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Objective: To investigate the mechanism of Farfarae Flos (FF) in Qingfei Paidu Decoction against coronavirus disease 2019 (COVID-19) based on network pharmacology and molecular docking. Methods: Based on our previous study, the main compounds in FF were selected. The potential targets of FF were searched by Swiss Target Prediction and BATMAN-TCM database. GenCLiP 3 and GeneCard were used to predict and screen the therapeutic targets of COVID-19, and then Cytoscape 3.7.1 was used to build the compound-target-disease network. The String database was used to build the target PPI network. Gene ontology (GO) function enrichment analysis and KEGG pathway enrichment analysis were performed in the DAVID database. Molecular docking was performed based on the above compounds and the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) 3CL hydrolase and angiotensin converting enzyme II (ACE2). Results: The compound-target-disease network contained 14 compounds, 104 targets and four diseases. GO function enrichment analysis revealed 444 GO items (P < 0.05), including 325 biological process (BP) items, 44 cell composition (CC) items and 75 molecular function (MF) items. A total of 94 signal pathways (P < 0.05) were screened out by KEGG pathway enrichment analysis. The results of molecular docking showed that the affinity of 3,4-dicaffeoylquinic acid and 4,5-dicaffeoylquinic acid with proteins were better than Remdesivir. Conclusion: The compounds in FF can bind with SARS-CoV-2 3CL hydrolase and ACE2, and then act on many targets to regulate multiple signaling pathways, thus exerting the therapeutic effect on COVID-19.
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Objective: To study the law of quality value transmitting of Artemisiae Scopariae Herba (ASH) standard decoction. Methods: Fifteen batches of ASH standard decoction were prepared. Fingerprints of these 15 batches standard decoction and its raw pieces were determined by HPLC, the control fingerprints were established, the common peaks were calibrated and the similarity was evaluated. Components of common peaks were identified by Q-TOF/MS and the contents of components confirmed by reference substance were determined. The common peaks transfer number, peak area ratio, index components transfer rate and extraction rate were used to analyze the quality value transfer rule of standard decoction. Results: The similarity of fingerprints of ASH and its standard decoction were greater than 0.9, 16 and 15 common peaks were calibrated respectively, and the transfer rate of the common peaks number was 93.75%. Thirteen components of the common peaks were confirmed by reference substance, including 1-caffeoylquinic acid, neochlorogenic acid, chlorogenic acid, caffeic acid, cryptochlorogenic acid, p-hydroxyacetophenone, 1,3-dicaffeoylquinic acid, rutin, hyperoside, isoquercetin, 3,4-dicaffeoylquinic acid, 3,5-dicaffeoylquinic acid, 4,5-dicaffeoylquinic acid. Caffeoylquinic acid glucoside and a di-C-glycoside named apigenin 6,8-di-C-β-D-glucoside were first detected in ASH. The ratio of the common peaks area of ASH standard decoction to that of ASH raw pieces showed a good positive linear relationship with the components transfer rate. The average transfer rates of neochlorogenic acid, cryptochlorogenic acid, 1,3-dicaffeoylquinic acid and 3,4-dicaffeoylquinic acid were more than 100%, while the average transfer rates of chlorogenic acid and 3,5-dicaffeoylquinic acid were only 47.59% and 22.33% respectively, suggesting that the organic acid components may be transformed into each other during the preparation of standard decoction, and part of chlorogenic acid may be transformed into cryptochlorogenic acid and neochlorogenic acid; 3,5-dicaffeoylquinic acid may be partially converted into 1,3-dicaffeoylquinic acid and 3,4-dicaffeoylquinic acid. The average transfer rates of rutin and hyperoside were 31.36% and 28.36%, respectively, and that of other components were between 50% and 70%. The average extraction rate of standard decoction was 19.76%. Conclusion: The laws of quality value transmitting of ASH standard decoction revealed in this study laid a foundation for the establishment of the material reference of ASH formula granules and the classic prescriptions containing ASH.
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Objective Based on the concept of quality marker (Q-marker), a chemical method was developed to evaluate the quality of the multi-original medicinal material “Meiduoluomi” and predict its Q-marker. Methods Firstly, the Q-marker were preliminary predicted based on the relationship between genetic relationship and biosynthesis pathway, pharmacological activity and chemical composition. Secondly, the main active components were determined by UHPLC. The analysis was performed using ACQUITY UHPLC HSS C18 column (100 mm × 2.1 mm, 1.8 μm); Mobile phase was acetonitrile (A)-0.3% acetic acid water (B) with gradient elution; The flow rate was 0.2 mL/min; The column temperature was 35 ℃; The detection wavelength was 320 nm. Results A new method for simultaneous determining five compounds of meiduoluomi was established, including chlorogenic acid, caffeic acid, 3,4-dicaffeoylquinic acid, 3,5-dicaffeoylquinic acid, and 4,5-dicaffeoylquinic acid. The linear relationship of them was good at the range of 9.60-480.00, 10.27-513.50, 10.08-504.03, 9.64-482.80, and 3.82-380.24 mg/L, respectively; And the average recovery rates were 102.43%, 99.78%, 99.39%, 103.12%, and 101.83%, respectively. The five components were detected in each sample and the total content of the five components was more than 10% in the herbal medicine. It was suggested that the five components can be used as a Q-marker of meiduoluomi for quality control. Conclusion The coffeic acid components are scientific and reasonable to be considered as a Q-marker of meiduoluomi. The developed UHPLC method can be used for the quality control of meiduoluomi. This study provides new idea for the rational evaluation of multi-original medicinal material based on Q-marker.
