a reverse phase system, and an ODS column (C18). Total phenol and antioxidant contents were previously determined for the same samples. The results showed that the highest content of caffeine was found in the medium roasted coffee (203.63 mg/L), and the highest content of chlorogenic acid content was found in the green coffee (543.23 mg/L). The results demonstrated a negative correlation between the chlorogenic acid levels with the degree of roasting, while it showed a positive correlation between the caffeine levels with the degree of roasting till a certain point where the levels dropped in the dark roasted coffee. The origin of coffee samples did not show any effect on any of the measured variables. Antioxidant effects of coffee samples were largely determined by chlorogenic acid content. Full article

(This article belongs to the Special Issue State-of-the-Art Analytical Technologies for Natural Products)

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15 pages, 2041 KiB

Open AccessArticle

A UPLC-DAD-Based Bio-Screening Assay for the Evaluation of the Angiotensin Converting Enzyme Inhibitory Potential of Plant Extracts and Compounds: Pyrroquinazoline Alkaloids from Adhatoda vasica as a Case Study

by Syeda Tehreem, Saeedur Rahman, Muhammad Salman Bhatti, Reaz Uddin, Muhammad Noman Khan, Saba Tauseef, Hesham R. El-Seedi, Abdullatif Bin Muhsinah, Jalal Uddin and Syed Ghulam Musharraf

Molecules 2021, 26(22), 6971; https://doi.org/10.3390/molecules26226971 - 18 Nov 2021

Cited by 4 | Viewed by 2813

Abstract

Angiotensin converting enzyme (ACE) plays a crucial role in regulating blood pressure in the human body. Identification of potential ACE inhibitors from medicinal plants supported the idea of repurposing these medicinal plants against hypertension. A method based on ultra-performance liquid chromatography (UPLC) coupled [...] Read more.

Angiotensin converting enzyme (ACE) plays a crucial role in regulating blood pressure in the human body. Identification of potential ACE inhibitors from medicinal plants supported the idea of repurposing these medicinal plants against hypertension. A method based on ultra-performance liquid chromatography (UPLC) coupled with a diode array detector (DAD) was used for the rapid screening of plant extracts and purified compounds to determine their ACE inhibitory activity. Hippuryl-histidiyl-leucine (HHL) was used as a substrate, which is converted into hippuric acid (HA) by the action of ACE. A calibration curve of the substrate HHL was developed with the linear regression 0.999. The limits of detection and quantification of this method were found to be 0.134 and 0.4061 mM, respectively. Different parameters of ACE inhibitory assay were optimized, including concentration, incubation time and temperature. The ACE inhibition potential of Adhatoda vasica (methanolic-aqueous extract) and its isolated pyrroquinazoline alkaloids, vasicinol (1), vasicine (2) and vasicinone (3) was evaluated. Compounds 1–3 were characterized by various spectroscopic techniques. The IC₅₀ values of vasicinol (1), vasicine (2) and vasicinone (3) were found to be 6.45, 2.60 and 13.49 mM, respectively. Molecular docking studies of compounds 1–3 were also performed. Among these compounds, vasicinol (1) binds as effectively as captopril, a standard drug of ACE inhibition. Full article

(This article belongs to the Special Issue State-of-the-Art Analytical Technologies for Natural Products)

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14 pages, 25901 KiB

Open AccessArticle

An Integrated Mutually Oriented “Chemical Profiling–Pharmaceutical Effect” Strategy for Screening Discriminating Markers of Underlying Hepatoprotective Effects to Distinguish Garden-Cultivated from Mountain-Cultivated Ginseng

by Saiyu Li, Yiwen Zhang, Panpan Yang, Minghui Tong, Luwen Xing, Qian Zhang, Kaishun Bi and Qing Li

Molecules 2021, 26(18), 5456; https://doi.org/10.3390/molecules26185456 - 8 Sep 2021

Cited by 7 | Viewed by 2311

Abstract

Garden-cultivated Ginseng (GG) and mountain-cultivated Ginseng (MG) both belong to Panax Ginseng C. A. Meyer. However, the effective substances which can be used to distinguish GG from MG remain obscure. Therefore, the purpose of this study was to screen for discriminating markers that [...] Read more.

