Spectrum-effect Relationship Research Articles

Screening Anti-Rheumatoid Arthritis Synovitis Effective Ingredients of Total Flavonoid From Artemisia argyi Folium Based on Spectrum-Effect Relationship.

Flavonoids are the main nonvolatile component responsible for the anti-rheumatoid arthritis (RA) synovitis activities of Artemisia argyi Folium. However, the effective ingredient remains unidentified. Spectrum-effect relationships analysis was a reliable and efficient strategy for herbal effective ingredient discovery. This study aimed to screen the effective ingredients within the total flavonoid from Artemisia argyi Folium (TFAA) that exhibit anti-RA synovitis activities based on spectrum-effect relationship. TFAA was obtained through ethanol extraction and subsequent purification with D101 resin from 15 distinct batches of Artemisia argyi Folium. The fingerprint of TFAA was established using HPLC, and its efficacy against RA synovitis was evaluated by determining the inhibition rate of nitric oxide (NO) on MH7A synovioblast induced by TNF-α. Common peaks were identified using HPLC-MS/MS and authentic standards. The spectrum-effect relationships between the fingerprints and efficacy were analyzed by gray relational analysis (GRA), canonical correlation analysis (CCA), and partial least squares regression analysis (PLSR) to pinpoint the peaks responsible for the anti-RA synovitis activity, and the results were further verified by invitro anti-RA synovitis experiments and molecular docking studies. The fingerprint revealed 14 common peaks, and 12 compounds were identified, including four caffeoylquinic acids and eight flavonoids. Among them, five flavonoids-X10 (hispidulin), X11 (jaceosidin), X12 (centaureidin), X13 (eupatilin), and X14 (casticin)-were highly relevant to anti-RA synovitis activity. Verification experiments confirmed their inhibitory effect on NO production and cytokine secretion in MH7A cells, showing anti-RA synovitis potential, which was consistent with the established spectrum effect relationship. The underlying mechanism might be related to the inhibition of iNOS. Hispidulin, jaceosidin, centaureidin, eupatilin, and casticin were the key effective ingredient of TFAA responsible for its anti-RA synovitis effects. These compounds can serve as quality control markers for Artemisia argyi Folium and as lead compounds for anti-RA synovitis treatment.

Cremastrae Pseudobulbus Pleiones Pseudobulbus (CPPP) Against Non-Small-Cell Lung Cancer: Elucidating Effective Ingredients and Mechanism of Action

Cremastrae Pseudobulbus Pleiones Pseudobulbus (CPPP) is derived from the dried pseudobulb of the orchid family plants Cremastra appendiculata (D.Don) Makino, Pleione bulbocodioides (Franch.) Rolfe, or Pleione yunnanensis Rolfe, and has the properties of clearing heat, detoxification, resolving phlegm, and dispersing nodules. It is frequently used for the treatment of various malignant tumors in clinical practice, especially lung cancer. CPPP is divided into two commercial specifications in the market, Maocigu (MCG) and Bingqiuzi (BQZ). However, owing to a lack of appropriate research strategies, the active ingredients and molecular mechanisms involved have not yet been clarified. This study intended to discover the combination of effective anti-lung-cancer ingredients in CPPP and explore their potential mechanisms of action. In this study, UHPLC-MS fingerprints of MCG and BQZ were established separately. Inhibitory effects on the proliferative viability and migratory ability of A459 and H1299 cells were evaluated as pharmacodynamic indicators. GRA and BCA were used to determine spectrum–effect relationships. Next, the identification and analysis of components of drug-containing serum were performed using UHPLC-Q-Exactive Orbitrap MS. Then, the results of the two analyses were combined to jointly screen out the anti-lung-cancer candidate active monomers of CPPP, and their in vitro activities were verified. Afterward, all effective ingredient combinations of MCG (MCGC) and BQZ (BQZC) were prepared according to their contents in the original medicinal materials. Their anti-lung-cancer activities in vitro and in vivo were compared and verified. Finally, we used the human lung cancer cell line A549 and the Lewis tumor xenograft model to investigate how BQZC would influence autophagy and apoptosis processes and the mechanisms involved. Overall, 11 predominant anti-lung-cancer active ingredients from CPPP were screened. Next, MCGC and BQZC were prepared according to their contents in the original medicinal materials, respectively, and their anti-tumor effects were equivalent to those of the original materials in vitro and in vivo. We found that BQZC could inhibit lung cancer cell growth and induce protective autophagy and apoptosis in lung cancer cells by activating the AMPK–mTOR–ULK1/BMF signaling pathway. These results provide important evidence for the clinical application and deep development of CPPP against tumors.

