Network pharmacology analysis and molecular docking using the Chinese herbal agent WYHX formula (according to Yan Dexin): Management of coronary artery disease.

BACKGROUND: The therapeutic impact of the Wenyang Huoxue (WYXH) formula on coronary atherosclerotic heart disease (CHD) is well established, yet the precise mechanisms are currently not fully understood. This study provides preliminary insights into the potential mechanisms underlying the therapeutic effects of the formula on CHD by utilizing network pharmacology and molecular docking technology. MATERIALS AND METHODS: The primary active constituents and their corresponding action targets for the formula were retrieved from the TCMSP database. Utilizing Cytoscape 3.9.1 software, a network linking the components of the formula to their respective targets was constructed. Information was collected from Genecards, OMIM, TTD, and DrugBank databases to identify targets related to CHD. The common targets shared by the formula and CHD were then imported into the STRING database to create a protein-protein interaction (PPI) network. Following this, enrichment analyses were performed on the shared targets using Gene Ontology (GO) and the Kyoto Encyclopedia of Genes and Genomes (KEGG). Finally, molecular docking was conducted on the primary active compounds and the core targets. RESULTS: The network encompassing the components and targets of the formula comprises a total of 311 nodes and 895 edges. Compounds exhibiting higher degree centrality consist of quercetin, ß-sitosterol, and kaempferol. In the PPI network, proteins with elevated degree centrality are protein kinase B (AKT1), epidermal growth factor receptor (EGFR), and mitogen-activated protein kinase 3 (MAPK3). The results of GO and KEGG enrichment analyses reveal that the biological processes associated with the efficacy of the formula in treating CHD primarily involve positive regulation of gene expression, hypoxia response, and lipopolysaccharide response, among others. The signaling pathways primarily involved include phosphatidylinositol 3-kinase and protein kinase B (PI3K-AKT), MAPK3, tumor necrosis factor (TNF), and so on. Molecular docking results demonstrate a strong affinity between quercetin, ß-sitosterol, and kaempferol with AKT1, EGFR, and MAPK3. CONCLUSION: We showed for the first time that AKT1, EGFR, and MAPK3 are potential targets influenced by the WYHX formula in CHD treatment. The therapeutic effects could possibly involve signaling pathways such as the PI3K-AKT, MAPK, TNF, and AGE-RAGE pathways.

Direct authentication and composition quantitation of red wines based on Tri-step infrared spectroscopy and multivariate data fusion.

A robust data fusion strategy integrating Tri-step infrared spectroscopy (IR) with electronic nose (E-nose) was established for rapid qualitative authentication and quantitative evaluation of red wines using Cabernet Sauvignon as an example. The chemical fingerprints of four types of wines were thoroughly interpreted by Tri-step IR, and the defined spectral fingerprint region of alcohol and sugar was 1200-950 cm-1. The wine types were authenticated by IR-based principal component analysis (PCA). Furthermore, ten quantitative models by partial least squares (PLS) were built to evaluate alcohol and total sugar contents. In particular, the model based on the fusion datasets of spectral fingerprint region and E-nose was superior to the others, in which RMSEP reduced by 47.95% (alcohol) and 79.90% (total sugar), rp increased by 11.95% and 43.47%, and RPD >3.0. The developed methodology would be applicable for mass screening and rapid multi-chemical-component quantification of wines in a more comprehensive and efficient manner.

Eight Trigrams Boxing Combined with Wenyang Huoxue Recipe Improves Cardiopulmonary Motor Function and the Quality of Life of Patients with Coronary Heart Disease.

