Compatibility Mechanism Research Articles

Study on compatibility mechanism of plasticizer and asphalt based on molecular dynamics

This work aims to reveal the compatibility mechanism of different plasticizers with the base asphalt using molecular dynamics (MD) simulation. For this purpose, four kinds of plasticizers were chosen, namely dioctyl phthalate (DOP), dioctyl adipate (DOA), acetyl tributyl citrate (ATBC), and trioctyl trimellitate (TOTM). The compatibility between those plasticizers and the asphalt was evaluated by various MD simulation parameters, including electric dipole moment, solubility parameters, and binding energy, and the simulation results were verified using macroscopic tests. The results show that the four plasticizers are effectively miscible with asphalt within the temperature range of 130 °C to 170 °C. The optimal temperatures for DOP, DOA, ATBC, and TOTM in modified asphalt preparation are 140 °C, 130 °C, 140 °C, and 150 °C respectively. The saturate component is more miscible with weak polar plasticizers, while the other three asphalt components are more miscible with strong polar plasticizers. TOTM has the best stability in combination with asphalt and ATBC has the worst. Aromatics and saturates have better torsional and bending deformation ability, and are more likely to form stable blending systems with strong polar plasticizers. Asphaltenes and resins have more stable benzene ring structures, they have greater binding energy with DOA, which is chain-variable and weakly polarized.

An Investigation on the Compatibility of Epoxy Resin and Asphalt Based on Molecular Simulation

Epoxy resin and asphalt compatibility have a significant impact on the material qualities of epoxy-modified asphalt. At present, there is a shortage of the study on the compatibility mechanism from the standpoint of nano. This paper evaluated the influence of temperature on the compatibility of epoxy resin (ER) and asphalt using the molecular dynamics (MD) simulation approach to explore the compatibility between ER and asphalt in greater detail. First, a twelve-component molecular model of asphalt was built, as well as a model of the system following cross-linking of epoxy resin and curing agent. And model optimization and model validation were performed. Secondly, the model of ER and asphalt co-blended system was constructed by combining the optimized model with the Amorphous Cell module. Then, MD simulations were done at various temperatures to derive the solubility parameters and intermolecular interaction energy of the mixed system for each system. Finally, the compatibility of ER with asphalt at different temperatures was analyzed based on the calculation results. It was found that the compatibility of ER and asphalt was temperature dependent. As the temperature increased, the solubility parameters of ER and asphalt decreased, and the difference in solubility parameters Δδ between them took the minimum value at 170 °C. As the temperature rises, so does the total potential energy in each system, and the intermolecular interaction energy of ER and asphalt mixed system achieves the maximum value at 170 °C. Currently, the structure of ER and asphalt mixed system is the most stable, and the compatibility between the two is the best.

Exploring the Combination Characteristics and Mechanism of Kidney Tonifying Effects of Kidney Qi Pill and Right Return Pill Based on the Theory of "Tonifying and Diarrhea"

Kidney Qi Pill is from Zhang Zhongjing's Jinkui Yaolve in the Han Dynasty, while Right Return Pill is from Zhang Jingyue's "JingYue QuanShu" in the Ming Dynasty, although the two sides were created in different dynasties, they are both kidney tonic formulas and are still used today. Drugs such as " three tonics " and "three diarrheas" and various drugs such as "less fire and more anger" in kidney qi pills can achieve tonify the kidney qi, while Right Return Pill is based on the Kidney-Qi Pill by deleting the "three tonics" and retaining the "three diarrhoeas". Both of them have the effect of warming the kidney yang, but Kidney Qi Pill aims to warm the kidney yang and transform the kidney qi, while Right Return Pill fills the kidney essence and helps the kidney yang. Its mechanism of action is the same and different, and at the same time, the "three tonics" are used to "seek yang in the yin", and the difference is the "three diarrhea" drugs and filling in the fine matching and trade-offs of the boutique. This paper aims to compare and analyze the characteristics of the combination of kidney qi pill and Right Return pill and modern molecular mechanism. In order to provide reference for the advantages of these two directions to study the drug and compatibility mechanism.

Compatibility mechanism of Chinese medicine formula: state of the art and perspectives

Compatibility mechanism of Chinese medicine formula: state of the art and perspectives

Preparation and compatibility mechanism study of the polyurethane-polysiloxane copolymer with tunable polysiloxane content for TPU/MVQ blends with comfortable texture

The interface thickness of the TPU/MVQ blends can be adjusted by the PDMS content in the PU-PDMS copolymer compatibilizer, and the maximum interface thickness can be obtained with optimal PDMS content.