Spectrum-effect relationship between HPLC fingerprints and antioxidant activities of Bletilla striata

Bletilla striata is a perennial herb that was first published in Shennong’s Classic of the Materia Medica, pharmacological studies have shown that it has the activities of promoting wound healing, anti-inflammatory and antioxidant. However, the relationship between the antioxidant activity and the chemical composition of Bletilla striata is still unclear. In this paper, the chemometric method was used to construct the spectral effect relationship between the fingerprints of 20 batches of Bletilla striata extracts from different origins and their in vitro antioxidant activities. The results showed that the chemical composition of the samples from different sources varied significantly, while the samples from Shaanxi and Hubei provinces were of relatively better quality. Among the 10 common peaks, coelonin, gymnoside IX and dactylorhin A were considered to be significantly correlated with the antioxidant activity of Bletilla striata. The results of this study will provide a basis and further insights for the quality evaluation and quality control of Bletilla striata.

Identifying the active antioxidant ingredients in Arisaema Cum Bile aqueous extract on the basis of spectrum-effect relationships

At present, the research on Arisaema Cum Bile mainly focuses on the analysis of its components and changes in pharmacological effects. The chemical composition of the water extract, the material basis and mechanism of its anti-oxidation and anti-febrile convulsion are still unclear. In this study, fingerprint-pharmacological relationships were used to determine the pharmacodynamic and pharmacological material basis of the antioxodant effects of Arisaema Cum Bile aqueous extract. MethodsThe High Performance Liquid Chromatography (HPLC) fingerprint of the aqueous extract of Arisaema Cum Bile was established by determining the common peaks, recording the peak areas and evaluating the similarities between different batches. Moreover, the antioxidant capacity of each batch of processed Arisaema Cum Bile extracts was determined, and spectrum-effect relationship analysis and screening were conducted on the basis of the fingerprint. The antioxidant activities of the Arisaema Cum Bile aqueous extract ingredients were verified by evaluating the isolated compounds. ResultsThe HPLC fingerprints of 15 batches of aqueous extracts of Arisaema Cum Bile aqueous extracts were established via ultraviolet (UV) and evaporative light scattering detection methods. There was a total of 22 common peaks, 11 of which were identified as uracil, hypoxanthine, xanthine, uridine, guanosine, adenosine, shaftoside, isoschaftoside, taurohyodeoxycholic acid, taurochenodeoxycholic acid and glycinechenodeoxycholic acid. Spectrum-effect relationship analysis revealed that shaftoside, isoschaftoside, taurochenodeoxycholic acid and glycochenodeoxycholic acid may be the active antioxidant ingredients in this extract, which was verified since all four ingredients displayed dose-dependent antioxidant effects when tested individually. ConclusionA fingerprint of the aqueous extract of Arisaema Cum Bile aqueous extract was established, the antioxidant capacities of the extracts were measured, and the active antioxidant ingredients were identified through spectrum-effect relationship analysis.

Based on Spectrum-Effect Relationship, Network Pharmacology, and Molecular Docking, the Material Basis and Mechanism of Antioxidant Effect of Miao Medicine Indigofera stachyoides Lindl Were Studied.

Indigofera stachyoides Lindl (IS.Lindl, Xuerensen in Chinese) is a traditional medicine frequently utilized by ethnic minorities; nevertheless, the chemicals responsible for these effects have not been identified. Ultraperformance liquid chromatography (UPLC) was utilized to establish the fingerprints of various origins. Free radical scavenging in 1,1-diphenyl-2-trinitrophenylhydrazine (DPPH) and 2,2-biazobis(3-ethyl-phenylpropylthiazole-6-sulfonate) diammonium salt (ABTS) assays was used to evaluate the antioxidant activity. Partial least-squares regression analysis (PLSR) and gray correlation analysis (GRA) were utilized to determine the spectral-effect relationship in order to screen the antioxidant pharmacodynamic components. The corresponding targets were obtained from Traditional Chinese Medicine Systems Pharmacology (TCMSP) and Integrated Traditional Chinese Medicine (ITCM). Disease-related targets for antioxidants were collected from GeneCards and Online Mendelian Inheritance in Man (OMIM) databases. The PPI interaction network analysis, GO enrichment analysis, and KEGG pathway analysis were established using the online analysis platform, and Autodock software assisted in aligning the components with important targets. The fingerprint profile revealed 32 common peaks, and eight standards were identified using standard comparison, with similarity ranging from 0.920 to 0.995. The primary antioxidant components include proanthocyanidin B1, epicatechin, and proanthocyanidin B3. Important targets include EGFR, CASP3, IL6, PTGS2, and TNF. Important signaling pathways include the AGE-RAGE signaling pathways in diabetic complications, the MAPK signaling pathway, the IL-17 signaling pathway, and the pathways in cancer. The results of molecular docking technology showed that the main active ingredients of the drug could bind well to the core target. In this study, we successfully established the spectral-effect relationship of IS.Lindl and clarified the effective substances of IS.Lindl. Through network pharmacology and molecular docking methods, it was clear that IS.Lindl plays an antioxidant role through multicomponent, multitarget, and multipathway synergy.

