Rapid Screening of Active Components with an Osteoclastic Inhibitory Effect in Herba epimedii Using Quantitative Pattern–Activity Relationships Based on Joint-Action Models
Abstract
:1. Introduction
2. Results and Discussion
2.1. Model Comparison
2.2. Chromatographic Profile of Herba epimedii and Feature Extraction
2.3. Similarity Analysis of Extracted Features
2.4. Inhibition Activity to RAW264.7
2.5. Results of Data Processing
2.6. Validation of Selected Components and Compounds
3. Materials and Methods
3.1. Reagents and Materials
3.2. Sample Preparation
3.2.1. Preparation of Standard Mixtures for Model Comparisons
3.2.2. Preparation of Herba epimedii Pairwise Samples
3.3. Apparatus and Analytical Conditions
3.3.1. Chromatographic Analysis
3.3.2. Q-TOF/MS Analysis
3.4. Activity Test
3.5. Theoretical Basis of Data Analysis
3.5.1. Joint-Action Models
3.5.2. Cassette-Number Evaluation of the Olmstead Model
3.5.3. Good2bad Value Analysis Based on Monte Carlo Sampling
3.6. Bioactive-Component Screening Procedure and Parameter-Setting
3.6.1. Feature Extraction from Chromatographic Profile
3.6.2. Obtain UV Spectrum of Each Compound and Cluster Analysis
3.6.3. Construct Quantitative Pattern–Activity Model Based on Subsets
3.6.4. Good2bad Analysis
3.6.5. Verification
4. Conclusions
Supplementary Materials
Acknowledgments
Author Contributions
Conflicts of Interest
References
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Sample Availability: Not available. |
Standards | Name | EC5 | EC10 | EC20 | EC30 | EC40 | EC50 |
---|---|---|---|---|---|---|---|
1 | epimedin A | 8.11 | 41.00 | 238.09 | 766.50 | 1998.72 | 4816.47 |
2 | epimedin B | 7.14 | 19.86 | 60.32 | 126.22 | 231.21 | 402.92 |
3 | epimedin C | 0.02 | 0.52 | 18.53 | 199.07 | 1394.17 | 8318.58 |
4 | icariin | 0.91 | 3.24 | 12.80 | 31.91 | 67.48 | 134.17 |
5 | baohuoside I | 13.77 | 21.32 | 34.26 | 46.95 | 60.79 | 77.06 |
6 | icartin | 1.90 | 4.73 | 12.73 | 24.56 | 42.09 | 69.02 |
No. a | M− | RT (min) | Data Source | Model | Compounds |
---|---|---|---|---|---|
6 | 448.1861 | 1.68 | DAD | CA | NA b |
8 | 609.0456 | 1.80 | DAD | CA | NA |
11 | 564.4197, 627.4082 | 2.39 | TIC | RA/CA | NA |
33 | 661.2183, 724.2124 | 5.12 | TIC | RA | Icarisoside B |
50 | 659.2383, 722.2349 | 7.16 | TIC | RA | 2″-O-Rhamnosyl icariside II |
56 | 675.2338, 738.2297 | 6.94 | DAD | Olmstead | Sagittatoside A |
57 | 659.2383, 722.2349 | 7.04 | DAD | CA | 2″-O-Rhamnosyl icariside II |
60 | 717.2413, 780.2374 | 7.50 | DAD | RA | NA |
67 | 513.1794, 576.1794 | 7.90 | DAD | Olmsted/CA/PLS | Baohuoside-I |
Mixtures b | Standards (μg/mL) a | |||||
---|---|---|---|---|---|---|
1 | 2 | 3 | 4 | 5 | 6 | |
1 | EC5 | EC10 | EC20 | EC30 | EC40 | EC50 |
2 | EC10 | EC30 | EC50 | EC5 | EC20 | EC40 |
3 | EC20 | EC50 | EC10 | EC40 | EC5 | EC30 |
4 | EC30 | EC5 | EC40 | EC10 | EC50 | EC20 |
5 | EC40 | EC20 | EC5 | EC50 | EC30 | EC10 |
6 | EC50 | EC40 | EC30 | EC20 | EC10 | EC5 |
7 | EC50 | EC50 | EC50 | EC50 | EC50 | EC50 |
8 | EC5 | EC5 | EC5 | EC5 | EC5 | EC5 |
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Yuan, X.-Y.; Wang, M.; Lei, S.; Yang, Q.-X.; Liu, Y.-Q. Rapid Screening of Active Components with an Osteoclastic Inhibitory Effect in Herba epimedii Using Quantitative Pattern–Activity Relationships Based on Joint-Action Models. Molecules 2017, 22, 1767. https://doi.org/10.3390/molecules22101767
Yuan X-Y, Wang M, Lei S, Yang Q-X, Liu Y-Q. Rapid Screening of Active Components with an Osteoclastic Inhibitory Effect in Herba epimedii Using Quantitative Pattern–Activity Relationships Based on Joint-Action Models. Molecules. 2017; 22(10):1767. https://doi.org/10.3390/molecules22101767
Chicago/Turabian StyleYuan, Xiao-Yan, Meng Wang, Sheng Lei, Qian-Xu Yang, and Yan-Qiu Liu. 2017. "Rapid Screening of Active Components with an Osteoclastic Inhibitory Effect in Herba epimedii Using Quantitative Pattern–Activity Relationships Based on Joint-Action Models" Molecules 22, no. 10: 1767. https://doi.org/10.3390/molecules22101767