OBJECTIVE: To investigate the therapeutic effects of Eight Trigrams Boxing combined with a Wenyang Huoxue recipe on the cardiopulmonary motor function and quality of life in patients with coronary heart disease after an interventional operation (percutaneous coronary intervention [PCI]); further, to provide new clinical evidence and ideas for integrated traditional Chinese and Western medicine in cardiac rehabilitation. METHODS: Sixty patients were selected and successfully underwent PCI in designated hospitals after four weeks, from June 2018 to September 2020. The patients were randomly divided into a treatment group and control group, and both groups were given standard pharmaceuticals after PCI and the Wenyang Huoxue recipe. The treatment group was additionally treated with the Eight Trigrams Boxing Method. The control group was provided with aerobic rehabilitation exercise. The maximum oxygen uptake (VO2max), metabolic equivalent (MET), the results of a 6-min walking test, the Seattle Angina Questionnaire (SAQ) score, SF-36 score, and other indicators were evaluated before and after treatment. The therapeutic effect was evaluated by comparison between the groups and within the groups. RESULTS: The VO2max, MET, 6-min walking distance, SAQ score, and SF-36 score in both groups improved after treatment compared with before treatment. There was no difference between the two groups before treatment. However, after treatment, the VO2max, MET, 6 min walking distance, SAQ score, and SF-36 score in the treatment group were higher compared with the control group. CONCLUSION: A traditional Chinese medicine cardiac rehabilitation program of Eight Trigrams Boxing combined with a Wenyang Huoxue recipe can improve the cardiopulmonary function and quality of life of patients. The therapeutic effect was clear and is worthy of further investigation.

Effect of Prescription Tongxin on Endothelial Progenitor Cells in Peripheral Blood.

CONTEXT: Coronary heart disease (CHD) refers to a disease where coronary atherosclerosis induces stenosis or obstruction of the blood vessels. Endothelial progenitor cells (EPCs) function to protect and repair the vascular endothelium, and their functional activity state reflects the ability of the body to repair vascular damage. In the peripheral blood of patients with CHD, the density of EPCs decreases, and the function of EPCs is low. OBJECTIVE: This study aimed to investigate the effects of a China Food and Drug Administration (CFDA)-approved prescription medicine, Tongxin, on the density and function of endothelial progenitor cells (EPCs) in peripheral blood. DESIGN: In this study, a randomized, single blind, parallel controlled clinical trial was used. The single blind subjects were subjects. SETTING: The study took place in the Cardiology and Emergency Departments at Shanghai Municipal Hospital of Traditional Chinese Medicine in Shanghai, China. PARTICIPANTS: Participants were 48 patients with coronary heart disease at the hospital. INTERVENTION: Participants were randomly divided into 2 groups (n = 24 each): a control group and an intervention group. Both groups received routine drug treatments, such as platelet inhibitors, nitrates, ß-receptor blockers, statins, angiotensin-converting-enzyme (ACE) inhibitors, angiotensin II receptor antagonists (ARBs), and calcium blockers. The control group was treated with the Shexiang Baoxin Pill, while the intervention group was treated with prescription Tongxin. The course of treatment was 3 months for both groups. OUTCOME MEASURES: Changes in the density and function of EPCs in the peripheral blood of the 2 groups were measured at baseline and postintervention, and the clinical efficacy of the 2 treatments was statistically analyzed. RESULTS: The density of EPCs was significantly higher in both groups after 3 months of treatment, compared to the densities at baseline (P < .05). The change in density between baseline and postintervention was significantly greater for the intervention group than for the control group (P < .05). For the control group, the proliferative vitality [optical density (OD)] value of the EPCs was significantly higher than that at baseline from the fourth day of treatment (P < .05). In the intervention group, the OD value was significantly higher than that at baseline from the first day of treatment (P < .05). Furthermore, the intervention group's cells began to enter the logarithmic growth phase of increase from the fifth day of treatment, and the group's increase as significantly higher than the control group's from the fifth to the seventh dayof treatment (P < .05 for all 3 days). Moreover, the total effective rate was higher in the intervention group than in the control group (P < .05). CONCLUSIONS: Prescription Tongxin can stimulate the release of EPCs from the bone marrow to the peripheral blood of patients with CHD, can significantly increase the proliferation of EPCs in the peripheral blood, and can improve the clinical symptoms of patients. Its curative effect was greater than that of the control treatment.