An integrated strategy to study the combination mechanisms of Bupleurum chinense DC and Paeonia lactiflora Pall for treating depression based on correlation analysis between serum chemical components profiles and endogenous metabolites profiles

Ethnopharmacological relevanceBupleurum chinense DC-Paeonia lactiflora Pall (BCD-PLP) is a common clinical herb pair in traditional Chinese medicine (TCM) prescriptions commonly used to treat depression. However, its combination mechanisms with its anti-depressive effects remain highly unclear. Aim of the studyHere, an effective strategy has been developed to study the combination mechanisms of Bupleurum chinense DC (BCD) and Paeonia lactiflora Pall (PLP) by integrating serum pharmacochemistry analysis, metabolomics technology, and molecular docking technology. Materials and methodsFirst, the depression model rats were replicated by the chronic unpredictable mild stress (CUMS) procedure, and the difference in the chemical composition in vivo before and after the combination of BCD and PLP was analyzed by integrating background subtraction and multivariate statistical analysis techniques. Then, UPLC/HRMS-based serum metabolomics was performed to analyze the synergistic effect on metabolite regulation before and after the combination of BCD and PLP. Further, the correlation analysis between the differential exogenous chemical components and the differential endogenous metabolites before and after the combination was employed to dissect the combination mechanisms from a global perspective of combining metabolomics and serum pharmacochemistry. Finally, the molecular docking between the differential chemical components and the key metabolic enzymes was applied to verify the regulatory effect of the differential exogenous chemical components on the differential endogenous metabolites. ResultsThe serum pharmacochemistry analysis results demonstrated that the combination of BCD and PLP could significantly affect the content of 10 components in BCD (including 5 prototype components were significantly decreased and 5 metabolites were significantly increased) and 8 components in PLP (including 4 prototype components and 3 metabolites were significantly increased, 1 metabolite was significantly decreased), which indicated that the combination could enhance BCD prototype components' metabolism and the absorption of the PLP prototype components. Besides, metabolomics results indicated that the BCD-PLP herb pair group significantly reversed more metabolites (8) than BCD and PLP single herb group (5 & 4) and has a stronger regulatory effect on metabolite disorders caused by CUMS. Furthermore, the correlation analysis results suggested that saikogenin F and saikogenin G were significantly positively correlated with the endogenous metabolite itaconate, an endogenous anti-inflammatory metabolite; and benzoic acid was significantly positively correlated with D-serine, an endogenous metabolite with an antidepressant effect. Finally, the molecular docking results further confirmed that the combination of BCD and PLP could affect the activities of cis-aconitic acid decarboxylase and D-amino acid oxidase by increasing the in vivo concentration of saikogenin F and benzoic acid, which further enhances its anti-inflammatory activity and anti-depressive effect. ConclusionsIn this study, an effective strategy has been developed to study the combination mechanisms of BCD and PLP by integrating serum pharmacochemistry analysis, multivariate statistical analysis, metabolomics technology, and molecular docking technology. Based on this strategy, the present study indicated that the combination of BCD and PLP could affect the activities of cis-aconitic acid decarboxylase and D-amino acid oxidase by increasing the concentration of saikogenin F and benzoic acid in vivo, which further enhances its anti-depressive effect. In short, this strategy will provide a reliable method for elucidating the herb-herb compatibility mechanism of TCM.

UGTs-mediated metabolic interactions contribute to enhanced anti-inflammation activity of Jinhongtang