Garden-cultivated Ginseng (GG) and mountain-cultivated Ginseng (MG) both belong to Panax Ginseng C. A. Meyer. However, the effective substances which can be used to distinguish GG from MG remain obscure. Therefore, the purpose of this study was to screen for discriminating markers that can assist in the correct identification of GG and MG. HPLC Q-TOF/MS and various chemometrics methods were used to analyze the chemical profiles of 13 batches of Ginseng and to explore the characteristic constituents of both GG and MG. The hepatocyte-protecting effects of GG and MG were investigated through a paclitaxel-induced liver injury model. Through a combination of correlation analysis and bioinformatic techniques, markers for differentiation between GG and MG were ascertained. A total of 40 and 41 compounds were identified in GG and MG, respectively, and 15 characteristic ingredients contributed significantly to the discrimination of GG from MG. Correlation analysis and network pharmacology were applied and ginsenosides Rg1, Re, Rb1, Rc, Rb2, and Rg3 were found to be discriminating markers of GG and MG. Six markers for the identification of GG and MG were screened out by a step-wise mutually oriented “chemical profiling–pharmaceutical effect” correlation strategy, which is of great significance for future quality assessment of Ginseng products. Full article

(This article belongs to the Special Issue State-of-the-Art Analytical Technologies for Natural Products)

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12 pages, 2906 KiB

Open AccessArticle

Chemical Variations among Shengmaisan-Based TCM Patent Drugs by Ultra-High Performance Liquid Chromatography Coupled with Hybrid Quadrupole Orbitrap Mass Spectrometry

by Lulu Xu, Zhanpeng Shang, Yungang Tian, Ming Xiong, Dilaram Nijat, Yuan Wang, Xue Qiao and Min Ye

Molecules 2021, 26(13), 4000; https://doi.org/10.3390/molecules26134000 - 30 Jun 2021

Cited by 12 | Viewed by 2949

Abstract

Shengmaisan (SMS) is a famous traditional Chinese medicine (TCM) formula to treat coronary heart diseases. It has been developed into several TCM patent drugs to meet the demands of different patients. In this study, a research strategy was proposed to reveal the chemical [...] Read more.

Shengmaisan (SMS) is a famous traditional Chinese medicine (TCM) formula to treat coronary heart diseases. It has been developed into several TCM patent drugs to meet the demands of different patients. In this study, a research strategy was proposed to reveal the chemical variations among four SMS-based patent drugs, including Shengmai Oral Solution (Shengmaiyin, SMY), Shengmai Capsule (Shengmai Jiaonang, SMJN), Yiqi Fumai Injection (YQFMI), and Yiqi Fumai Capsule (Yiqi Fumai Jiaonang, YQJN). Firstly, 227 compounds were tentatively identified using an Orbitrap-MS in the full scan/dd-MS² mode. Secondly, untargeted metabolomics analysis suggested that ginsenosides, steroidal saponins, and lignans were the main types of differential compounds for the four patent drugs. Finally, the contents of 25 compounds were simultaneously determined in 30 batches of samples in the parallel reaction monitoring (PRM) mode. Partial least squares discriminant analysis (PLS-DA) revealed the contents of ginsenosides Re, Rg1, Rb1, Ro, and Rg3, and schisandrin showed the highest intergroup variations. These compounds were chemical markers to differentiate the SMS-based patent drugs. Full article

(This article belongs to the Special Issue State-of-the-Art Analytical Technologies for Natural Products)

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15 pages, 4660 KiB

Open AccessArticle

Activity Components from Gynostemma pentaphyllum for Preventing Hepatic Fibrosis and of Its Molecular Targets by Network Pharmacology Approach

by Yumeng Zhang, Guohui Shi, Zhonghua Luo, Jiewen Wang, Shao Wu, Xiaoshu Zhang and Yuqing Zhao

Molecules 2021, 26(10), 3006; https://doi.org/10.3390/molecules26103006 - 18 May 2021

Cited by 7 | Viewed by 3623

Abstract

Hepatic fibrosis would develop into cirrhosis or cancer without treating. Hence, it is necessary to study the mechanism and prevention methods for hepatic fibrosis. Gynostemma pentaphyllum is a traditional medicinal material with a high medicinal and health value. In this study, nineteen compounds [...] Read more.

Hepatic fibrosis would develop into cirrhosis or cancer without treating. Hence, it is necessary to study the mechanism and prevention methods for hepatic fibrosis. Gynostemma pentaphyllum is a traditional medicinal material with a high medicinal and health value. In this study, nineteen compounds obtained from G. pentaphyllum were qualitative and quantitative by HPLC-FT-ICR MS and HPLC-UV, respectively. Among them, the total content of 19 gypenosides accurately quantified reaches 72.21 mg/g and their anti-proliferation against t-HSC/Cl-6 cells indicated compound 19 performed better activity (IC50: 28.1 ± 2.0 μM) than the other compounds. Further network pharmacology study demonstrated that compound 19 mainly plays an anti-fibrosis role by regulating the EGFR signaling pathway, and the PI3K–Akt signaling pathway. Overall, the verification result indicated that compound 19 appeared to be nontoxic to LO2, was able to modulate the PI3K/Akt signal, led to subG1 cells cycle arrest and the activation of mitochondrial-mediated apoptosis of t-HSC/Cl-6 cells for anti-hepatic fibrosis. Full article