A Comparative Study of Pressureless Sintered Nanostructured Hydroxyapatite/TiO2 Composites Prepared by Different TiO2 Addition Methods.

Two methods of TiO2 addition were applied to prepare hydroxyapatite/TiO2 (HA/TiO2) composite, i.e., in-situ hydrolysis TiO2 in HA powders (N-HA/TiO2) and mixing commercial nano-sized HA and TiO2 powder (C-HA/TiO2). Effects of TiO2 addition methods and sintering temperatures on phase, microstructure and microhardness were investigated for pressureless sintered HA/TiO2 composites, and pure HA was investigated for comparison. Results show that TiO2 from both in-situ hydrolysis and mixing commercial powder presented similar effects on phase structures and composition, and trended to chemically react with HA in the HA/TiO2 composites at high sintering temperature. Weight loss for different composites was investigated by thermal analysis. Sintering behavior for two different composite was also discussed. The TiO2 from in-situ hydrolysis can effectively enhance the TiO2 distribution and densification for the N-HA/TiO2 composites. Both two different composites showed typical grain growth and pore formation with the increase of sintering temperature. The N-HA/TiO2 composite had a lower porosity, higher shrinkage and microhardness than that of C-HA/TiO2 composite at sintering temperature from 700 °C to 1100 °C.

Geographical origin traceability of Cabernet Sauvignon wines based on Infrared fingerprint technology combined with chemometrics.

Mid-infrared (MIR) and near-infrared (NIR) spectroscopy combined with chemometrics were explored to classify Cabernet Sauvignon wines from different countries (Australia, Chile and China). Commercial wines (n = 540) were scanned in transmission mode using MIR and NIR, and their characteristic fingerprint bands were extracted at 1750-1000 cm-1 and 4555-4353 cm-1. Through the identification system of Tri-step infrared spectroscopy, the correlation between macroscopic chemical fingerprints and geographical regions was explored more deeply. Furthermore, Principal component analysis (PCA), soft independent modelling of class analogy (SIMCA) and discriminant analysis (DA) based on MIR and NIR spectra were used to visualize or discriminate differences between samples and to realize geographical origin traceability of Cabernet Sauvignon wines. Through "external test set (n = 157)" validation, SIMCA models correctly classified 97%, 97% and 92% of Australian, Chilean and Chinese Cabernet Sauvignon wines, while the DA models correctly classified 86%, 85% and 77%, respectively. Based on unique digital fingerprints of spectroscopy (FT-MIR and FT-NIR) associated with chemometrics, geographical origin traceability was achieved in a more comprehensive, effective and rapid manner. The developed database models based on IR fingerprint spectroscopy with chemometrics could provide scientific basis and reference for geographical origin traceability of Cabernet Sauvignon wines (Australia, Chile and China).

Effect of Particle Size and Impact Velocity on Collision Behaviors Between Nano-Scale TiN Particles: MD Simulation.

Inter-particle bonding formation which determines qualities of nano-scale ceramic coatings is influenced by particle collision behaviors during high velocity collision processes. In this study, collision behaviors between nano-scale TiN particles with different diameters were illuminated by using Molecular Dynamics simulation through controlling impact velocities. Results show that nano-scale TiN particles exhibit three states depending on particle sizes and impact velocities, i.e., bonding, bonding with localized fracturing, and rebounding. These TiN particles states are summarized into a parameter selection map providing an overview of the conditions in terms of particle sizes and velocities. Microstructure results show that localized atoms displacement and partial fracture around the impact region are main reasons for bonding formation of nano-scale ceramic particles, which shows differences from conventional particles refining and amorphization. A relationship between the adhesion energy and the rebound energy is established to understand bonding formation mechanism for nano-scale TiN particle collision. Results show that the energy relationship is depended on the particle sizes and impact velocities, and nano-scale ceramic particles can be bonded together as the adhesion energy being higher than the rebound energy.

Epidermal growth factor receptor-targeted immune magnetic liposomes capture circulating colorectal tumor cells efficiently.

