[Evaluation of nutritional value of Bambusae Concretio Silicea based on content of 15 amino acids].

The content of 15 total amino acids(TAAs) in Bambusae Concretio Silicea was determined by HPLC with phenyl-isothiocyanate(PITC) for pre-column derivatization. The results showed that the content of TAA was 0.61-12.25 mg·g~(-1), and aspartic acid(Asp), glutamic acid(Glu), proline(Pro), glycine(Gly), and valine(Val) were the top five amino acids in terms of the average content. The content of essential amino acids(EAAs), conditionally essential amino acids(CEAAs), non-essential amino acids(NEAAs), and medicinal amino acids(MAAs) was 0.24-4.75, 0.30-4.73, 0.40-7.50, and 0.36-6.51 mg·g~(-1), respectively. Among the delicious amino acids, sweet amino acids(SAA), bitter amino acids(BAA), fresh-taste amino acids(FAAs), and odourless amino acids(OAAs) had the content of 0.22-4.70, 0.19-4.03, 0.13-2.26, and 0.06-1.26 mg·g~(-1), respectively. The 21 batches of Bambusae Concretio Silicea samples presented the same composition but significant differences in the content of amino acids. Among the three producing areas, Guangdong was the area where the samples had the highest content of TAAs, EAAs, CEAAs, NEAAs, MAAs, and delicious amino acids. Furthermore, the ratio of amino acid(RAA), ratio coefficient of amino acid(RCAA), and score of ratio coefficient of amino acid(SRCAA) were calculated to evaluate the nutritional value of Bambusae Concretio Silicea. The results showed that the Bambusae Concretio Silicea samples from Guangdong had better nutritional value. The nutritional value evaluation based on the content of 15 amino acids was proposed to provide data support for the quality grading of Bambusae Concretio Silicea and lay a foundation for the development and utilization of the medicinal material resources.

Identification of a Novel Coumarins Biosynthetic Pathway in the Endophytic Fungus Fusarium oxysporum GU-7 with Antioxidant Activity.

Coumarins are generally considered to be produced by natural plants. Fungi have been reported to produce coumarins, but their biosynthetic pathways are still unknown. In this study, Fusarium oxysporum GU-7 and GU-60 were isolated from Glycyrrhiza uralensis, and their antioxidant activities were determined to be significantly different. Abundant dipeptide, phenolic acids, and the plant-derived coumarins fraxetin and scopoletin were identified in GU-7 by untargeted metabolomics, and these compounds may account for its stronger antioxidant activity compared to GU-60. Combined with metabolome and RNA sequencing analysis, we identified 24 potentially key genes involved in coumarin biosynthesis and 6 intermediate metabolites. Interestingly, the best hit of S8H, a key gene involved in hydroxylation at the C-8 position of scopoletin to yield fraxetin, belongs to a plant species. Additionally, nondestructive infection of G. uralensis seeds with GU-7 significantly improved the antioxidant activity of seedlings compared to the control group. This antioxidant activity may depend on the biological characteristics of endophytes themselves, as we observed a positive correlation between the antioxidant activity of endophytic fungi and that of their nondestructively infected seedlings. IMPORTANCE Plant-produced coumarins have been shown to play an important role in assembly of the plant microbiomes and iron acquisition. Coumarins can also be produced by some microorganisms. However, studies on coumarin biosynthesis in microorganisms are still lacking. We report for the first time that fraxetin and scopoletin were simultaneously produced by F. oxysporum GU-7 with strong free radical scavenging abilities. Subsequently, we identified intermediate metabolites and key genes in the biosynthesis of these two coumarins. This is the first report on the coumarin biosynthesis pathway in nonplant species, providing new strategies and perspectives for coumarin production and expanding research on new ways for plants to obtain iron.

[Textual research on Bambusae Concretio Silicea].