Ethnopharmacological relevanceJinhongtang, a traditional Chinese medicine (TCM) formula consisting of dry stems of Rheum palmatum L. (Polygonaceae) and Sargentodoxa cuneata (Oliv.) Rehder & E.H.Wilson (Lardizabalaceae) and whole plant of Taraxacum mongolicum Hand.-Mazz. (Asteraceae), is widely used for the treatment of infection diseases including severe sepsis and COVID-19. Aim of the studyThe present study aimed to explore the compatibility mechanism in the prescription of Jinhongtang based on the pharmacokinetic interaction. Materials and methodsCLP-induced sepsis mice and LPS-induced RAW264.7 cells were used to explore the anti-inflammatory effect of Jinhongtang and herbs in this clinical prescription. Pharmacokinetics of active components in Jinhongtang (Rhein, Emodin and Aloe emodin) was studied in rats. In vitro analysis of metabolic pathways and interactions mediated by metabolic enzymes were conducted using human liver microsomes (HLMs) and recombinant UGT isoforms. ResultsJinhongtang exhibited much more potent anti-inflammatory effect than its single herbs on CLP-induced sepsis mice and LPS-induced RAW264.7 cells. Next, the bioavailability of active ingredients (Rhein, Emodin and Aloe emodin) in R. palmatum was significantly improved through reduced metabolic clearance when co-administered with S. cuneata and T. mongolicum as Jinhongtang during the in vivo pharmacokinetic study, which presented the rational herbal compatibility mechanism. In detailed, the components in S. cuneata and T. mongolicum including Sargentodoxoside A, Chanitracin Ia, Quercetin and Luteolin inhibited the UGT1A9-mediated glucuronidation of active ingredients in R. palmatum, with Ki values of 2.72 μM, 1.25 μM, 2.84 μM and 0.83 μM, respectively. ConclusionT. mongolicum and S. cuneata, the adjuvant herbs of Jinhongtang, could reduce the metabolic clearance of key active components of R. palmatum, prolong their action time and further enhance their anti-inflammatory activity via inhibition of UGTs. Our findings provided deep insight for the rational compatibility of TCMs and useful guidance for the development of TCM formula.

Interactive influences of ecosystem services and socioeconomic factors on watershed eco-compensation standard “popularization” based on natural based solutions

Watershed eco-compensation is a policy tool to realize watershed environment improvement and regional economic development. It is important to eliminate the influence of economic differences between upstream & downstream regions and realize the fairness of regional social development based on Natural based Solutions (NbS). At present, lack of clarity in coupling and coordination analysis of ecosystem services & socioeconomic based on NbS could hamper watershed eco-compensation standards “popularization” and reduce the ability to successfully ecological governance. To meet the needs of economic development and ecological service value realization, dynamic equilibrium game research based on multidimensional relationship coordination and a multi-objective optimization solution of economic benefit distribution was carried out. To achieve the bargaining Bayesian/Nash equilibrium of the watershed eco-compensation standard in the game, the existence conditions of the equilibrium solution of the eco-compensation standard based on the mixed equilibrium game implementation process were studied. To carry out the complete information dynamic game, the equilibrium solution of the watershed eco-compensation standard based on the dynamic transfer payment was solved, and the rational analysis of the dynamic Bayesian equilibrium game of bargaining based on the incentive compatibility mechanism was also discussed. Water quantity and quality eco-compensation can ensure balanced development between ecological protection and the social economy in the Mihe River Basin. Combined with the variation law of socioeconomic water intake-utilization standards and the water use value, the city of Shouguang City & Qingzhou City should pay Linqu County 4.78 million US$ and 1.29 million US$ as watershed eco-compensation standards per year based on NbS, respectively. To verify the rationality of the results derived from the economically optimal model, two modes of “bargaining” & “perfect competition”, were used to study the characteristics of the protocols generated by the equilibrium game, and the applicable conditions of the nonzero-sum game solution upstream and downstream of the watershed were also explored. Based on the nonzero-sum processing of the survey results, the current relationship between the input value of eco-compensation and the willingness to pay satisfies v≥c+1/4. Based on the dynamic game & Bayesian equilibrium solution of bargaining, the watershed eco-compensation quota of water quantity & quality is 6.07 million US$, the willingness to pay is 65.63 US$/month. These findings contribute to the quantifying process of bargaining & dynamic equilibrium by transforming “ambiguous” information to achieve sustainable ecosystem service management and develop socioeconomic strategies associated with different compensation features based on NbS, thus helping to inform watershed management.