AIM: To compare the capacity of newly developed epidermal growth factor receptor (EGFR)-targeted immune magnetic liposomes (EILs) vs epithelial cell adhesion molecule (EpCAM) immunomagnetic beads to capture colorectal circulating tumor cells (CTCs). METHODS: EILs were prepared using a two-step method, and the magnetic and surface characteristics were confirmed. The efficiency of capturing colorectal CTCs as well as the specificity were compared between EILs and EpCAM magnetic beads. RESULTS: The obtained EILs had a lipid nanoparticle structure similar to cell membrane. Improved binding with cancer cells was seen in EILs compared with the method of coupling nano/microspheres with antibody. The binding increased as the contact time extended. Compared with EpCAM immunomagnetic beads, EILs captured more CTCs in peripheral blood from colorectal cancer patients. The captured cells showed consistency with clinical diagnosis and pathology. Mutation analysis showed same results between captured CTCs and cancer tissues. CONCLUSION: EGFR antibody-coated magnetic liposomes show high efficiency and specificity in capturing colorectal CTCs.

[Repression of Nitrogen and Phosphorus Release from Lakeshore Sediment by Five Littoral-zone Plants].

The article researched the effect of Iris pseudacorus L.,Paspalum distichum L.,Leersia hexandra Swartz,Ludwigia peploides and Hydrocotyle vulgaris on the nitrogen and phosphorus repression in sandy soil from lower reaches of Yangtze River and clay from stored littoral zone. The result indicated that plants had a significant inhibitory effect on total phosphorus release from sediment, with concentration in overlaying water below 0.02 mg·L-1 in Paspalum distichum L., Hydrocotyle vulgaris, Iris pseudacorus group, below 0.03 mg·L-1 in Leersia hexandra Swartz, Ludwigia peploides group; with release rate below 0.1 d-1 in Leersia hexandra Swartz and Ludwigia peploides group, below 0.05 d-1 in Paspalum distichum L., Hydrocotyle vulgaris, Iris pseudacorus group. While the plants were proved to aggravate total nitrogen release by accumulating in sediment, with concentration in overlaying water below 0.4 mg·L-1 in Paspalum distichum and Iris pseudacorus L. group; with release rate below 0.02 mg·L-1. Root weight density, root length density, root surface area density were major factors, which increased the proportion of particles in sediment with diameter of below 50 µm, therefore decreased sediment resuspension against hydraulic disturbance; the root system also enriched total nitrogen in sediment and absorbed phosphorus from sediment. These five kinds of plants in terrestrial-aquatic transverse actually repressed nitrogen and phosphorus release from sediment in two ways mentioned above, Paspalum distichum L. and Iris pseudacorus L. possessed the best effect due to their developed root system, followed by Leersia hexandra Swartz and Hydrocotyle vulgaris, and Ludwigia peploides had the least effect.

[Pollution Characteristics and Evaluation of Nitrogen, Phosphorus and Organic Matter in Sediments of Shanmei Reservoir in Fujian, China].

In order to illuminate pollutants distribution characteristics in sediment of Shanmei Reservoir, sediment samples at 47 sampling stations were collected (include 8 column samples), and concentrations of total nitrogen, total phosphorus and organic matter in the sediment of each station were measured. C/N and the correlation of TN, TP and OM were also analyzed. Finally, pollution assessment for contaminated layer sediments was conducted. The results showed that the average contents of TN, TP and OM (mass fraction) were 1,180 mg · kg⁻¹, 642 mg · kg⁻¹ and 3.30% in the contaminated layer of sediments. Concentrations of total nitrogen and total phosphorus were low and stable at the depth of the normal layer. C/N of the contaminated layer of sediments was much higher than those in normal lakes, which showed that large part of OM came from natural land-based sources. Besides, a small part of OM came from phytoplankton, zooplankton and algae. Any two of TN,TP and OM were significantly correlated. This result showed that most of the nitrogen and phosphorus were in the organic form, and they came from similar sources. Evaluation results showed that both organic index and organic nitrogen belonged to the clean category. TP was at a moderate pollution level but not far from the category of heavy pollution.

