Spatial distribution of heavy metal contaminants: The effects of water-sediment regulation in the Henan section of the Yellow River.

Water-sediment regulation (WSR) affects sediment transport in the middle and lower reaches of the Yellow River through periodic interception of sediment by dams and alteration of downstream flow rates, which leads to redistribution and recycling of elements. In this study, based on the evaluation of seven heavy metals (V, Cr, Ni, Co, Cu, Zn, and Cd) in water, sediment and suspended particulate matter (SPM) in the Henan section of the Yellow River, the effects of WSR on the redistribution and risk of release of metals to the downstream aquatic environment were investigated, and the range of impact and pollution sources were determined. Dissolved metals were well below guideline values for water quality, but Cd, Cr, and Cu were enriched in the sediments, especially in the reservoir, and the pollution load index (PLI) results indicated that the contamination in the study area remained very low. The level of contamination was decreased, and metals migrated downstream after WSR. The chemical speciation of metals indicates that anthropogenic input of metals occurs in upstream tributaries, and the risk of release of metals in the sediments increases after WSR, but the spatial distribution of the risk is more homogeneous. The distribution coefficient explains the distribution pattern of pollution, where SPM carries pollutants to the downstream while formed surface sediments through natural deposition during the sand-discharge stage. Based on geological and field investigations, upstream gold mining and downstream riverbank cultivation activities in the study area are potential sources of Cu and Cd pollution. These findings are crucial to the better understanding of patterns of metal release from artificial impoundments in river systems and provide a theoretical basis for ecological development in the Yellow River Basin.

Effects of diarylbutane lignans from Schisandra chinensis fruit on SARS-CoV-2 3CLpro and PLpro and their in vitro anti-inflammatory properties.

Background: Schisandra chinensis fruit is a well-known traditional Chinese medicine (TCM), whose extract has a potent inhibitory effect on the severe acute respiratory syndrome-coronavirus-2 (SARS­CoV­2) 3-chymotrypsin-like protease (3CLpro) and papain-like protease (PLpro). Purpose: This work aims to find the active components from the fruit of S. chinensis against SARS­CoV­2 3CLpro and PLpro. Materials and methods: The chemical constituents of the fruit of S. chinensis were retrieved based on the electronic databases, such as Web of Science, PubMed, Medline Plus, and CNKI. Molecular docking was used to screen the active components against SARS­CoV­2 3CLpro and PLpro. Potential hit compounds were further evaluated by enzymatic activity assay. Furthermore, the anti-inflammatory activities of the active compounds were further explored using the phorbol-12-myristate-13-acetate (PMA)-induced THP1 cells model. Results: In this work, we retrieved 75 components of S. chinensis fruit, including 62 dibenzocyclooctadiene-type lignans, 3 diarylbutane-type lignans, 2 tetrahydrofuran-type lignans, and 8 nortriterpenoids. Combining molecular docking study and in vitro experiments, we found that pregomisin (63), meso­dihydroguaiaretic acid (64), and nordihydroguaiaretic acid (65) could potently inhibit 3CLpro with IC50 values of 3.07 ± 0.38, 4.12 ± 0.38, and 6.06 ± 0.62 µM, respectively, and inhibit PLpro with IC50 values of 5.23 ± 0.33, 4.24 ± 0.46, and 16.28 ± 0.54 µM, respectively. Interestingly, compounds 63, 64, and 65 also have potent activities of regulating the inflammatory response in vitro. Conclusion: Our results suggest that compounds 63, 64, and 65 may be promising SARS-CoV-2 3CLpro and PLpro inhibitors and anti-inflammatory.

Identification of a secondary Q-marker in high-quality ecotypes of Carthamus tinctorius L. and exploration of the target preference.

Safflower (Carthamus tinctorius) has the efficacy for promoting blood circulation and preventing cardiovascular and Alzheimer's diseases and is thus a valuable medicinal and functional food plant. However, how to evaluate high-quality safflower is still a problem. To differentiate intraspecies ecotypes and illustrate the mechanisms of differential metabolites of C. tinctorius from different regions, this study combined the widely targeted metabolome, weighted network pharmacology, and molecular docking to filter bioactive compounds and predict the target preference. The results indicated that kaempferol is suitable as a secondary Q-marker to differentiate intraspecies ecotypes. In secondary metabolites, the average content of kaempferol and its derivates in C. tinctorius from Sichuan is three times that of other areas, which have the potential for the targeted medicine of CA2 and TNF. In volatile metabolites, isoaromadendrene epoxide has the potential as a specifically targeted medicine of RXRA. The change of the target preference could be the reason for the difference in drug efficacy among different varieties of C. tinctorius. It is reasonable that Sichuan was recognized as a high-quality ecotype producing region of C. tinctorius in China, which promotes blood circulation and removes blood stasis. This study provides an innovative method to differentiate intraspecies ecotypes and explore their target preference.

Exploring the active compounds and potential mechanism of the anti-nonalcoholic fatty liver disease activity of the fraction from Schisandra chinensis fruit extract based on multi-technology integrated network pharmacology.