Compatibility between cold-natured medicine CP and hot-natured medicine AZ synergistically mitigates colitis mice through attenuating inflammation and restoring gut barrier

Ethnopharmacological relevanceUlcerative colitis (UC) is a nonspecific intestinal inflammation with complex pathogenesis. Traditional Chinese Medicine (TCM) formula consists of several TCM herbs following the principle of herbal property and compatibility. Our previous studies found that Huanglian Ganjiang decoction (HGD) exhibited anti-colitis capacity and the compatibility between hot-natured medicine and cold-natured medicine was main compatibility. However, the association between compatibility mechanism of HGD and its anti-colitis effect has not been fully illustrated yet. Aim of studyHere, we would explore whether cold-natured medicine Coptis chinensis Franch. plus Phellodendron chinense C.K.Schneid. (CP) and hot-natured medicine Angelica sinensis (Oliv.) Diels plus Zingiber officinale Roscoe (AZ) in HGD respectively produce different impacts on UC, and exert synergistic effect on UC together. Materials and methodsUPLC/MS-MS was used to qualitatively analyze chemical profiles of CP, AZ and CPAZ extracts. CPAZ-UC target network was constructed using network pharmacology. Colitis mice was induced by 3% DSS for 7 days and treated with CP, AZ and CPAZ for another 7 days. The levels of multiple cytokines and proportions of innate and adaptive immune cells were determined to assess inflammatory profiles. The leakage of FITC-dextran, expressions of tight junction proteins were detected for evaluation of gut barrier function. ResultsCP, AZ and CPAZ could improve symptoms of colitis mice. CP showed superiority in reducing proportions of pro-inflammatory immune cells M1 cells, neutrophils, Th1 and Th17 cells, and levels of pro-inflammatory cytokines IFN-γ, IL-6, IL-10, TNF-α. In the contrast, AZ had advantage of elevating ratios of anti-inflammatory immune cells M2 and Treg cells as well as the production of anti-inflammatory cytokines IL-10 and TGF-β. In addition, CP and AZ synergistically regulated M1/M2 macrophage polarization and the following IL-6, IL-10, TNF-α, IFN-γ production, thereby restoring intestinal mucosal barrier. ConclusionTaken together, our study first demonstrated that cold-natured medicine CP and hot-natured medicine AZ took on different functions in treatment of colitis mice. Meanwhile, they exhibited synergistic effect on the alleviation of intestinal inflammation and reinforcement of gut barrier function and integrity.

Compatibility mechanism of Trichosanthis Fructus-Allii Macrostemonis Bulbus combination against atherosclerosis: based on metabolomics and network pharmacology

This study aims to investigate the compatibility mechanism of Trichosanthis Fructus-Allii Macrostemonis Bulbus combination against atherosclerosis(AS) in apolipoprotein E-deficient(ApoE~(-/-)) mice. To be specific, high-fat diet was used to induce AS in mice. The pathological morphology of mice aorta was evaluated based on hematoxylin-eosin(HE) staining and Masson staining. The metabolic profiling of mouse serum samples was performed with ultra-performance liquid chromatography coupled with quadrupole time-of-flight tandem mass spectrometry. Multiple statistical analysis methods including partial least squares-discriminant analysis and orthogonal partial least squares-discriminant analysis were employed to screen potential biomarkers in mice. With the techniques in network pharmacology, the metabolites related to AS and the targets in the metabolic pathways were screened out. The results showed that Trichosanthis Fructus alone and the pair all reduced the plaque area of aortic sinus(P<0.05) and collagen area(P<0.05). Compared with the Trichosanthis Fructus alone and Allii Macrostemonis Bulbus alone, the combination significantly decreased the plaque area of aortic sinus(P<0.05) and collagen area(P<0.05). Metabolomics revealed 16 biomarkers in mice. Trichosanthis Fructus re-gulated the abnormal levels of 4 metabolites in glycerophosphatide metabolic pathway. Allii Macrostemonis Bulbus modulated the abnormal levels of 2 metabolites in arachidonic acid metabolic pathway and the combination recovered the levels of 8 metabolites in glycerophosphatide, linoleic acid, arachidonic acid, and pyrimidine metabolic pathways. Network pharmacology suggested that Trichosanthis Fructus regulated 24 targets which related to 2 AS-associated metabolites and involved glycerophosphatide metabolic pathway. Allii Macroste-monis Bulbus modulated 40 targets which related to 2 AS-associated metabolites and involved the arachidonic acid metabolic pathway. The combination regulated 57 targets which related to 6 AS-metabolites and involved linoleic acid metabolic pathway, glycerophosphatide metabolic pathway, and arachidonic acid metabolic pathway. These results indicate that the Trichosanthis Fructus-Allii Macrostemonis Bulbus combination enhances the regulation of linoleic acid metabolism, glycerophosphatide metabolism, and arachido-nic acid metabolism, thereby synergistically alleviating lipid disorder and inflammatory response in AS mice.