Screening immunomodulatory Q-markers in Astragali Radix based on UHPLC-QTOF-MS analysis and spectrum-effect relationship.

Astragali Radix (AR) is one of the famous traditional Chinese medicines (TCMs) for boosting immunity, whereas the quality markers (Q-markers) of AR have not been clearly researched. The immunomodulatory activities of the bioactive extractions and components were evaluated by NO inhibition rate; phagocytic index; IL-10, TNF-α, IL-1β, and IL-6 cytokines in RAW264.7 cells; and the relative proliferation rate of spleen cells. The total saponins (TS) and the grade 2 (Xiaoxuan, XX) of AR showed the strongest immunomodulatory activities. At the concentration of 40 μg/mL, the TS increased spleen cells proliferation by 48.0% and upregulated the level of IL-1β and IL-6. Cytokines in the XX-treated group were at least 1.6 times higher than the control group. A total of 190 common peaks were detected in AR by ultrahigh-performance liquid chromatography coupled with quadrupole-time-of-flight mass spectrometry (UHPLC-QTOF-MS). The multivariate statistical analyses revealed that 41 compounds were positively correlated with immune responses, and bioactive compounds were verified by using RAW264.7 cell assay. Subsequently, the contents of six compounds in different commercial grades were determined, and the results showed the same trend in contents and activities. Finally, calycosin-7-O-β-D-glucoside, astragaloside IV, astragaloside II, astragaloside I, isomucronulatol-7-O-glucoside, and 9,10-dimethoxypterocarpan-3-O-glucoside were screened out as immunomodulatory Q-markers of AR.

Anti-LSSDS pharmacological components identification of YuHuangLian based on the combination of spectrum-effect analysis and network pharmacology as well as molecular docking.

This research aimed to investigate the pharmacological components for liver stagnation and spleen deficiency syndrome (LSSDS) of Evodia rutaecarpa (also called Yu HuangLian [YHL]) by exploring the spectrum-effect relationship between fingerprints and pharmacological actions. The fingerprints of 17 batches of YHL with different preparation conditions according to Box-Behnken Design were generated and analyzed to identify the common peaks by HPLC and FT-IR. Vasoactive intestinal peptide (vip), substance P, and 5-HT levels in colon sample were measured by ELISA. Gray degree correlation and orthogonal partial least squares were employed to explore the correlation degree between components and pharmacologic activity. The presumed pharmacological components were further confirmed by network pharmacology, molecular docking, and qRT-PCR. The columbamine, jatrorrhizine, coptisine, berberine, rutecarpine, and evodiamine of the 14 common peaks in HPLC fingerprints were significantly correlated with the pharmacological indexes. Similarly, there was a strong correlation with -OH, δNC-H, and νC-O-C of the 10 common peaks in FT-IR fingerprints. PTGS2 and CHRM3 were the main targets intervening LSSDS, and the presumed pharmacological components could markedly increase the expression of CHRM3 and obviously reduce the expression of PTGS2 compared with the model group.

Shenqi Pill alleviates acetaminophen-induced liver injury: a comprehensive strategy of network pharmacology and spectrum-effect relationship reveals mechanisms and active components