By studying various ancient texts such as herbal classics and medical literature from different eras, it was found that there were discrepancies in the records about Bambusae Concretio Silicea(Tian Zhu Huang). In order to establish an accurate foundation, this research was based on ancient herbal literature and combined with plant morphology and investigative studies to examine its earliest mentions in ancient texts, nomenclature, medicinal properties, indications, and quality assessment standards. In the early records, Bambusae Concretio Silicea was referred to by several different names, such as "Zhu Huang" "Tian Zhu Huang" "Zhu Gao" "Zhu Tang", and "Zhu Huang". The earliest known formal usage of the name "Tian Zhu Huang" was found in the book Ri Hua-zi's Materia Medica(Ri Hua Zi Ben Cao). Throughout various ancient texts, the earliest recorded information about Bambusae Concretio Silicea also appeared in Ri Hua-zi's Materia Medica, not in Materia Medica of Sichuan(Shu Ben Cao) or other ancient texts. Ri Hua-zi's Materia Medica provided relevant descriptions of its origin, medicinal properties, and indications, albeit with some errors due to limited knowledge. However, this has been a valuable starting point for future research on Bambusae Concretio Silicea and holds pioneering significance in forming a mature system. As the research delved deeper, the medicinal properties of Bambusae Concretio Silicea have been consistent since Ri Hua-zi's Materia Medica, and the understanding has gradually improved through years of clinical verification. During the investigation process, the authors found limited records on the quality evaluation of Bambusae Concretio Silicea in ancient texts. Although the information is scarce, it serves as a foundational basis for establishing corresponding quality grading standards for Bambusae Concretio Silicea in the future.

Construction of Hybrid Bimetallic Uranyl Compounds Based on a Preassembled Terpyridine Metalloligand.

Six hybrid uranyl-transition metal compounds [UO2 Ni(cptpy)2 (HCOO)2 (DMF)(H2 O)] (1), [UO2 Ni(cptpy)2 (BTPA)2 ] (2), [UO2 Fe(cptpy)2 (HCOO)2 (DMF)(H2 O)] (3), [UO2 Fe(cptpy)2 (BTPA)2 ] (4), [UO2 Co(cptpy)2 (HCOO)2 (DMF)(H2 O)] (5), and [UO2 Co(cptpy)2 (BTPA)2 ] (6), based on bifunctional ligand 4'-(4-carboxyphenyl)-2,2':6',2''-terpyridine (Hcptpy) are reported (H2 BTPA = 4,4'-biphenyldicarboxylic acid). Single-crystal XRD revealed that all six compounds feature similar metalloligands, which consist of two cptpy- anions and one transition metal cation. The metalloligand M(cptpy)2 can be considered to be an extended linear dicarboxylic ligand with length of 22.12 Å. Compounds 1, 3, and 5 are isomers, and all of them feature 1D chain structures. The adjacent 1D chains are connected together by hydrogen bonds and π-π interactions to form a 3D porous structure, which is filled with solvent molecules and can be exchanged with I2 . Compounds 2, 4, and 6 are also isomers, and all of them feature 2D honeycomb (6,3) networks with hexagonal units of dimensions 41.91×26.89 Å, which are the largest among uranyl compounds with honeycomb networks. The large aperture allows two sets of equivalent networks to be entangled together to result in a 2D+2D→3D polycatenated framework. Remarkably, these uranyl compounds exhibit high catalytic activity for cycloaddition of carbon dioxide. Moreover, the geometric and electronic structures of compounds 1 and 2 are systematically discussed on the basis of DFT calculations.

Temperature-Triggered Structural Dynamics of Non-Coordinating Guest Moieties in a Fluorescent Actinide Polyrotaxane Framework.

We present here the synthesis of a novel fluorescent actinide polyrotaxane compound URCP1 through the utilization of an end-cutting pseudorotaxane precursor with only the cucurbit[6]uril (CB[6]) macrocyclic components acting as linking struts. The non-coordinating guest motif in the obtained polyrotaxane, with increased freedom and structural flexibility, can display intriguing temperature-triggered conformational variations inside the cavity of CB[6], which was clearly evidenced by crystallographic snapshots at different temperatures. Notably, this observation of temperature-triggered structural dynamics in URCP1 represents the first report of actinide polyrotaxane with such feature in solid-state. Moreover, URCP1 has a high photoluminescence quantum yield (PLQY) of 49.8 %, comparable to other luminescent uranyl compounds, and can work as a fluorescent probe to selectively detect Fe3+ over other eight competing cations in aqueous solution, with the limit of detection being as low as 4.4×10-3  ppm.

Stepwise Assembly of a Multicomponent Heterometallic Metal-Organic Framework via Th6-Based Metalloligands.