Characterization and quantification of the Chinese medical formula Zhi-Zi-Chi decoction, a systematic strategy for the attenuation and synergy of compatibility mechanism

Zhi-Zi-Chi decoction (ZZCD), comprising of Gardenia jasminoides Ellis (GJE) and Semen sojae preparatum (SSP), is a classical Chinese medicine formula. A novel analysis strategy was set up to obtain an evaluation of ZZCD on attenuation and synergy of compatibility. High-resolution ion trap/time-of-flight mass spectrometry (LC-IT-TOF-MS) was used for qualitative analysis. Variant ingredients were analyzed to compare the componential differences between ZZCD formula and single herbs. Based on our previous fingerprint studies that combined with chemometric methods, 13 remarkable chemical markers were selected and evaluated for quantitative determination by high performance liquid chromatography (HPLC) in three different ratios of ZZCD. 62 compounds in ZZCD, 55 compounds in GJE and 16 compounds in SSP were characterized. The compatibility of GJE and SSP may lead to the undetection of hepatotoxic components such as genipin and the emergence of protective components such as jasminoside A, which was not found in single herbs. Meanwhile, 13 selected chemical markers were successfully determined in three ratios of ZZCD. The compatibility may lead to the decrease of toxic ingredients and the increase of beneficial ingredients. By comparing the dissolution of chemical markers, iridoids in GJE and flavonoids in SSP had the best dissolution when the compatibility ratio was 1:1. This strategy would be a valuable reference for further study on the compatibility of traditional Chinese medicine formula.

Preventive effects of the Rehmannia glutinosa Libosch and Cornus officinalis Sieb herb couple on chronic kidney disease rats via modulating the intestinal microbiota and enhancing the intestinal barrier.

CKD is a clinical syndrome with slow development and gradual deterioration of renal function. At present, modern medicine still lacks an ideal treatment method for this disease, while TCM has accumulated rich clinical experience in the treatment of CKD, which can effectively improve renal function and delay renal failure, and has unique advantages. RC is widely used in clinical practice to treat CKD, especially the “Kidney-Yin” deficiency syndrome. However, the compatibility mechanisms responsible for its effects in experimental studies, including preclinical and clinical research studies, are still not fully understood. Adenine-induced CKD rats were used to investigate the preventive effect of RC on CKD rats. Based on the high-throughput 16S rRNA gene sequencing results from Illumina, we discussed the intestinal flora abundance in rats in different treatment groups. According to a PCA and a PCoA based on a distance matrix, there was a clear separation of gut microbiome profiles between normal rats and model rats in terms of beta diversity. The abundance of Firmicutes in CKD rats was relatively increased, while that of Bacteroidetes was decreased. It is clear that the plot for the RC group was closer to that of the normal group, suggesting that the RC group had higher similarities among bacterial members with N rats. Ussing chamber, Western blot, and PCR assays were used to investigate the effects of RC on intestinal barrier function and its molecular mechanism in model animals. The results indicated that the protein expressions of ZO-1, claudin-1, and occludin-1 were decreased significantly in chronic kidney disease rats with the induction of adenine. With the treatment of RG, CO, and RC, the intestinal barrier was repaired due to the upregulated expressions of the aforementioned proteins in CKD rats. Based on our findings, RC appears to strengthen the intestinal barrier and modulate gut microbiota in adenine-induced CKD rats. This project revealed the compatibility mechanism of RC in regulating the intestinal microecology and barrier function to intervene in CKD and provided the basis and ideas for the clinical application of RC and the development of innovative drugs for CKD.

Multi-scale studies on interfacial system compatibility between asphalt and SBS modifier using molecular dynamics simulations and experimental methods