BackgroundAcetaminophen (APAP), commonly used for its antipyretic and analgesic properties, can cause severe liver injury or even acute liver failure when overdosed. However, the options for treating APAP-induced liver toxicity are limited. Shenqi Pill (SQP), a traditional Chinese herbal formula, has shown effectiveness in treating various liver ailments. SQP consists of cinnamon, aconite, rehmannia, cornus, peony bark, Chinese yam, poria, and alisma in a ratio of 1:1:8:4:3:4:3:3. However, the mechanisms and active components of SQP that counteract drug-induced liver injury (DILI) are not well understood. PurposeThis study aimed to explore the protective effects of SQP against APAP-induced liver injury in both laboratory and animal settings. It seeks to identify the active components and potential mechanisms by which SQP targets mitochondria to alleviate liver damage. MethodsA mouse model with APAP-induced liver injury was established to assess SQP's therapeutic impact. This study then analyzed the components of SQP using UPLC-Q-TOF-MS in both in vivo and in vitro environments. Network pharmacology and the GEO database helped predict potential pathways and targets. Potential active components were identified through spectrum-effect relationship analysis and validated their efficacy using Seahorse assays and molecular docking. ResultsTreatment with SQP significantly reduced liver dysfunction, tissue damage, lipid metabolic disruptions, and inflammation caused by APAP in mice. In cellular tests, SQP-treated serum notably enhanced mitochondrial function, maintained membrane potential, decreased ROS levels, and prevented mitochondrial permeability transition pore opening. Biochemically, SQP reversed the suppression of p-AMPK, p-ACC, CPT1, and ACADM expression caused by APAP overdose. This study identified 97 in vitro and 24 in vivo components of SQP, with eight showing significant mitochondrial benefits. Molecular docking studies suggest that fuziline and paeoniflorin could activate AMPK. ConclusionSQP effectively mitigates APAP-induced liver injury by enhancing mitochondrial function via the AMPK-ACC-CPT1-ACADM pathway. Moreover, this study introduces a novel strategy for analyzing the relationship between the chemical and pharmacological properties of drug-containing serum, successfully identifying compounds with mitochondrial activity. Fuziline and paeoniflorin, in particular, emerge as promising mitochondrial protectants and warrant further investigation. This research underpins the development of innovative treatments for DILI using SQP and its components.

Chemometric-based analysis and bioassay guided identification of potent compounds with intestinal motility promoting effects from Dalitong Granules

Ethnopharmacological relevanceDalitong Granules (DLT), a potent Traditional Chinese Medicine known for its ability to promote gastrointestinal motility, is widely used in clinical practice for the treatment of Functional Dyspepsia (FD). Despite the remarkable clinical efficacy of DLT, the specific components responsible for its effectiveness remains unclear. Aim of the studyThe study aimed to identify potential active ingredients of DLT for treating FD through spectrum-effect relationship analysis, multivariate statistical analysis and network pharmacology analysis. The efficacy of these identified compounds was subsequently validated using the zebrafish intestinal peristalsis model. Materials and methodsThe fingerprints of various solvent-extracted DLT were analyzed using high performance liquid chromatography coupled with tandem high-resolution mass spectrometry. The intestinal motility-promoting activities of DLT extracted by different solvents were evaluated through an intestinal propulsion test in mice. Potential therapeutic substances in DLT for treating FD were screened via chemometric analysis based on spectrum-effect relationship analysis. The correlation between the intensity of common peaks in the total ion chromatogram and the pharmacodynamic indices was assessed using multivariate statistical analysis. Additionally, given the complexity of Traditional Chinese Medicine, which comprises multiple components and targets, a network pharmacology analysis was performed to investigate the potential active ingredients in DLT. Finally, the pharmacological effects of these compounds in DLT were validated using a zebrafish intestinal motility model. ResultsThrough spectral-effect relationships analysis and network pharmacology analysis, it was determined that ten ingredients in DLT contribute to the promotion of intestinal motility. In a zebrafish intestinal motility model, it was observed that eight chemicals (excluding tetrahydropalmatine) demonstrate favorable activity of promoting gastrointestinal motility. These findings suggest that these ingredients may serve as potential therapeutic agents for improving gastric motility disorders. ConclusionsThis study employed spectral-effect relationship and network pharmacology analysis to identify the active ingredients in DLT. The findings were then validated using a zebrafish intestinal peristalsis model. These results provide a scientific foundation for the clinical application of DLT as a key traditional herbal formula for managing FD.