(This article belongs to the Special Issue State-of-the-Art Analytical Technologies for Natural Products)

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19 pages, 3463 KiB

Open AccessArticle

Multiple Roles of Black Raspberry Anthocyanins Protecting against Alcoholic Liver Disease

by Ting Xiao, Zhonghua Luo, Zhenghong Guo, Xude Wang, Meng Ding, Wei Wang, Xiangchun Shen and Yuqing Zhao

Molecules 2021, 26(8), 2313; https://doi.org/10.3390/molecules26082313 - 16 Apr 2021

Cited by 23 | Viewed by 3186

Abstract

This study aimed to investigate the protective effect of black raspberry anthocyanins (BRAs) against acute and subacute alcoholic liver disease (ALD). Network analysis and docking study were carried out to understand the potential mechanism. Thereafter, the serum biochemical parameters and liver indexes were [...] Read more.

This study aimed to investigate the protective effect of black raspberry anthocyanins (BRAs) against acute and subacute alcoholic liver disease (ALD). Network analysis and docking study were carried out to understand the potential mechanism. Thereafter, the serum biochemical parameters and liver indexes were measured, the histopathological changes of the liver were analyzed in vivo. The results showed that all tested parameters were ameliorated after the administration of BRAs with alcohol. Meanwhile, there was increased protein expression of NF-κB and TGF-β in extracted livers, which was associated with hepatitis and hepatic fibrosis. Furthermore, BRAs and cyanidin-3-O-rutinoside exhibited cytotoxic effects on t-HSC/Cl-6, HepG2, and Hep3B and induced the apoptosis of HepG2 cells; downregulated the protein expression level of Bcl-2; upregulated the level of Bax; and promoted the release of cytochrome C, cleaved caspase-9, cleaved caspase-3, and cleaved PARP in HepG2 cells. In addition, the antioxidant activity of BRAs was tested, and the chemical components were analyzed by FT-ICR MS. The results proved that BRAs exert preventive effect on ALD through the antioxidant and apoptosis pathways. Full article

(This article belongs to the Special Issue State-of-the-Art Analytical Technologies for Natural Products)

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15 pages, 7938 KiB

Open AccessArticle

Hair Growth Promoting Activity of Cedrol Nanoemulsion in C57BL/6 Mice and Its Bioavailability

by Yaling Deng, Feixue Huang, Jiewen Wang, Yumeng Zhang, Yan Zhang, Guangyue Su and Yuqing Zhao

Molecules 2021, 26(6), 1795; https://doi.org/10.3390/molecules26061795 - 23 Mar 2021

Cited by 18 | Viewed by 4442

Abstract

As the main component of Platycladus orientalis, cedrol has known germinal activity. A range of cedrol formulations have been developed to prevent hair-loss, but compliance remains key issues. In this study, we prepared cedrol nanoemulsion (CE-NE) and determined the particle size and [...] Read more.

As the main component of Platycladus orientalis, cedrol has known germinal activity. A range of cedrol formulations have been developed to prevent hair-loss, but compliance remains key issues. In this study, we prepared cedrol nanoemulsion (CE-NE) and determined the particle size and PDI (polydispersion coefficient), investigated the hair growth activity and studied the bioavailability in vitro and in vivo. Results showed that the average particle size of CE-NE is 14.26 ± 0.16 nm, and the PDI value is 0.086 ± 0.019. In vitro drug release investigation and drug release kinetics analysis showed release profile of CE from nanoparticles demonstrates the preferred partition of CE in buffer pH 4.0, the release profile of CE-NE showed a first-order kinetics reaching around 36.7% after 6 h at 37 °C. We artificially depilated the back hair of C57BL/6 mice and compared the efficacy of a designed cedrol nanoemulsion to an existing ointment group. The hair follicles were imaged and quantified using a digital photomicrograph. The results showed that compared with the ointment, CE-NE had positive effects on hair growth, improved drug solubility. Compared with the ointment and 2% minoxidil groups, 50 mg/mL CE-NE led to more robust hair growth. Pharmacokinetics analysis showed that the AUC_0–t of CE-NE was 4-fold higher than that of the ointment group, confirming that the bioavailability of the nanoemulsion was greater than that of the ointment. CE-NE also significantly reduced the hair growth time of model mice and significantly increased the growth rate of hair follicles. In conclusion, these data suggest that the nanoemulsion significantly improved the pharmacokinetic properties and hair growth effects cedrol, enhancing its efficacy in vitro and in vivo. Full article

