CN107884495A - A kind of quick method for finding natural products effective substance - Google Patents
A kind of quick method for finding natural products effective substance Download PDFInfo
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- G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
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- G01N30/02—Column chromatography
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- G—PHYSICS
- G01—MEASURING; TESTING
- G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
- G01N30/00—Investigating or analysing materials by separation into components using adsorption, absorption or similar phenomena or using ion-exchange, e.g. chromatography or field flow fractionation
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Abstract
The present invention provides a kind of method that natural products effective substance is quickly found based on metabonomic analysis strategy, this method is that the reactive compound related to pharmacodynamic result is found out in the multi-variables analysis under being instructed based on pharmacodynamics, target compound is enriched with using UPLC DAD MS SPE, NMR and MS/MS data is then gathered again and Identification is carried out to target compound.The present invention is based on the multi-variables analysis under pharmacodynamics guidance, it is quick to find, it is enriched with and identifies the compound in crude natural product extracts with bioactivity, experimental period is short, the separation of Objective is carried out for the compound with bioactivity, enrichment and Structural Identification identification, it is with clearly defined objective, efficiently, it is different from the method for traditional discovery drug activity compound, plant material needed for avoiding is more, experimental period is grown, it is more to consume reagent, without target, the shortcomings of extracting low separation efficiency, suitable for quick, the efficient compound for finding and identifying that there is bioactivity in crude natural product extracts.
Description
Technical field
The invention belongs to analytical chemistry methods field, in particular it relates to the multivariable point under a kind of guidance based on pharmacodynamics
Analysis method, it is used for quickly discovery with reference to LC-MS-solid phase extraction concentration technology (LC-MS-SPE), targeting is enriched with and identifies day
Effective substance in right product crude extract, and using calophyllum inophyllum crude extract as research object, finding wherein to have reduces high cholesterol
The compound of blood stasis model mouse (high-fat diet induced obese mice, HF DIO) serum cholesterol activity.
Background technology
Cholesterol is widely present in animal body, is the indispensable important substance of animal tissue cell.Cholesterol is in blood
It is present in liquid in lipoprotein, plasma cholesterol levels can cause hypercholesterolemia higher than normal level, and this disease can increase
Add the risk for suffering from the diseases such as angiocardiopathy, atherosclerosis, hypertension and diabetes, there is very big threat to human health.
The most important medicine of norcholesterol at present, Statins, the side effects such as diabetes, myalgia, hepatic injury can be caused.Therefore, send out
Now new alternative medicine has extremely important meaning.Calophyllum inophyllum, belong to rose family Malus, its fruit is minimum and sour and astringent.At me
State, the history for being had more than one thousand years as the Chinese medicine for treating dysentery, indigestion and other metabolic diseases simply.Included in calophyllum inophyllum
Abundant polyphenol compound, there is very strong antioxidation activity, in addition, also have the function that to reduce serum cholesterol, but
The effective substance of this effect is not known.
Traditional natural drug research and development, general use first isolate and purify, carry out Identification of chemical structure afterwards, again to the group of purifying
Divide and carry out pharmacology, the pattern of pharmacodynamic study.Due to isolating and purifying with certain blindness for chemical composition, often expend big
Measure human and material resources and time, and the easily separation of duplicating property and Structural Identification, and the sterling compound obtained is without pre-
The awkward result of the bioactivity of phase.
The content of the invention
The present invention is based on the multivariable technique under pharmacodynamics guidance, with reference to LC-MS-solid phase extraction concentration technology
Have the hypercholesterolemia model for reducing high lipid food induction small in calophyllum inophyllum crude extract for quickly finding, being enriched with and identifying
The compound of mouse serum cholesterol activity, and thereby develop a set of combination pharmacodynamics and metabonomic analysis methods, for finding
The research strategy of the universality of effective substance in complicated natural products (Chinese medicine), to carry out wider Chinese drugs
The new drug development in basic research and natural products source provides technical support.