Deciphering the anti-diabetic potential of Dipsacus asperoides root: Identification of active compounds and quality assessment

The plant Dipsacus asperoides C. Y. Cheng et T. M. A., has been traditionally utilized as a medicinal plant in China due to its roots known as “Dipsaci Radix”. It is suggested that Dipsaci Radix exhibits antihyperglycemic, hypolipidemic, and antioxidant properties, along with down-regulating effects on advanced glycation end-products (AGEs) formation. However, there are currently no reliable reports on the effective components derived from Dipsaci Radix for anti-diabetes. In this study, the methanol extract and its corresponding ethyl acetate (EA) fraction of Dipsaci Radix were investigated as potential natural sources of antidiabetic agents and antioxidants by in vivo methods. The existence of phenolic components in extract and fraction enhances their antioxidant and antidiabetic properties. This is evidenced by the fact that all isolated phenolic compounds exhibited such properties, with half of them (Compound 2, 4, 5, 8, 10) displaying multidirectional inhibitory effects. Quality evaluation of these active components using high performance liquid chromatography-ultraviolet (HPLC-UV) technology combined with grey relational analysis provides further information regarding the spectrum-effect relationship between active components and their activities. Among them, the presence of the active ingredient “5-O-caffeoylquinic acid” significantly contributes to the antidiabetic and antioxidant properties of Dipsaci Radix. This holds promising applications in traditional health products and cosmeceuticals.

Optimization and Spectrum-Effect Analysis of Ultrasonically Extracted Antioxidant Flavonoids from Persicae Ramulus.

The objectives of this study were to optimize the ultrasonic-assisted flavonoid extraction process from PR and to establish fingerprints in order to analyze the spectrum-effect relationship of antioxidant activity. The ultrasonic-assisted flavonoid extraction process from PR was optimized using RSM, and the fingerprints of twenty-eight batches of flavonoids from PR were established using UHPLC. Meanwhile, the in vitro antioxidant activity of PR was evaluated in DPPH and ABTS free radical-scavenging experiments. Then, the peaks of the effective antioxidant components were screened using the spectrum-effect relationships. The results show that the optimal extraction yield of flavonoids from PR was 3.24 ± 0.01 mg/g when using 53% ethanol, a 1:26 (g/mL) solid-liquid ratio, and 60 min of ultrasonic extraction. Additionally, the clearance of two antioxidant indices by the flavonoids extracted from PR had different degrees of correlation and showed concentration dependence. Simultaneously, the similarity of the UHPLC fingerprints of twenty-eight batches of PR samples ranged from 0.801 to 0.949, and four characteristic peaks, namely peaks 4, 12, 21, and 24, were screened as the peaks of the components responsible for the antioxidant effect of PR using a GRA, a Pearson correlation analysis, and a PLS-DA. In this study, characteristic peaks of the antioxidant effects of PR were screened in an investigation of the spectrum-effect relationship to provide a scientific basis for the study of pharmacodynamic substances and the elucidation of the mechanism of action of the antioxidant effect of PR.

Revealing the potential hypoglycaemic ingredients of Terminalia chebula Retz. by spectrum–effect relationship combining molecular docking and experimental validation

Terminalia chebula Retz. is commonly used in the treatment of diabetes, but its specific ingredients and hypoglycaemic mechanisms remain unclear. In this study, spectrum-effect relationships between common peaks of fingerprint and DPPH, ABTS, PTP1B, α-glucosidase, were used to screen six compounds as the potential hypoglycemic ingredients. Molecular docking studies were conducted on chebulagic acid, chebulinic acid and punicalagin, which were identified by reference standard, revealing the potent in teractions between these bioactive substances and the PTP1B, α-glucosidase protein. Additionally, the cellular level results showed that punicalagin displayed stronger inhibition of PTP1B and α-glucosidase, with IC50 values of 0.0236 and 0.335 μg/mL, respectively, while improving glucose consumption and intracellular glycogen content of insult-resistant L6 muscle cell, and the hypoglycemic effect was achieved by activating the PI3K/AKT signaling pathway. This study demonstrated that T. chebula has the potential to become a hypoglycemic functional food, and offers a strategy for characterization hypoglycemic ingredients.

Comprehensive quality evaluation of Lysimachia christinae Hance via fingerprint, spectrum-effect relationship, and quantitative analyses of multiple components by single marker.

Lysimachia christinae Hance (LCH) is a traditional medicine used to treat gallstone disease and cholecystitis. Despite its known anti-inflammatory and choleretic effects, its quality has not been extensively evaluated. In this study, we aimed to establish a reliable quality evaluation method for LCH via fingerprint, spectrum-effect relationship, and quantitative analyses of multicomponents by a single marker (QAMS). First, the fingerprints and anti-inflammatory and choleretic activities of 14 LCH batches were determined. Then, the gray relation analysis method was used to analyze the peak areas of the fingerprint profile and pharmacodynamic data. Subsequently, the characteristic peaks were tentatively identified using high-performance liquid chromatography-quadrupole time-of-flight mass spectrometry. Finally, rutin was selected as the internal reference material, and QAMS was used to analyze the LCH components. Pharmacodynamic experiments confirmed that LCH exerted anti-inflammatory and choleretic effects. Moreover, 15 flavonoids related to the anti-inflammatory and choleretic effects of LCH were identified. Notably, relative error percentage between the QAMS and external standard method was less than 5%. This study successfully established a comprehensive evaluation method for the qualitative and quantitative analyses of LCH.