• Interfacial model of asphalt/SBS modifier is established based on molecular dynamics method; • Representative indexes are proposed to evaluate interfacial compatibility between asphalt/SBS; • The compatibility between asphalt/SBS at the preparation temperature of 170 °C is better one; • The interaction and aggregation between aromatics/SBS are conductive to their compatibility; • Asphalt with more aromatics and less asphaltenes is easier to improve compatibility with SBS. To understand the interfacial property and its effect on the compatibility between styrene–butadienestyrene (SBS) modifier and asphalt, as well as to further reveal their compatibility mechanism, the indexes of interfacial energy, relative concentration, and radial distribution function were used to discuss the interfacial property between asphalt and SBS modifier, as well as to evaluate the compatibility based on the established SBS/asphalt interface model using molecular dynamics (MD) method. Moreover, the laser scanning confocal microscope (LSCM) and scanning electron microscope (SEM) tests were also conducted on SBS modified asphalt samples prepared at the temperatures of 160 °C, 170 °C, 180 °C and 190 °C to study the compatibilities between asphalt and SBS modifier. Results indicate that the compatibility between asphalt and SBS modifier is better at the preparation temperature of 170 °C. At this point, the interfacial energy between asphalt and SBS modifier is larger than those at the other three preparation temperatures. Also, the compatibility at the preparation temperature of 170 °C is promoted by the more obvious interaction and aggregation between aromatics and SBS modifier. Additionally, both aromatics and saturates are conductive to the compatibility between asphalt and SBS modifier, while the asphaltenes are inverse. Finally, asphalt with high-content aromatics and low-content asphaltenes is proposed to use for improving the interfacial property and the compatibility between asphalt and SBS modifier, so as to prepare a high-performance SBS modified asphalt.

CPMCP: a database of Chinese patent medicine and compound prescription.

Although several traditional Chinese medicine (TCM)-related databases have emerged, they focus on researching single medicinal materials, which is far from sufficient for clinical research and application. In comparison, compound prescriptions are more informative and meaningful in TCM, for they embody the information on the compatibility of TCM besides the relatively isolated information about single medicinal materials. The compatibility information is essential in TCM because it conveys not only what components are involved to treat special diseases but also how to combine these single medical materials. We established a database of Chinese patent medicine and compound prescription (CPMCP). It demonstrates the prescription information of Chinese patent medicines (CPMs) and ancient Chinese medicine prescriptions (CMPs). CPMCP reports their comprehensive and standardized information such as the components, indications and contraindications. It is worth mentioning that we organized relevant experts and spent lots of time manually mapping the functions of compound prescriptions in ancient Chinese to the standardized TCM symptom vocabularies, obtaining a total of 71 414 associations between compound prescriptions and TCM symptoms. In this way, CPMCP established the associations between TCM and modern medicine (MM) according to the associations between TCM symptoms and MM symptoms. In addition, to further exhibit the compatibility mechanism of compound prescriptions, CPMCP summarizes a set of common drug combination principles by analyzing the existing prescriptions. We believe that CPMCP can promote the modernization of TCM and make greater contributions to MM. Database URL http://cpmcp.top

The effect of compatibility of Aconiti Radix and honey on the pharmacokinetics of five Aconitum alkaloids in rat plasma.

Aconiti Radix [Chuanwu (CW)] is widely used to treat chronic and intractable diseases due to its remarkable curative effect. CW has been combined with honey for thousands of years to reduce toxicity and enhance efficacy. This study first determined the compatibility mechanism of CW with honey using a comparative pharmacokinetic concept. We developed and validated a simple, sensitive, specific, and accurate UHPLC-MS/MS method to simultaneously determine five Aconitum alkaloids in rat plasma after the oral administration of CW decoction and CW-honey concentrated solution. Pharmacokinetic parameters were significantly different between the two groups (P < 0.01 and P < 0.05). Compared with the CW group, Cmax and AUC0 → t decreased in the CW-honey group for three diester-diterpenoid alkaloids (hypaconitine, mesaconitine, and aconitine); Tmax and T1/2 were prolonged. However, Cmax and AUC0 → t increased in the CW-honey group for two monoester-diterpenoid alkaloids (benzoylaconine and benzoylmesaconine); Tmax was shortened, and T1/2 was prolonged. These findings suggest that honey affected the pharmacokinetic behaviors of five Aconitum alkaloids. We speculate that the detoxification and synergism of honey might result from reducing the toxicity of diester-diterpenoid alkaloids and promoting the biological activity of monoester-diterpenoid alkaloids in vivo. This study provides a theoretical basis for the clinical use of CW combined with honey.