Combined highly effective liquid chromatogram (HPLC), PDAD (DAD), mass spectrum (MS), SPE (SPE) and
The method HPLC-DAD-MS-SPE/NMR of nuclear magnetic resonance (NMR) is to identify most there there is monomeric compound in COMPLEX MIXED objects system
One of efficacious prescriptions method.The present invention passes through this combination of HPLC-DAD-MS-SPE/NMR based on the multi-variables analysis under pharmacodynamics guidance
Technology, it is proposed that having in a kind of brand-new quick discovery, Objective enrichment and identification calophyllum inophyllum crude extract, which reduces serum courage, consolidates
The method of the effective substance of alcohol effect.
The invention provides following technical scheme to realize above-mentioned goal of the invention：
A kind of method that natural products effective substance is quickly found based on metabonomic analysis strategy, this method are to be based on medicine
The reactive compound related to pharmacodynamic result is found out in the multi-variables analysis that effect is learned under instructing, and utilizes UPLC-DAD-MS-SPE pairs
Target compound is enriched with, and is then gathered NMR and MS/MS data again and is carried out Identification to target compound.
According to described method, this method is synchronously to carry out pharmacological experiment and liquid prime number to same crude natural product extracts
According to collection.
According to described method, this method is according to pharmacological experiment result by the liquid prime number of crude natural product extracts according to progress
It is grouped and does multi-variables analysis and independent samples t test, the multi-variables analysis uses PCA, PLS-DA, OPLS-DA method, with
P-value in VIP in multivariate analysis model, p (corr) and independent samples t test is as Assessing parameters finding difference
Mutation amount.
According to described method, this method utilizes UPLC-DAD-MS-SPE GC-MSs enrichment target compound.
The present invention additionally provides and a kind of quickly finds natural products effective substance based on metabonomic analysis strategy simultaneously
Method, this method first carry out Plant crude extract extraction, then carry out crude extract under the data acquisition of liquid matter and pharmacodynamics guidance
Data analysis, then carry out the enrichment and Structural Identification identification of effective substance.
According to described method, wherein,
The described data analysis carried out crude extract under the data acquisition of liquid matter and pharmacodynamics guidance is by Plant crude extract
Collection liquid prime number evidence respectively, these data are divided into effectively group and invalid group according to pharmacodynamic experiment result, then they entered
Row PCA, PLS-DA analysis and independent samples t test；
The enrichment of described effective substance is obtained by the data analysis under being instructed based on pharmacodynamics with Structural Identification identification
Differential variable, pair carried out under mass spectrum guidance with the active related compound of serum cholesterol-lowering with UPLC-DAD-MS-SPE
Enrichment, their nuclear-magnetism and second order mses data is gathered, carry out Structural Identification or identification.
Compared with prior art, the advantage of the invention is that：
(1) human and material resources and time are saved：The present invention utilizes (to be surpassed based on liquid chromatography mass GC-MS by analytic type
Efficient liquid phase and level Four bar-flight time tandem mass spectrometer form) and nuclear magnetic resonance technique metabolism group research method conduct
A kind of analysis method studied COMPLEX MIXED objects system, and more than traditional separation and identification of means.
(2) purpose is clear and definite：With reference to calophyllum inophyllum crude extract pharmacodynamic results and its liquid prime number evidence multi-variables analysis (PCA,
PLS-DA) result, the SPECTROSCOPIC CHARACTERIZATION of the effective substance related to cholesterol-lowering activity is first found, is had again based on these SPECTROSCOPIC CHARACTERIZATIONs
Effective substance is enriched with Objective and Identification of chemical structure or identification.
(3) it is qualitative, fixed with two kinds of detection techniques of liquid nuclear magnetic resonance to be combined on analysis means using liquid chromatography mass
Function and complementarity are measured, the former has the quality determination work(of efficient separating capacity and higher detection sensitivity and high precision
Can, qualitative analysis is helped with reference to two level (multistage) ms fragment fingerprint characteristic, the latter includes abundant structural information, has very
Powerful qualitative ability and the more quantitation capabilities of universality and unbiasedness.