Comparative study on metabolite variations of two rose teas by plant metabolomics and revealing their skin-whitening candidates by spectrum-effect relationship analysis.

Rosa rugosa var. plena Rehd (CBR) and Rosa chinensis cv. "JinBian" (JBR) are two common species used in rose tea among different original species. CBR, the officially documented original plant of the rose species for food and medicinal purposes, is more costly than JBR. With increasing demand for different rose teas, it is meaningful to compare the chemical constituents for their quality control and reveal their skin-whitening components that will provide in-depth insights for the expansion of the rose tea industry. This study aims to reveal the chemical variances between CBR and JBR and determine their skin-whitening components. A strategy obtained by combining MS-based plant-metabolomics with spectrum-effect relationship analysis has been proposed for unveiling chemical differences between CBR and JBR and further exploring their potential skin-whitening components. A total of 2030 metabolites were found that revealed considerable differences between CBR and JBR. The results of bioactivity assay demonstrated that JBR exhibited stronger tyrosinase inhibition activity than CBR. Six potential skin-whitening compounds (di-O-galloyl-HHDP-glucoside, tri-O-galloyl-HHDP-glucoside, spiraeoside, quinic acid, rugosin A, and 1,2,3,6-tetra-O-galloyl-glucose) were discovered as potential tyrosinase inhibitors, via spectrum-effect relationship analysis. This is the first time that di-O-galloyl-HHDP-glucoside, tri-O-galloyl-HHDP-glucoside, rugosin A, and 1,2,3,6-tetra-O-galloyl-glucose have been reported with tyrosinase inhibitory activity. Additionally, molecular docking analysis was used to reveal the inhibition mechanism of these compounds toward tyrosinase. The finding of this study will be of great importance for the quality control of the two types of rose teas, and the revealed active ingredients will provide in-depth insights for the expansion of the rose tea industry.

Spectrum-effect relationship between HPLC fingerprint and hypoglycemic of litchi leaves (Litchi chinensis Sonn) in vitro.

Litchi chinensis Sonn (Litchi) has been listed in the Chinese Pharmacopeia, and is an economically and medicinally valuable species within the family Sapindaceae. However, the material basis of its pharmacological action and the pharmacodynamic substances associated with its hypoglycemic effect are still unclear. The predominant objective of this study was to establish the fingerprint profile of litchi leaves and to evaluate the relationship between the components of the high-performance liquid chromatography (HPLC) fingerprint of litchi leaves, assess its hypoglycemic effect by measuring α-glucosidase and α-amylase inhibition, and find the spectrum-effect relationship of litchi leaves by bivariate correlation analysis, Grey relational analysis and partial least squares regression analysis. In this study, the fingerprint of litchi leaves was established by HPLC, and a total of 15 common peaks were identified that clearly calibrated eight components, with P1 being gallic acid, P2 being protocatechuic acid, P3 being catechin, P6 being epicatechin, P12 being rutin, P13 being astragalin, P14 being quercetin and P15 being kaempferol. The similarities between the fingerprints of 11 batches of litchi leaves were 0.766-0.979. Simultaneously, the results of the spectrum-effect relationship showed that the chemical constituents represented by peaks P8, P3, P12, P14, P2, P13, and P11 were relevant to the hypoglycemic effect.

Pharmacological Components and Mechanism Research on the Treatment of Myelosuppression after Chemotherapy with Danggui Jixueteng Decoction Based on Spectrum-Effect Relationships and Transcriptome Sequencing.