Preparation and Mechanisms of Compatible Composite from Water Soluble Starch and Polycaprolactone

Generally, biodegradable composites from hydrophilic biomass such as starch and hydrophobic polymer show poor compatibility. In this work, Polycaprolactone (PCL) diol was used to synthesize PCL diol-based polyurethane prepolymer (PCLPUP), and then the PCLPUP as a compatibilizer was mixed with a mixture of water soluble starch and PCL in an intensive mixer for preparing compatible starch-PCL composites. Structural and morphological analyses showed that the compatibility of the starch-PCL composite was significantly improved due to the existence of the PCLPUP interfacial layer. Consequently, the tensile strength, bending strength and impact strength of the composite were enhanced greatly. Through the thorough purification and separation of starch-PCL composites, it is found that the compatibility mechanism mainly comes from two aspects. On the one hand, during the melting reaction, the PCLPUP formed PCLPUP interfacial layer and coated the water soluble starch filler tightly through urethane linkages. On the other hand, the PCLPUP interfacial layer interacted strongly with the PCL polymer matrix through PCL-PCL crystallinity. Therefore the PCLPUP interfacial layer played an important role in the improvement of the compatibility of the composite. This article is protected by copyright. All rights reserved

Compatibility mechanism of Gegen Qinlian Decoction in treatment of ulcerative colitis based on network pharmacology

Gegen Qinlian Decoction(GQD) is commonly used for the clinical treatment of ulcerative colitis(UC) and other diseases, but its compatibility mechanism has not been elucidated systematically. In this study, the compatibility mechanism of GQD against UC was revealed based on the blood components in the mouse model of UC by network pharmacology. The targets of blood components of GQD were collected to construct a protein-protein interaction(PPI) network. The key targets were screened out according to the topological parameters of the network, and 16 core components were identified, such as puerarin, chrysin, berberine, and liquiritigenin, based on the key targets in the blood components. Functional enrichment analysis was performed on the key targets, and the regulatory network of the prescription was constructed, which elucidated the compatibility mechanism of the Chinese herbal drugs in the prescription at both target and pathway levels. The results showed that all the Chinese herbal drugs in GQD had heat-clearing and toxin-removing effects, and the four Chinese herbal drugs synergistically exerted their effects by co-regulating protooncogenes, such as FOS and JUN, and characteristically regulating signal transducer and activator of transcription 3(STAT3) and interleukin-6(IL-6). The pathway analysis revealed that GQD exerted heat-clearing and toxin-removing effects mainly by regulating the inflammatory response-related signaling pathways, such as Toll-like receptor, tumor necrosis factor(TNF), and mitogen-activated protein kinase(MAPK). Furthermore, the study revealed the synergistic effects of Chinese herbal drugs in GQD based on the TNF signaling pathway. The results showed that the sovereign drug Puerariae Lobatae Radix played a primary role in the regulation of targets in the TNF signaling pathway, the minister drugs Scutellariae Radix and Coptidis Rhizoma showed the synergistic effects with Puerariae Lobatae Radix, and the assistant and guiding drug Glycyrrhizae Radix et Rhizoma supported Puerariae Lobatae Radix in the key target NF-κB and the process of cell adhesion. The drugs in GQD showed good characteristics of compatibility in the TNF signaling pathway. This study is expected to provide the basis for the further exploration of the compatibility mechanism of GQD.

Integration of Non-Targeted Metabolomics and Targeted Quantitative Analysis to Elucidate the Synergistic Antidepressant Effect of Bupleurum Chinense DC-Paeonia Lactiflora Pall Herb Pair by Regulating Purine Metabolism.