Brief description of the drawings
Fig. 1 is the extraction flow chart of calophyllum inophyllum crude extract.
Fig. 2 is the Pharmacological Results figure of calophyllum inophyllum crude extract.
Fig. 3 is calophyllum inophyllum crude extract liquid prime number according to multi-variables analysis result figure.
Fig. 4 is the solid phase extraction concentration and structure mirror of the compound in calophyllum inophyllum crude extract with norcholesterol drug effect activity
Determine identification process figure.
Fig. 5 is a kind of skill for the method that natural products effective substance is quickly found based on metabonomic analysis strategy of the present invention
Art route map.This figure is Figure of abstract.
Embodiment
Below in conjunction with the accompanying drawings, with embodiments of the invention come further illustrate the present invention essentiality content, but not with
This limits the present invention.The scope of the present invention is belonged to according to any improvement that the essence of the present invention is carried out to the present invention.
Embodiment 1：
Calophyllum inophyllum crude extract extraction flow (such as Fig. 1)：
Carbuncle Malus spectabilis (Malus ' Red jade ', be abbreviated as RJ), Hubei Chinese flowering crabapple (Malus hupehensis are taken respectively
(Pamp.) Rehd., be abbreviated as HR) and Huailai Malus spectabilis (Malus prunifolia (Willd.) Borkh., be abbreviated as PB) jelly
Dry fruit is real, is extracted by Fig. 1, crude extract in obtaining 12.
Calophyllum inophyllum crude extract pharmacodynamic experiment：
Embodiments of the invention with to more than 12 kinds of different calophyllum inophyllum crude extracts (RJE, RJD, RJB, RJEA, HRE,
HRD, HRB, HREA, PBE, PBEA, PBE20%, PBE60%) on the hypercholesterolemia model mice of high lipid food induction
Exemplified by carrying out serum cholesterol-lowering Activity Assessment, find wherein 6 kinds of calophyllum inophyllum crude extracts (RJEA, HRE, PBE, PBEA,
PBE20%, PBE60%) it can significantly reduce the serum cholesterol of hypercholesterolemia model mice, and other six kinds of extracts
(RJE, RJD, RJB, HRD, HRB, HREA) does not have significant difference then.Experimental method and result are as follows：
Experimental method：
1. 144 6 weeks big female mices similar in size body weight are randomly divided into 18 groups (every group 8), control group is small
Mouse (group 1,7 and 13) in whole experiment process over three months build always by feeding normal diet, remaining mouse feeding high lipid food
Vertical hypercholesterolemia model.
2. the hypercholesterolemia model mice that high lipid food in step 1 is induced is randomly divided into 15 groups, group 2,8 and 14
Mouse continues feeding high lipid food, and the mouse feeding high lipid food for organizing 3-6 adds 1% (w/w) carbuncle crab apple extract (respectively
RJE, RJD, RJB and RJEA), organize 9-12 mouse feeding high lipid food add 1% Hubei Chinese flowering crabapple extract (be respectively HRE, HRD,
HRB and HREA), organize 15-18 mouse feeding high lipid food add 1% Huailai crab apple extract (be respectively PBE, PBEA,
PBE20% and PBE60%), continue 2 weeks altogether.
3. after 2 weeks, by all mouse 12 hours on an empty stomach, with its heart blood is taken after urethane anesthetized mice, room temperature was coagulated
Serum is taken after blood, low-temperature centrifugation.
4. detect T-CHOL (Tc), LDL-C (LDL-c) and HDL in above serum
The concentration of cholesterol (HDL-c).