Herein we present a new metalloligand, Th6L12 [IHEP-10; L = 4-pyrazolecarboxylic acid (H2PyC)], which can be used to generate a novel multicomponent heterometallic metal-organic framework (MOF), [[Cu3(µ3-OH)(NO3)(H2O)2]2Th6(µ3-O)4(µ3-OH)4(PyC)6(HPyC)6(H2O)6](NO3)2 (IHEP-11), through further assembly with second [Cu3(µ3-OH)(PyC)3] clusters. In IHEP-11, six Cu3 clusters are connected by six NO3- anions to form an unprecedented annular Cu18 cluster, which can be viewed as a 12-connected node to link with 12 Th6 clusters, resulting a 4,12-connected shp net. Benefiting from the cationic framework and 3D porous structure, IHEP-11 can efficiently remove ReO4- (an analogue of radioactive 99TcO4-) from aqueous solution in a wide pH range. This work highlights the feasibility of constructing multicomponent MOFs through a step-by-step synthesis strategy based on metalloligands.

Double-Layer Nitrogen-Rich Two-Dimensional Anionic Uranyl-Organic Framework for Cation Dye Capture and Catalytic Fixation of Carbon Dioxide.

A novel two-dimensional double-layer anionic uranyl-organic framework, U-TBPCA {[NH2(CH3)2][(UO2)(TBPCA)], where H3TBPCA = 4,4',4″-s-triazine-1,3,5-triyltripamino-methylene-cyclohexane-carboxylate}, with abundant active sites and stability was obtained by assembling UO2(NO3)2·6H2O and a triazine tricarboxylate linker, TBPCA3-. Due to the flexibility of the ligand and diverse coordination modes between carboxyl groups and uranyl ions, U-TBPCA exhibits an intriguing topological structure and steric configuration. This double-layer anionic uranyl-organic framework is highly porous and can be used for selective adsorption of cationic dyes. Due to the presence of high-density metal ions and basic -NH- groups, U-TBPCA acts as an effective heterogeneous catalyst for the cycloaddition reaction of carbon dioxide with epoxy compounds. Moreover, the various modes of coordination between the tricarboxylic ligand and uranyl ion were studied by density functional theory calculations, and several simplified models were established to probe the influence of hydrogen bonding between carbon dioxide and U-TBPCA on the ability of U-TBPCA to bind carbon dioxide. This work should aid in improving our understanding of the coordination behavior of uranyl ion as well as the development and utilization of new actinide materials.

Molecular Spring-like Triple-Helix Coordination Polymers as Dual-Stress and Thermally Responsive Crystalline Metal-Organic Materials.

Elastic metal-organic materials (MOMs) capable of multiple stimuli-responsiveness based on dual-stress and thermally responsive triple-helix coordination polymers are presented. The strong metal-coordination linkage and the flexibility of organic linkers in these MOMs, rather than the 4 Šstacking interactions observed in organic crystals, causes the helical chain to act like a molecular spring and thus accounts for their macroscopic elasticity. The thermosalient effect of elastic MOMs is reported for the first time. Crystal structure analyses at different temperatures reveal that this thermoresponsiveness is achieved by adaptive regulation of the triple-helix chains by fine-tuning the opening angle of flexible V-shaped organic linkers and rotation of its lateral conjugated groups to resist possible expansion, thus demonstrating the vital role of adaptive reorganization of triple-helix metal-organic chains as a molecular spring-like motif in crystal jumping.

Solar-Driven Nitrogen Fixation Catalyzed by Stable Radical-Containing MOFs: Improved Efficiency Induced by a Structural Transformation.

Herein we present a new viologen-based radical-containing metal-organic framework (RMOF) Gd-IHEP-7, which upon heating in air undergoes a single-crystal-to-single-crystal transformation to generate Gd-IHEP-8. Both RMOFs exhibit excellent air and water stability as a result of favorable radical-radical interactions, and their long-lifetime radicals result in wide spectral absorption in the range 200-2500 nm. Gd-IHEP-7 and Gd-IHEP-8 show excellent activity toward solar-driven nitrogen fixation, with ammonia production rates of 128 and 220 µmol h-1 g-1 , respectively. Experiments and theoretical calculations indicate that both RMOFs have similar nitrogen fixation pathways. The enhanced catalytic efficiency of Gd-IHEP-8 versus Gd-IHEP-7 is attributed to intermediates stabilized by enhanced hydrogen bonding.

Metal-Carboxyl Helical Chain Secondary Units Supported Ion-Exchangeable Anionic Uranyl-Organic Framework.