(This article belongs to the Special Issue State-of-the-Art Analytical Technologies for Natural Products)

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24 pages, 1624 KiB

Open AccessArticle

Direct Flavonoid-Focused Chemical Comparison among Three Epimedium Plants by Online Liquid Extraction–High Performance Liquid Chromatography–Tandem Mass Spectrometry

by Xia Xu, Ting Li, Ke Zhang, Yan Cao, Li Liu, Shilin Zhang, Pengfei Tu, Yuelin Song, Yunfang Zhao and Jun Li

Molecules 2021, 26(6), 1520; https://doi.org/10.3390/molecules26061520 - 10 Mar 2021

Cited by 11 | Viewed by 2689

Abstract

It is usually a tedious task to profile the chemical composition of a given herbal medicine (HM) using high performance liquid chromatography–tandem mass spectrometry (LC–MS/MS) due to the time-consuming sample preparation and laborious post-acquisition data processing procedures. Even worse, some labile compounds may [...] Read more.

It is usually a tedious task to profile the chemical composition of a given herbal medicine (HM) using high performance liquid chromatography–tandem mass spectrometry (LC–MS/MS) due to the time-consuming sample preparation and laborious post-acquisition data processing procedures. Even worse, some labile compounds may face degradation risks when exposed to organic solvents for a relatively long period. As one of the most popular HMs, the promising therapeutic benefits of Epimedii Herba (Chinese name: Yinyanghuo) are well defined; however, the chemical profile, and in particular those flavonoids that have been claimed to be responsible for the efficacy, remains largely unknown. Attempts are devoted here to achieve direct LC–MS measurement and efficient post-acquisition data processing, and chemome comparison among three original sources of Epimedii Herba, such as Epimedium sagittatum (Esa), E. pubescens (Epu), and E. koreanum (Eko) was employed to illustrate the strategy utility. A home-made online liquid extraction (OLE) module was introduced at the front of the analytical column to comprehensively transfer the compounds from raw materials onto the LC–MS instrument. A mass defect filtering approach was programmed to efficiently mine the massive LC–MS dataset after which a miniature database was built involving all chemical information of flavonoids from the genus Epimedium to draw a pentagonal frame to rapidly capture potential quasi-molecular ions (mainly [M–H]⁻). A total of 99 flavonoids (66 in Esa, 84 in Eko, and 66 in Epu) were captured, and structurally annotated by summarizing the mass fragmentation pathways from the mass spectrometric data of authentic compounds and an in-house data library as well. Noteworthily, neutral loss of 144 Da was firstly assigned to the neutral cleavage of rhamnosyl residues. Significant species-differences didn’t occur among their chemical patterns. The current study proposed a robust strategy enabling rapid chemical profiling of, but not limited to, HMs. Full article

(This article belongs to the Special Issue State-of-the-Art Analytical Technologies for Natural Products)

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22 pages, 976 KiB

Open AccessReview

Advanced Development of Supercritical Fluid Chromatography in Herbal Medicine Analysis

by Min Chen, Shan-Shan Wen, Rui Wang, Qing-Xuan Ren, Chen-Wan Guo, Ping Li and Wen Gao

Molecules 2022, 27(13), 4159; https://doi.org/10.3390/molecules27134159 - 29 Jun 2022

Cited by 11 | Viewed by 2843

Abstract

The greatest challenge in the analysis of herbal components lies in their variety and complexity. Therefore, efficient analytical tools for the separation and qualitative and quantitative analysis of multi-components are essential. In recent years, various emerging analytical techniques have offered significant support for [...] Read more.

The greatest challenge in the analysis of herbal components lies in their variety and complexity. Therefore, efficient analytical tools for the separation and qualitative and quantitative analysis of multi-components are essential. In recent years, various emerging analytical techniques have offered significant support for complicated component analysis, with breakthroughs in selectivity, sensitivity, and rapid analysis. Among these techniques, supercritical fluid chromatography (SFC) has attracted much attention because of its high column efficiency and environmental protection. SFC can be used to analyze a wide range of compounds, including non-polar and polar compounds, making it a prominent analytical platform. The applicability of SFC for the separation and determination of natural products in herbal medicines is overviewed in this article. The range of applications was expanded through the selection and optimization of stationary phases and mobile phases. We also focus on the two-dimensional SFC analysis. This paper provides new insight into SFC method development for herbal medicine analysis. Full article

(This article belongs to the Special Issue State-of-the-Art Analytical Technologies for Natural Products)

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