Experimental result (such as Fig. 2)：
1. it is higher than group 1,7 and 13 to Tc, LDL-c and HDL-c concentration difference conspicuousness of group 2,8 and 14 mice serums,
This shows that hypercholesteremia disease mouse model successfully constructs.
2. feeding contains RJEA, HRE, PBEA, the high lipid food mouse of PBE20% and PBE60% crude extracts and feeding are not
The high lipid food mouse of addition extract is compared, and the horizontal conspicuousnesses of serum T c reduce, and this shows RJEA, HRE, PBEA, PBE20%
The serum total cholesterol of hypercholesterolemia model mice is reduced with PBE60% energy conspicuousnesses.
3. feeding contains HRE, PBE, PBEA, the high lipid food mouse of PBE20% and PBE60% crude extracts does not add with feeding
The high lipid food mouse of extract is added to compare, the horizontal conspicuousnesses of serum LDL-c reduce, and this shows HRE, PBE, PBEA, PBE20%
The serum LDL cholesterol of hypercholesterolemia model mice is reduced with PBE60% energy conspicuousnesses.
It is synthesis result 1,2 and 3 the main reason for causing hypercholesterolemia according to report higher Tc and/or LDL-c
Show RJEA, HRE, PBE, PBEA, PBE20%, PBE60% can improve the hypercholesteremia of high lipid food obesity-induced mice
Disease.
Data analysis under the data acquisition of liquid matter and pharmacodynamics guidance：
Collection liquid prime number evidences will be distinguished by 12 kinds of calophyllum inophyllum crude extracts above, divide these data according to pharmacodynamic experiment result
For effective group (RJEA, HRE, PBE, PBEA, PBE20%, PBE60%) and invalid group (RJE, RJD, RJB, HRD, HRB,
HREA), PCA, PLS-DA analyses and independent samples t test then are carried out to them, it was found that 22 with reducing hypercholesteremia
The related Differential variable of disease model mice serum cholesterol activity (corresponding 10 compounds).Experimental method and result are as follows：
Experimental method：
1. take 12 kinds of calophyllum inophyllum crude extracts of a certain amount of (proportional to mouse intake) respectively, be dissolved in methanol, be vortexed, from
The heart, supernatant is taken to be transferred to liquid glass bottle.
2. liquid matter data acquisition is by UPLC (Agilent 1290, USA) combination micrOTOF-Q IImass
What spectrometer (Bruker, Germany) was completed, each sample gathers positive and negative ion mode data respectively.
3. carry out peak identification, peak match and retention time correction with ' XCMS ' packet to handle.
4. positive and negative ion mode data is grouped according to pharmacodynamic experiment result, carry out independent samples t test and PCA and
PLS-DA is analyzed.
5. select the variable importance projection (VIP) in PLS-DA models, Pearson correlation coefficients (p (corr)) and independence
P value (p-value) in sample t-test is used as differentiation factor, will simultaneously be present in positive and negative ion pattern and meet above-mentioned three
Individual criterion (VIP>1.0,|p(corr)|>0.7 and p-value<0.05) variable is as with reducing hypercholesterolemia mould
The related Differential variable of type mice serum hypocholesterolemic activity.
Experimental result：
1. liquid chromatography mass spectrometric gathers each 12 groups of positive and negative ion mode data.
2. 1380 (positive ion modes) and 926 (negative ion mode) individual variables (m/z-RT) are respectively obtained after pretreatment.
3.PCA analysis results are respectively such as Fig. 3 A and 3B.Effective group and invalid group under two kinds of ion modes as can be seen from Figure
There is obvious distribution trend.
4.PLS-DA analysis results are respectively such as Fig. 3 C and 3D.As can be seen from Figure PLS-DA analysis positive ion mode and bear from
Effectively group and invalid group can be distinguished under subpattern more significantly.
5. based on three differentiation factors, criterion (VIP is met>1.0,|p(corr)|>0.7 and p-value<
0.05) Differential variable 22 (corresponding 10 compounds) under two kinds of ionization modes simultaneously and be present.