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Objective: To analyze the dynamic changes of phenolic acids and anthraquinones from the aerial parts of Xanthium sibiricum (Xanthii Herba) in different collection periods. Methods: To establish an HPLC method for simultaneous determination of chlorogenic acid, neochlorogenic acid, protocatechualdehyde, protocatechuic acid, cryptochlorogenic acid, caffeic acid, 1,3-dicaffeoylquinic acid, ferulic acid, 3,4- dicaffeoylquinic acid, 3,5-dicaffeoylquinic acid, 4,5-dicaffeoylquinic acid, aloeemodin, emodin, and chrysophanol in the aerial parts of X. sibiricum. Results: The contents of phenolic acids and anthraquinones in different harvest time showed dynamic changes. In mid July, the content of total phenolic acids was higher. The higher content of total anthraquinones was in late July. The contents of five total phenolic acids were higher in mid July, such as chlorogenic acid, protocatechuic aldehyde, ferulic acid, 3,5-dicaffeoylquinic acid, and 1,3-dicaffeoylquinic acid. The content of chlorogenic acid was higher in late June, and the rest of five phenolic acids were higher in mid July. Conclusion: This can provide the basis for determining the suitable harvest time of X. sibiricum.
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Objective: To establish the quality control method for Juhuang Oral Liquid (JOL) based on the qualitative and quantitative analysis methods. Methods: TLC was used to identify Lycii Fructus and Polygonati Rhizoma in JOL. Phenol-sulfuric acid method was used for the detemination of total polysaccharide, HPLC was used to simultaneously determine the contents of neochlorogenic acid, chlorogenic acid, cryptochlorogenic acid, coffeic acid, galuteolin, 3,4-dicaffeoylquinic acid, 3,5-dicaffeoylquinic acid, and 4,5-dicaffeoylquinic acid. The Odyssil C18 (250 mm × 4.6 mm, 5 μm) column was used. The mobile phase was acetonitrile-0.05% phosphoric acid solution in gradient elution, at the flow rate of 1.0 mL/min, the detection wavelength was set at 325 nm. Results: The identified characteristics of Lycii Fructus and Polygonati Rhizoma by TLC were distinct and the spots were clear, without interference and easy to recognize. When phenol-sulfuric acid method was used to determinate the total polysaccharide content, the regression equation was A=0.057 8 C + 0.032 5 (r=0.999 1, n=8). The linear with its absorbance in the range of 26.15-196.13 mg/mL, the average recoveries was 99.82%. The average content of the total polysaccharide in JOL from six batches is 157.74-166.49 mg/mL. When RP-HPLC was used to determine the eight chemical components, the compounds showed a good linearity(r ≥ 0.999 8) in the determination range. The average recoveries were between 99.18%-101.06% with RSDs between 0.79%-1.91%. The average content from the six batches showed neochlorogenic acid 102.9-142.6 μg/mL, chlorogenic acid 488.6-563.8 μg/mL, cryptochlorogenic acid 58.9-71.6 μg/mL, coffeic acid 240.7-326.1 μg/mL, galuteolin 228.6-302.7 μg/mL, 3,4-dicaffeoylquinic acid 398.0-485.4 μg/mL, 3,5-dicaffeoylquinic acid 184.1-203.1 μg/mL, and 4,5-dicaffeoylquinic acid 476.2-561.8 μg/mL. Conclusion: TLC identification method is simple. The determination method of total polysaccharide and chemical components is simple, accurate, and with a good repeatability. It can be used for the quality control of JOL.
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Objective: To establish a UPLC method for simultaneously determining 12 components and evaluating the quality of Farfarae Flos from various origins. Methods: The UPLC method was achieved by BEH C18 column (100 mm × 2.1 mm, 1.7 μm) using a mobile phase made up of acetonitrile (A)-0.03% trifluoroacetic acid in water (B). The flow rate and detection wavelength were 0.5 mL/min and 254 nm, respectively.The column temperature was 40 ℃. Coefficients of variation (CV) were calculated, then PCA and HCA were applied to analyzing Farfarae Flos from different origins. Results: The method for content determination was in agreement with methodological requirements. The results showed that CV values of different components differed greatly, and the hyperoside showed the largest CV value at 0.91. PCA and HCA analysis revealed the wild and cultivated Farfarae Flos were different, and the wild samples contained more chlorogenic acid, caffeic acid, rutin, hyperoside, 3,4-dicaffeoylquinic acid, 3,5-dicaffeoylquinic acid, 4,5-dicaffeoylquinic, and tussilagone. Conclusion: There exist the significant differences among Farfarae Flos from various origins, and their CV values are also different. In addition, the wild samples also differ from those of the cultivated ones. To guarantee the safety and effectiveness in clinical, the impact of chemical differences of different Farfarae Flos on the clinical efficacy should be further studied.