As a less explored avenue, actinide-based metal-organic frameworks (MOFs) are worth studying for the particularity of actinide nodes in coordination behaviour and assembly modes. In this work, an azobenzenetetracarboxylate-based anionic MOF supported by uranyl-carboxyl helical chain units was synthesized, incorporating linear uranyl as the metal centre. This kind of helical chain-type building unit is reported for the first time in uranyl-based MOFs. Structural analysis reveals that the formation of helical chain secondary units can be attributed to restricted equatorial coordination of rigid flat azobenzene ligand to uranyl centres. Meanwhile, this newly-synthesized anionic material has been used to remove Eu3+ ions, as a non-radioactive surrogate of Am3+ ion, through an ion-exchange process with [(CH3 )2 NH2 ]+ ions in its open channels, as evidenced by a combination of 1 H NMR spectroscopy, EDS and PXRD.

Coordination of Eu(III) with 1,10-Phenanthroline-2,9-dicarboxamide Derivatives: A Combined Study by MS, TRLIF, and DFT.

Tetradentate 1,10-phenanthroline-2,9-dicarboxamide (PDAM) derivatives have been well documented as effective binding ligands toward MA(III) and Ln(III), while the structural analysis and species determination of the complexes are still limited. Herein, we report a combined study on the coordination of Eu(III) with PDAM derivatives using electrospray ionization mass spectrometry (ESI-MS), time-resolved laser-induced fluorescence (TRLIF), and density functional theory (DFT) calculations. PDAM derivatives here involve N,N'-diethyl-N,N'-diethyl-2,9-diamide-1,10-phenanthroline (Et-Et-DAPhen), N,N'-dibutyl-N,N'-dibutyl-2,9-diamide-1,10-phenanthroline (But-But-DAPhen), and N,N'-dihexyl-N,N'-dihexyl-2,9-diamide-1,10-phenanthroline (Hex-Hex-DAPhen). The collision-induced dissociation (CID) test shows that these alkyl-DAPhen ligands coordinate strongly with Eu(III), given that the coordination moieties remain intact during CID. The 1/2 EuIII-L species was found to be the dominant component for all three ligands, as evidenced by ESI-MS and fluorescence titration. The fluorescence decay results indicate that the hydration numbers of Eu(III) are reduced from 9 to 1 upon complexation, in agreement with the fact that the 1/2 EuIII-L species are formed, and eight water molecules are exactly replaced by eight donor atoms of two alkyl-DAPhen ligands. In addition, the DFT calculations suggest that the 1:2 EuIII-L species is more stable than the 1/1 EuIII-L species and the Eu-oxygen/nitrogen (Eu-O/N) bonds have a dominant ionic character, with the O atoms having stronger electron-donating abilities toward Eu(III) in comparison to the N atoms.

Theoretical Insights into the Selective Extraction of Americium(III) over Europium(III) with Dithioamide-Based Ligands.

Separation of trivalent actinides An(III) from lanthanides Ln(III) is a worldwide challenge owing to their very similar chemical behaviors. It is highly desirable to understand the nature of selectivity for the An(III)/Ln(III) separation with various ligands through theoretical calculations because of their radiotoxicity and experimental difficulties. In this work, we have investigated three dithioamide-based ligands and their extraction behaviors with Am(III) and Eu(III) ions using the scalar-relativistic density functional theory. The results show that the dithioamide-based ligands have stronger electron donating ability than do the corresponding diamide-based ones. All analyses including geometry, Mulliken population, QTAIM (quantum theory of atoms in molecules), and NBO (natural bond orbital) suggest that the Am-S/N bonds possess more covalency compared to the Eu-S/N bonds, and the M-S bonds have more covalent character than the M-N bonds. Thermodynamic results reveal that N2,N9-diethyl-N2,N9-di-p-tolyl-1,10-phenanthroline-2,9-bis(carbothioamide) (L1) has a stronger complexing ability with metal ions owing to its rigid structure and that N6,N6'-diethyl-N6,N6'-di-p-tolyl-[2,2'-bipyridine]-6,6'-bis(carbothioamide) (L2) shows a higher selectivity for the Am(III)/Eu(III) separation. In addition, these dithioamide-based ligands possess Am(III)/Eu(III) selectivity higher than those of the corresponding diamide-based ones, although the former have weaker complexing ability with metal ions, probably due to the greater covalency of the M-S bonds. This theoretical evaluation provides valuable insights into the nature of the selectivity for the Am(III)/Eu(III) separation and information on designing of efficient An(III)/Ln(III) separation with dithioamide-based ligands.