[Response of Inflow Water Quality to Land Use Pattern in Northern Watershed of Lake Erhai].

The inherent relationship between land use pattern and inflow water quality is essential for nonpoint source pollution study. Response of inflow river quality to land use pattern in Northern part of Lake Erhai Watershed was analyzed in aspects of land use composition and configuration using spatial analysis and statistical analysis methods. The results indicated that as land use composition indexes, average slope and vegetation area percentage had significant relationship with TN and TP of inflow rivers. As land use configuration indexes, patch density, patch density of agriculture land and landscape shape index of water had significant relationship with TP and NH4+-N of inflow rivers. Response of inflow river quality to land use pattern was better at class level than at landscape level. Water quality response indicators were TP in rainy season and NH4+-N in dry season, of which regression adjustment coefficient R2 was 0.761 and 0.978, respectively. Response of inflow river quality to land use pattern was better in dry season than in rainy season, and the water quality response indicators were TN, TP and NH4+-N. Improving vegetation coverage and agriculture land intensive degree and avoiding human disturb to natural water area especially in dry season were suggested in nonpoint source pollution control of northern watershed of Lake Erhai Watershed. Later research on relationship between land use configuration and inflow river quality should better be at class level.

[Effect of inactivation agents on the phosphorus release from sediment of Lake Dianchi at different temperature].

The influence of temperature on P release from sediment of Lake Dianchi was discussed. Two kinds of inactivation agent schemes (Al2SO4.18H2O and PAC-Polymeric Aluminum Chloride) were used. The results show that the P release amount from sediment increased as the environmental temperature increased. As temperature raised 10 degrees C, the TP release amount increased 1.22%-38.69%, the DTP release amount increased 4.79%-76.82%. From 25 degrees C to 35 degrees C, the sediment had the largest P release increment. When temperature rose, the oxygen demand in the overlying water increased. Then the transformation speed of Fe3+ to Fe2+ increased, and then the release of Fe-P in sediment accelerated. On the other hand, microbe activity made the release possible through the transformation from organic-phosphorus to inorganic-phosphorus. The inactivation agents used here have significant effect on restraining the phosphorus release from sediment and the capture of particles containing phosphorus in overlying water. PAC had better P inactivation effect than Al2SO4 at 25 degrees C. Inhibition rate of P release from sediment by PAC was about 0.49%, 1.32%, 1.03% higher than Al2SO4 at 5, 15 and 25 degrees C, respectively. As the temperature rose to 35 degrees C, the capacity that PAC restricted P was weakened, so the effect of P release inhibition was weakened. Inactivation rate of Al2SO4 was higher about 2.25% than PAC to P from sediment at 35 degrees C. Temperature of sediments in PAC sets is 2-3 degrees C lower than that of Al2SO4 sets.

Influence of phosphorus on Microcystis growth and the changes of other environmental factors.

The growth processes of Microcystis aeruginosa (FACHB-41) in simulated Taihu Lake water with different phosphorus concentrations were investigated using laboratory microcosms. The algal biomass increased with the increase of phosphorus concentration when it was lower than 0.445 mg/L, while the dissolved oxygen (DO) and pH increased, dissolved inorganic nitrogen(DIN) and light intensity underwater (I) decreased. Responding to the changes of the "environmental factors", the cellular carbohydrate and its ratio to cellular protein decreased generally as phosphorus increased. However, when phosphorus concentration was higher than 1.645 mg/L, the biomass, the "environmental factors", the cellular carbohydrate and its ratio to cellular protein did not change likewise. Since the environmental factors and the physiological and biochemical responses are important factors, the change of environmental factors and cell physiology and biochemistry induced by phosphorus may become the key factors that steer the growth and dominance of Microcystis under certain conditions. To sum up, phosphorus not only stimulate the growth of Microcystis directly by supplying nutrient element, but also has complex interactions with other "environmental factors" and play important roles in the growth processes of Microcystis.