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Objective: To establish a UPLC-MS/MS method for simultaneous determination of 17 bioactive compounds in Shuang-Huang-Lian Oral Liquid. Methods: The separation was performed on an Acquity UPLC HSS T3 C18 column (100 mm×2.1 mm, 1.7 μm) and the flow rate was set at 0.4 mL/min with acetonitrile/methanol (4:1)-0.4% formic acid as the mobile phase. The column temperature was 40℃ and only 7 min was needed for separating the five pairs of isomers. The detection was performed on a triple quadrupole tandem mass spectrometer by multiple reaction monitoring (MRM) via electrospray ionization (ESI) source with positive and negative modes. Results: All calibration curves had good linearity (r2>0.9901). The precisions and accuracies of the 17 analytes were all satisfied and the recoveries were 95.81%-102.42%. The content ranges of the 17 compounds were 782.68-1034.27μg/mL for neochlorogenic acid, 786.35-1103.77 μg/mL for chlorogenic acid, 898.00-1238.94 μg/mL for cryptochlorogenic acid, 82.85-115.17 μg/mL for caffeic acid, 226.02-461.63 μg/mL for 3,5-dicaffeoylquinic acid, 191.59-404.21 μg/mL for 3,4-dicaffeoylquinic acid, 243.62-298.51 μg/mL for isoforsythiaside, 978.43-1487.37 μg/mL for forsythoside A, 351.97-435.82 μg/mL for forsythin, 41.19-75.65 μg/mL for rutin, 40.28-73.73 μg/mL for baicalein, 10080.54-10820.35 μg/mL for baicalin, 40.88-50.51 μg/mL for scutellarin, 187.73-204.85 μg/mL for wogonoside, 144.92-335.08 μg/mL for oroxylin A-7-O-β-D-glucuronide, 9.30-25.58 μg/mL for wogonin, and 7.51-16.58 μg/mL for oroxylin A, respectively. Conclusion: The developed UPLC-MS/MS method is simple, sensitive, and accurate, and could be applied for simultaneous determination of the 17 components in Shuang-Huang-Lian Oral Liquid.
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Objective: To determine and compare the contents of seven kinds of organic acids (neochlorogenic acid, chlorogenic acid, 4-dicaffeoylquinicacid, caffeic acid, 3, 4-dicaffeoylquinic acid, 3, 5-dicaffeoylquinic acid, and 4, 5-dicaffeoylquinic acid) and secoxyloganin in Lonicerae Flos. Methods: The contents were determined by HPLC. The analysis was carried out with gradient elution on a Phenomenex C18 colunm eluted with methanol and 0.1% phosphoric acid. The detection wavelength was set at 225 nm. Results: Neochlorogenic acid, chlorogenic acid, 4-dicaffeoylquinicacid, caffeic acid, 3, 4-dicaffeoylquinic acid, 3, 5-dicaffeoylquinic acid, and 4, 5-dicaffeoylquinic acid in Lonicerae Flos and secoxyloganin in their linear ranges showed good linear relationship, the average recoveries (n = 9) were 99.41%, 99.05%, 99.01%, 98.71%, 98.79%, 98.82%, 98.89%, and 99.16%, and RSD values were 0.56%, 0.37%, 0.93%, 1.11%, 0.90%, 0.87%, 0.71%, and 1.04%. Conclusion: The method is rapid, simple, accurate, and can be used for quality evaluation of the seven kinds of organic acids in Lonicerae Flos from different germplasm and secoxyloganin.
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Objective To establish a method for determination the contents of six phendic acids in Mailuoning injection by HPLC at same time. Methods Separation was performed on a Kromasil-C18 (4.6 mm? 250 mm, 5 ?m) column with mobile phase consisting of 0.1% phosphoric acid-water and Acetonitrile with gradient elute at the flow rate of 1 mL/min. The UV detection wavelength was set at 327 nm and the column temperature was set at 25 ℃. The sample size was 20 ?L. Results The standard cures of neochlorogenic acid, chlorogenic acid, cryptochlorogenic acid, caffeic acid, 3,5-Dicaffeoylquinic acid, 3,4- Dicaffeoylquinic acid were linear within the contentration range of 0.010 90～0.544 8 ?g (r=0.999 9), 0.024 06～1.203 2 ?g (r =1), 0.011 06～0.552 8 ?g (r =1), 0.015 94～0.796 8 ?g (r =1), 0.009 104～0.455 2 ?g (r =1), 0.010 37～0.518 4 ?g (r=1) respectively. And the recovery rates of them were 101.06%, 100.22%, 101.54%, 99.42%, 100.21%, 101.65% respectively. Conclusion The method appeared to be simple, reliable, accurate and can be used to determine the contents of six phendic acids in Mailuoning injection.