ETHNOPHARMACOLOGICAL RELEVANCE: Schisandra chinensis fruit is a well-known traditional Chinese medicine (TCM) that has been used to treat various liver diseases. Our previous study revealed that its extract is effective against nonalcoholic fatty liver disease (NAFLD). AIM OF THIS STUDY: This study aimed to elucidate the active components and explore the underlying mechanisms of action of S. chinensis fruit in the treatment of NAFLD. MATERIALS AND METHODS: A HepG2 cell model was used to screen the anti-NAFLD activity of the fraction from S. chinensis fruit extract. Ultra-performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF/MS) was used to determine the components of the active fraction. Active compounds, potential targets, and key pathways were predicted for the active fraction treatment of NAFLD using network pharmacology. The anti-NAFLD effects of the active fraction and core active compound 3 were further validated using a high-fat diet (HFD)-induced NAFLD mouse model, intraperitoneal glucose tolerance test (IPGTT), and intraperitoneal insulin tolerance test (IPITT). Related hepatic mRNA expression was detected using quantitative reverse transcription-polymerase chain reaction (qRT-PCR) to preliminarily validate the mechanism. RESULTS: In vitro experiments showed that the active fraction of S. chinensis fruit ethanol (EtOH) extract was mainly concentrated in the soluble fraction of petroleum ether (PET). Thirty-seven lignans were identified in this active fraction using UPLC-Q-TOF/MS. Network pharmacology studies have indicated that its anti-NAFLD effects lie in three major active lignans (3, 24, and 27) contained in PET, which may regulate the insulin resistance signaling pathway. In vivo experiments demonstrated that PET and core active compound 3 treatment significantly attenuated hepatic steatosis and reduced the levels of serum alanine transaminase (ALT), aspartate transaminase (AST), insulin, malondialdehyde (MDA), hepatic triglyceride (TG), and total cholesterol (TC) in HFD-induced mice (P < 0.05). Moreover, treatment with PET and compound 3 alleviated glucose tolerance and insulin resistance. These beneficial effects can be achieved by regulating the expression of Pik3ca, Gsk3ß, Jnk1, and Tnf-α. CONCLUSION: This study identified the main active fraction and compounds responsible for the anti-NAFLD activity of S. chinensis fruit. This mechanism may be related to regulation of the resistance pathway.

Metabolic profiling on the analysis of different parts of Schisandra chinensis based on UPLC-QTOF-MS with comparative bioactivity assays.

The Schisandra chinensis is an important edible plant, and previous phytochemical research focused on the S. chinensis fruit (SF) due to its long history as traditional Chinese medicine. Schisandra chinensis fruit was used as an astringent tonic to astringe the lungs and the kidneys, replenish energy, promote the production of body fluids, tonify the kidney, and induce sedation. The components of S. chinensis, such as its stems (SS), leaves (SL), and roots (SR), have drawn little attention regarding their metabolites and bioactivities. In this study, a strategy of combining a chemical database with the Progenesis QI informatics platform was applied to characterize the metabolites. A total of 332 compounds were tentatively identified, including lignans, triterpenoids, flavonoids, tannins, and other compound classes. Heatmap and principal component analysis (PCA) showed remarkable differences in different parts of the plants. By multiple orthogonal partial least-squares discriminant analyses (OPLS-DA), 76 compounds were identified as potential marker compounds that differentiate these different plant parts. Based on the variable influence on the projection score from OPLS-DA, the active substances including gomisin D, schisandrol B, schisantherin C, kadsuranin, and kadlongilactone F supported the fact that the biological activity of the roots was higher than that of the fruit. These substances can be used as marker compounds in the plant roots, which likely contribute to their antioxidant and anti-inflammatory activities. The plant roots could be a new medicinal source that exhibits better activity than that of traditional medicinal parts, which makes them worth exploring.

Heavy-Metal Speciation Distribution and Adsorption Characteristics of Cr (VI) in the Soil within Sewage Irrigation Areas.

While sewage irrigation relieves water shortages in Northern China, its excessive application triggers a series of environmental problems, such as heavy-metal pollution. Soil profile and river sediment profile samples from the sewage irrigation area (SIA) were collected by selecting the farmlands in which sewage irrigation activity has been reported since the 1960s, around Huiji River (HJR) and Huafei River (HFR) in Kaifeng, Henan Province, China, as research areas. In this study, the total amount of heavy metals (Cr, Cd, Pb, Mn, Zn, and Ni) and the heavy-metal speciation analysis using the modified BCR sequential extraction method were used to evaluate the impacts of wastewater on agricultural soils and the potential risk. Furthermore, the least contaminated Cr (VI) was selected for the study of adsorption characteristics to determine the environmental capacity of soils for heavy metals when the composition of wastewater changes under long-term effluent irrigation conditions. The results show that: (1) the concentrations of heavy metals in soil continuously decreased with depth, while the opposite was observed in sediment, reflecting the continuous improvement in water quality over the historical period; (2) In the topsoil, the mean concentrations (mg·kg−1) in rank order are as follows: Mn (588.68) > Zn (284.21) > Pb (99.76) > Cr (76.84) > Ni (34.71) > Cd (3.25), where Cd exceeded the control value by 3.15 times around HFR, and sediment samples also showed higher heavy metal concentrations in HFR than in HJR; (3) Speciation distribution and risk assessment code (RAC) indicate that Mn and Cd were at medium risk and that Cd warrants attention due to its being a non-essential toxic element in humans; (4) The adsorption rates of soil in various layers in different profiles within SIAs for Cr (VI) gradually increased with the increasing initial content of Cr (VI). Among the three isothermal adsorption models, the fit result obtained by the Langmuir equation was superior to those obtained by the Freundlich equation and the linear equation.