Danggui Jixueteng decoction (DJD) has been used to treat anemia for many years and has been shown to be effective. However, the mechanism of action and effective components are yet unknown. We want to search for pharmacodynamic components in DJD with therapeutic effects on myelosuppression after chemotherapy (MAC), utilizing a spectrum-effect connection study based on gray relational analysis and partial least-squares regression analysis. Transcriptome sequencing (RNA-Seq) was used to investigate the mechanism by which DJD treats MAC. In this study, fingerprints of different batches of DJD (S1-S10) were established by ultraperformance liquid chromatography-mass spectrometry (UPLC-MS), after which the resulting shared peaks were screened and identified. A total of 21 common peaks were screened through the fingerprints of different batches of DJD, and the similarity of each profile was greater than 0.92. The 21 shared peaks were identified by comparison with the standard sample and searching on a MassLynx 4.1 workstation. The rat model of MAC was established by intraperitoneal injection of cyclophosphamide, and DJD treatment was carried out in parallel with the establishment of the model. White blood cell count, red blood cell count, platelet count, interleukin-3, hemoglobin concentration, granulocyte-macrophage colony-stimulating factor, and nucleated cell count were used as efficacy indicators. Pharmacodynamic results indicated that DJD could effectively improve the pharmacodynamic indices of MAC rats. The results of gray relational analysis demonstrated eight peaks with high correlation with efficacy, which were 2, 7, 10, 14, 15, 16, 18, and 21, and the partial least-squares regression analysis showed four peaks with variable importance in projection values greater than 1, which were 10, 12, 13, and 19. RNA-Seq was used to identify DEGs in rat bone marrow cells, Gene Ontology functional enrichment and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analyses of DEGs were performed. The genes related to the effects of DJD on MAC were mainly involved in the phosphatidylinositol 3-kinase/serine-threonine kinase (PI3K-Akt) signaling pathway, the mitogen-activated protein kinase signaling pathway, actin cytoskeleton regulation, focal adhesion, and Rap1 signaling pathways. The results of the RNA-Seq study were confirmed by a qPCR experiment. The effective compounds of DJD against MAC include albiflorin, paeoniflorin, gallopaeoniflorin, salvianolic acid H/I, albiflorin R1, salvianolic acid B, salvianolic acid E, benzoylpaeoniflorin, and C12H18N5O4. The mechanism by which DJD prevents and treats MAC might involve the control of the PI3K-Akt signaling pathway.

Identification of antidepressant constituents from Xiangfu-chuanxiong herbal medicine pair via spectrum-effect relationship analyses, molecular docking and corticosterone-induced PC12 cells

Herbal medicine pair, composed of two single herbs, is a relatively fixed minimum prescription unit in the traditional Chinese medicine's formula and has special significance in clinic. The combination of Xiangfu (the rhizoma of Cyperus rotundus L, XF) and Chuanxiong (the rhizoma of Ligusticum chuanxiong Hort, CX) has been recoded as an herbal medicine pair XF-CX in the Yuan Dynasty (1347 CE) of China and widely used in traditional Chinese medicine formula, including Chaihu Shugan San, which has been clinically used for treatment of depression. However, the optimal ratio of the XF-CX herbal medicine pair and its antidepressant constituents are still unclear. Herein, the antidepressive-like effects of XF-CX herbal medicine pairs with different ratios of XF and CX (2:1, 1:1, 1:2) were evaluated using behavioral despair animal models in mice, and then its potential antidepressant constituents were recognized by spectrum-effect relationship analyses. Finally, the potential antidepressant constituents of the XF-CX herbal medicine pair were validated by molecular docking with glucocorticoid receptor and corticosterone (CORT)-induced PC12 cell injury model. The results indicated that different ratios of XF-CX pairs had antidepressive-like effects, and the XF-CX (2:1) exhibited a more significant effect. Thirty-two potential antidepressant constituents in the XF-CX herbal medicine pair were screened out from the spectrum-effect relationship combined molecular docking analyses. Among them, senkyunolide A, cyperotundone, Z-ligustilide, and levistilide A were validated to have protective effects against CORT-induced injury in PC12 cells. Our findings not only obtained the optimal ratio of XF-CX in the herbal medicine pair for the treatment of depression but also its potential antidepressant constituents, which will benefit in elucidating the mechanism of action and promoting the application of the herbal medicine pair in the clinic.

Protein Tyrosine Phosphatase 1B Inhibitors of Pueraria lobata Based on the Spectrum-Effect Relationship by Q-Marker Selection.