Bupleurum chinense DC (Chaihu)-Paeonia lactiflora Pall (Baishao) is among the most accepted herb pairs in many classic antidepressant prescriptions. Our previous study has shown that the Chaihu-Baishao herb pair (CBHP) had a better antidepressant effect than Chaihu or Baishao. Nevertheless, the synergistic antidepressant mechanism of this herb pair was not clearly understood. This study aimed to investigate the compatibility mechanism of Chaihu and Baishao for treating depression through a strategy of non-targeted metabolomics combined with targeted quantitative analysis and molecular biology techniques. First, the compatibility effects of CBHP were assessed by the chronic unpredictable mild stress (CUMS) rat model. Next, cortex metabolomics based on ultra-high-performance liquid chromatography combined with quadrupole orbitrap mass spectrometry (UPLC-Q-Orbitrap/MS) was used to discover the metabolic pathway that was synergistically regulated by CBHP. Based on the results of metabolomics analysis, metabolites were quantitatively validated by UPLC-MS/MS combined with the MRM mode in the crucial metabolic pathway. In addition, the signaling pathway associated with this metabolic pathway was detected by molecular biology techniques to further identify the biological meaning of the crucial metabolite on the synergistic antidepressant effect of CBHP. The antidepressant effect of CBHP was significantly better than that of Chaihu or Baishao single administrated in the behavioral test. According to cortex metabolomics, a total of 21 differential metabolites were screened out, and purine metabolism was selected as the crucial metabolic pathway by the enrichment analysis of differential metabolites. Subsequently, purine metabolism was confirmed as disorder in the CUMS group by targeted quantitative analysis, CBHP regulated more purine metabolites (six) than individual administration (two and two). The results showed that purine metabolism was modulated by CBHP through synergistically decreasing xanthine levels and inhibiting the conversion of xanthine dehydrogenase (XDH) to xanthine oxidase (XOD). Finally, the synergistic regulation effect of CBHP on xanthine synthesis was found to be related to inhibition of malondialdehyde (MDA) production, Nod-like receptor protein 3 (NLRP3) inflammasome expression, and interleukin (IL)-1β, IL-6, and tumor necrosis factor (TNF)-α secretion. The present study demonstrated that the regulation of purine metabolism, the suppression of oxidative stress, and inflammatory responses in the cortex were involved in the synergistic antidepressant effect of CBHP.

Constructing high-performance N-doped carbon nanotubes anode by tuning interlayer spacing and the compatibility mechanism with ether electrolyte for sodium-ion batteries

The graphitic carbon nitride (g-C3N4) as a promising high-nitrogen carbon material has attracted abundant attentions in energy storage field. In this work, the N-doped carbon nanotubes (N-CNTs) are synthesized through a facile one-step pyrolysis of g-C3N4 precursor assisting by Ni catalyst. The obtained N-CNTs possess unique one-dimensional (1D) nanotubular structure, high conductivity, suitable N-doping around 8.73 ∼ 14.72 at.% and tunable interlayer distance up to 0.462 nm which can accommodate sufficiently Na+. Serving as anodes for sodium-ion batteries (SIBs), the resultant N-CNTs exhibit a promising specific capacity of 290.3 mAh⋅g−1 at 0.05 A⋅g−1 and superior rate capability of 164.5 mAh⋅g−1 at 10 A⋅g−1, as well as excellent long-term cycling performance at 0.5 A⋅g−1 for 1000 cycles. Further kinetic analysis and ex-situ Raman reveal the sodium storage mechanism of N-CNTs, which simultaneously combines the diffusion and the dominated capacitive mechanisms together. According to the first principles, density functional theory (DFT) calculations from the perspective of atomic structure further demonstrate that the superior electrochemical performance of N-CNTs is attributed to the strong adsorption interaction between Na+ in ether-based electrolyte and pyrrolic N site. This work provides a facile method to synthesize N-doped carbon nanotube with remarkable electrochemical performance, which is a promising nanotube-structured anode material for the practical application of SIBs.

Zingiber officinale and Panax ginseng ameliorate ulcerative colitis in mice via modulating gut microbiota and its metabolites

Zingiber officinale and Panax ginseng, as well-known traditional Chinese medicines, have been used together to clinically treat ulcerative colitis with synergistic effects for thousands of years. However, their compatibility mechanism remains unclear. In this study, the shift of gut microbiome and fecal metabolic profiles were monitored by 16S rRNA sequencing technology and ultra-high-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry analysis, respectively, which aimed to reveal the synergistic mechanism of Zingiber officinale and Panax ginseng on the amelioration of ulcerative colitis. The results showed that the relative abundance of beneficial bacteria (such as Muribaculaceae_norank, Lachnospiraceae NK4A136 group and Akkermansia) was significantly increased and the abundance of pathogenic bacteria (such as Bacteroides, Parabacteroides and Desulfovibrio) was markedly decreased after the intervention of Zingiber officinale-Panax ginseng herb pair. And a total of 16 differential metabolites related to ulcerative colitis were identified by the metabolomics analysis, which were majorly associated with the metabolic pathways, including arachidonic acid metabolism, tryptophan metabolism, and steroid biosynthesis. Based on these findings, it was suggested that the regulation of the gut microbiota-metabolite axis might be a potential target for the synergistic mechanism of Zingiber officinale-Panax ginseng herb pair in the treatment of ulcerative colitis. Furthermore, the integrated analysis of microbiome and metabolomics used in this study could also serve as a useful template for exploring the mechanism of other drugs.