The enrichment of effective substance identifies with Structural Identification：
The Differential variable obtained by data analysis under being instructed based on pharmacodynamics, to 10 and drop serum courage under mass spectrum guidance
The related compound of sterol activity is enriched with UPLC-DAD-MS-SPE, is gathered their nuclear-magnetism and second order mses data, is entered
Row Structural Identification or identification.Experimental method and result are as follows：
Experimental method：
It is pair active related with reduction serum cholesterol 1. instruct the Differential variable that lower data analysis obtains based on pharmacodynamics
10 compounds be enriched with using UPLC-DAD-MS-SPE, after enrichment, solid phase extraction column is dried through nitrogen, and use is deuterated
Methanol elutes target compound.
2. the target compound afforded more than gathers core on Bruker AVANCE 800III spectrometer
Magnetic chart is composed；Second order mses data are gathered on micrOTOF-Q II mass spectrometer.
Experimental result：
Be enriched with obtained 10 compounds through nuclear-magnetism and second order mses data authentication be citric acid (1), p-Coumaric Acid (2),
Hyperoside (3), myricetin (4), naringenin (5), Quercetin (6), Kaempferol (7), gentiamarin (8), ursolic acid (9) and 8-
Table loganic acid (10).
Document report is to wherein 6 compounds, Hyperoside (3), myricetin (4), naringenin (5), Quercetin (6), mountain
How phenol (7) and ursolic acid (9) carry out pharmaceutical research respectively, and display, which has, reduces serum cholesterol activity.
Claims (6)
- A kind of 1. method that natural products effective substance is quickly found based on metabonomic analysis strategy, it is characterised in that this method It is that the reactive compound related to pharmacodynamic result is found out based on the multi-variables analysis under pharmacodynamics guidance, utilizes UPLC-DAD- MS-SPE is enriched with to target compound, is then gathered NMR and MS/MS data again and is carried out Identification to target compound.
- 2. according to the method for claim 1, it is characterised in that this method is that same crude natural product extracts are synchronously carried out Pharmacological experiment and liquid matter data acquisition.
- 3. according to the method for claim 1, it is characterised in that this method is thick by natural products according to pharmacological experiment result The liquid prime number of extract according to being grouped and do multi-variables analysis and independent samples t test, the multi-variables analysis using PCA, PLS-DA, OPLS-DA method, with the VIP in multivariate analysis model, the p-value in p (corr) and independent samples t test As Assessing parameters to the variable that finds differences.
- 4. according to the method for claim 1, it is characterised in that this method is rich using UPLC-DAD-MS-SPE GC-MSs Collect target compound.
- A kind of 5. method that natural products effective substance is quickly found based on metabonomic analysis strategy, it is characterised in that this method Plant crude extract extraction is first carried out, crude extract is then subjected to the data analysis under the data acquisition of liquid matter and pharmacodynamics guidance, then The enrichment and Structural Identification for carrying out effective substance identify.
- 6. according to the method for claim 5, it is characterised in that：The described data analysis carried out crude extract under the data acquisition of liquid matter and pharmacodynamics guidance is to distinguish Plant crude extract Collection liquid prime number evidence, these data are divided into effectively group and invalid group according to pharmacodynamic experiment result, then they carried out PCA, PLS-DA are analyzed and independent samples t test；The enrichment of described effective substance and the difference that Structural Identification identification is obtained by by the data analysis under being instructed based on pharmacodynamics Mutation amount, a pair compound related to serum cholesterol-lowering activity is enriched with UPLC-DAD-MS-SPE under mass spectrum guidance, Their nuclear-magnetism and second order mses data is gathered, carries out Structural Identification or identification.
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Cited By (2)
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| CN109632860A (en) * | 2019-01-15 | 2019-04-16 | 中国科学院昆明植物研究所 | A kind of method of monomeric compound structure in parsing mixture |
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Application publication date: 20180406 |