Pueraria lobata (P. lobata), a traditional anti-diabetic medicine mainly composed of flavonoids and isoflavones, has a long history in diabetes treatment in China. However, the anti-diabetic active component is still unclear. Recently, protein tyrosine phosphatase 1B (PTP1B) has been a hot therapeutic target by negatively regulating insulin signaling pathways. In this study, the spectrum-effect relationship analysis method was first used to identify the active components of P. lobata that inhibit PTP1B. The fingerprints of 12 batches of samples were established using high-performance liquid chromatography (HPLC), and sixty common peaks were identified. Meanwhile, twelve components were identified by a comparison with the standards. The inhibition of PTP1B activity was studied in vitro by using the p-nitrophenol method, and the partial least squares discriminant analysis, grey relational analysis, bivariate correlation analysis, and cluster analysis were used to analyze the bioactive compounds in P. lobata. Peaks 6, 9 (glycitin), 11 (genistin), 12 (4'-methoxypuerarin), 25, 34, 35, 36, 53, and 59 were considered as potentially active substances that inhibit PTP1B. The in vitro PTP1B inhibitory activity was confirmed by glycitin, genistin, and 4'-methoxypuerarin. The IC50s of the three compounds were 10.56 ± 0.42 μg/mL, 16.46 ± 0.29 μg/mL, and 9.336 ± 0.56 μg/mL, respectively, indicating the obvious PTP1B inhibitory activity. In brief, we established an effective method to identify PTP1B enzyme inhibitors in P. lobata, which is helpful in clarifying the material basis of P. lobata on diabetes. Additionally, it is evident that the spectrum-effect relationship method serves as an efficient approach for identifying active compounds, and this study can also serve as a reference for screening bioactive constituents in traditional Chinese medicine.

Material basis of kidney Yang deficiency rats before and after salt processing of Dipsacus asper based on spectrum-effect relationship

This paper aims to study the spectrum-effect relationship between the fingerprints before and after salt processing of Dipsacus asper and the efficacy of warming and tonifying kidney Yang and find the main active components against kidney Yang deficiency before and after salt processing of D. asper, so as to provide the basis for clarifying the effect of salt processing on kidney Yang deficiency. The HPLC fingerprint before and after salt processing of D. asper was established by the HPLC-DAD. 15 common peaks were obtained, and 11 components were identified. The content changes of various components in rat serum were detected, and the difference in efficacy before and after salt processing was compared. The results of pharmacological experiments showed that salt processing of D. asper could enhance the kidney index. At the same dose, there was a significant difference between the raw D. asper and D. asper after salt processing groups. Compared with the model group, the contents of ACTH, cAMP, CORT, E_2, GH, Na~+-K~+-ATPase, T, and T4 in the serum of rats in the administration group increased to a certain extent, and the contents of cGMP and TNF-α decreased to a certain extent. Among them, there were significant differences in the above indexes in the serum of rats in the high-dose group of raw D. asper, middle-dose group of D. asper after salt processing, high-dose group of D. asper after salt processing, and the positive drug group. The overall results showed that D. asper after salt processing was more effective than raw D. asper in preventing kidney yang deficiency. The efficacy of D. asper was evaluated by grey correlation analysis, entropy method, and Pearson correlation analysis, and the components of D. asper after salt processing against kidney yang deficiency were screened out. According to the results of correlation degree ranking, the components with increased ranking before and after salt processing of D. asper were loganin, chlorogenic acid, dipsacoside A, asperosaponin Ⅵ, caffeic acid, and isochlorogenic acid B. It was preliminarily speculated that these compounds may be the potential pharmacodynamic components for the treatment of kidney yang deficiency before and after salt processing of D. asper. The changing components before and after the salt processing of D. asper were determined, which proved that D. asper after salt processing was superior to D. asper in the treatment of kidney yang deficiency. The spectrum-effect relationship between the efficacy of D. asper before and after salt processing and the treatment of kidney yang deficiency was established, which laid a foundation for the subsequent study on the pharmacodynamic components and molecular mechanism of salt processing of D. asper.

Spectrum-effect relationship between components and antitumor activity of Lonicerae Japonicae Flos based on orthogonal partial least squares regression

Abstract Lonicerae Japonicae Flos is a significant food and traditional Chinese medicine, known as plant antibiotics. It has rich chemical constituents and significant pharmacological effects. The antitumor activity of Lonicerae Japonicae Flos has been clarified, but the study on its spectrum-effect relationship has not been reported. The compounds responsible for its antitumor activity are still unknown. In this study, processed products of Lonicerae Japonicae Flos at different temperatures were taken as experimental materials, and SMMC-7721, A549, and MGC80-3 cells were tested. The orthogonal partial least squares regression method was used to analyze the common compounds in different processed products and the antitumor activity. The results show that processed products have a stronger inhibitory effect on A549 cells and MGC80-3 cells than SMMC-7721 cells. Compounds such as secologanic acid, isochlorogenic acid A, serotonin, and chlorogenic acid play an important role in their antitumor effects.