Chemical Characterization and Potential Mechanism of the Anti-Asthmatic Activity of a Subfraction from Schisandra chinensis Fruit Extract.

Schisandra chinensis fruit is a widely edible and medicinal resource, whose extract had a good inhibitory effect on airway inflammation in asthmatic mice. However, the main active components remain unknown. In this work, we found that PET2, a subfraction of its ethanolic extract petroleum ether, displayed significant anti-inflammatory effects in interleukin (IL)-4/tumor necrosis factor (TNF)-α-stimulated BEAS-2B cells. Meanwhile, in the ovalbumin (OVA)-induced allergic asthma mice model, PET2 (200 and 400 mg/kg) had significant effects on attenuating airway inflammatory cell infiltration and reducing serum Th2-related cytokines. Further studies led to the isolation and identification of 14 compounds, guided by ultraperformance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF/MS)-based rapid characterization of chemical constituents. Combining network pharmacology analysis and in vitro experiments, we found that six compounds from PET2 had good anti-inflammatory properties. The potential mechanism may be involved in Fc epsilon RI, T cell receptor, and Jak-STAT signaling pathways. This study clarified the anti-inflammatory properties of the main active fraction and active compounds of S. chinensis fruit and provided a theoretical basis for its anti-asthma scientific utilization.

Classification-based strategies to simplify complex traditional Chinese medicine (TCM) researches through liquid chromatography-mass spectrometry in the last decade (2011-2020): Theory, technical route and difficulty.

The difficulty of traditional Chinese medicine (TCM) researches lies in the complexity of components, metabolites, and bioactivities. For a long time, there has been a lack of connections among the three parts, which is not conducive to the systematic elucidation of TCM effectiveness. To overcome this problem, a classification-based methodology for simplifying TCM researches was refined from literature in the past 10 years (2011-2020). The theoretical basis of this methodology is set theory, and its core concept is classification. Its starting point is that "although TCM may contain hundreds of compounds, the vast majority of these compounds are structurally similar". The methodology is composed by research strategies for components, metabolites and bioactivities of TCM, which are the three main parts of the review. Technical route, key steps and difficulty are introduced in each part. Two perspectives are highlighted in this review: set theory is a theoretical basis for all strategies from a conceptual perspective, and liquid chromatography-mass spectrometry (LC-MS) is a common tool for all strategies from a technical perspective. The significance of these strategies is to simplify complex TCM researches, integrate isolated TCM researches, and build a bridge between traditional medicines and modern medicines. Potential research hotspots in the future, such as discovery of bioactive ingredients from TCM metabolites, are also discussed. The classification-based methodology is a summary of research experience in the past 10 years. We believe it will definitely provide support and reference for the following TCM researches.

Effect of spleen-invigorating, Qi-replenishing and blood-arresting formula on zebrafish models with simvastatin-induced hemorrhage caused by spleen failing to control blood, in terms of theory of Traditional Chinese Medicine.

OBJECTIVE: To investigate the hemostasis effect of spleen-invigorating, Qi-replenishing and blood-arresting formula, on a zebrafish models with simvastatin-induced hemorrhage, and with symptom pattern caused by spleen failing to control blood, in terms of theory of Traditional Chinese Medicine (TCM). METHODS: In the first experiment, 60 AB strain wild type zebrafishes were randomly assigned into two groups: normal group and model group. The model group was treated with 50 µM simvastatin for 24 h. The second experiment: The melanin allele mutated Albino strain zebrafishes were divided into normal, model, A group and B group. The observational parameters were as follows: blood flow, velocity of movement, hemorrhage ratio and improvement ratio of hemorrhage. RESULTS: Hemorrhage ratio: in the first experiment, brain hemorrhage ratio was 75%. In the second experiment, heart hemorrhage ratio was 65%. Blood flow: compared with the normal group, there was a significantly decrease in the model group (P < 0.001). Velocity of movement: in the first experimental, compared with the normal group, there was a significantly decrease in the model group (P < 0.001). Improvement ratio of hemorrhage: agents A had little effect in heart hemorrhage of the zebrafish; agents B could reduce heart hemorrhage ratio of the zebrafish, and increase the improvement ratio of hemorrhage. CONCLUSION: The manifestation of zebrafish model with simvastatin-induced hemorrhage is basically similar to that of the clinical symptom pattern caused by spleen's failure to control blood. The Spleen-invigorating, Qi-replenishing and Blood-arresting Formula can reduce the heart hemorrhage ratio of zebrafish induced by simvastatin, and increase the Improvement ratio of hemorrhage.