Theoretical Insights into Preorganized Pyridylpyrazole-Based Ligands toward the Separation of Am(III)/Eu(III).

Pyridylpyrazole ligands have shown excellent competence for partitioning actinides from lanthanides. As far as we know, the preorganization structure of the ligand has a great impact on the extraction separation ability. However, the mechanism that works well for some ligands but fails for others needs to be clearly elucidated. In this work, we designed three various pyridylpyrazole ligands, BPP, BPBP, and BPPhen, and further preorganized one or both side pyrazole rings of these ligands. The properties of these ligands and the coordination structures, bonding nature and thermodynamic behaviors of the related Am(III) and Eu(III) complexes have been systematically studied in a theoretical fashion. All analyses of geometries, charge transfer, QTAIM (quantum theory of atoms in molecules) and NBO (natural bond orbital) suggest that the Am-N bonds possess more covalence compared to that of Eu-N bonds. According to the thermodynamic results, increasing the rigidity of the bridging skeleton rather than the side chain can enhance the extraction ability and Am(III)/Eu(III) selectivity of the ligand. This work may identify the reasonability of a useful approach on achieving highly efficient Am(III)/Eu(III) separation through tuning the preorganization level of the ligand and further provide meaningful theoretical basis on the input of preorganization toward ligand design and screening.

Insight into the Extraction Mechanism of Americium(III) over Europium(III) with Pyridylpyrazole: A Relativistic Quantum Chemistry Study.

Separation of trivalent actinides (An(III)) and lanthanides (Ln(III)) is one of the most important steps in spent nuclear fuel reprocessing. However, it is very difficult and challenging to separate them due to their similar chemical properties. Recently the pyridylpyrazole ligand (PypzH) has been identified to show good separation ability toward Am(III) over Eu(III). In this work, to explore the Am(III)/Eu(III) separation mechanism of PypzH at the molecular level, the geometrical structures, bonding nature, and thermodynamic behaviors of the Am(III) and Eu(III) complexes with PypzH ligands modified by alkyl chains (Cn-PypzH, n = 2, 4, 8) have been systematically investigated using scalar relativistic density functional theory (DFT). According to the NBO (natural bonding orbital) and QTAIM (quantum theory of atoms in molecules) analyses, the M-N bonds exhibit a certain degree of covalent character, and more covalency appears in Am-N bonds compared to Eu-N bonds. Thermodynamic analyses suggest that the 1:1 extraction reaction, [M(NO3)(H2O)6]2+ + PypzH + 2NO3- → M(PypzH)(NO3)3(H2O) + 5H2O, is the most suitable for Am(III)/Eu(III) separation. Furthermore, the extraction ability and the Am(III)/Eu(III) selectivity of the ligand PypzH is indeed enhanced by adding alkyl-substituted chains in agreement with experimental observations. Besides this, the nitrogen atom of pyrazole ring plays a more significant role in the extraction reactions related to Am(III)/Eu(III) separation compared to that of pyridine ring. This work could identify the mechanism of the Am(III)/Eu(III) selectivity of the ligand PypzH and provide valuable theoretical information for achieving an efficient Am(III)/Eu(III) separation process for spent nuclear fuel reprocessing.

A comparative study on the effect of promoting the osteogenic function of osteoblasts using isoflavones from Radix Astragalus.

Radix Astragalus has been shown to exert beneficial effects regarding the prevention postmenopausal osteoporosis. However, its mechanism of action remains to be investigated. Calycosin, formononetin, and calycosin-7-O-ß-d-glucoside are the main isoflavone constituents of Astragalus. In this study, the abilities of these 3 compounds to promote osteogenic function of osteoblasts were compared, and the structure-activity relationships of these osteotrophic isoflavones were determined. Calycosin exhibited a greater effect than formononetin and calycosin-7-O-ß-d-glucoside regarding improvements in osteogenic function of osteoblasts, as demonstrated by cell proliferation, alkaline phosphatase activity, collagen I and osteocalcin secretion, and the number and area of mineralized bone nodules. This suggests that calycosin may be better than formononetin and calycosin-7-O-ß-d-glucoside at preserving bone mass. In addition, calycosin, formononetin, and calycosin-7-O-ß-d-glucoside stimulate the expression of bone morphogenetic protein 2 and runt-related transcription factor 2 proteins, which indicates that all 3 agents may promote the osteogenesis of osteoblasts via regulation of bone morphogenetic protein 2 expression. In conclusion, calycosin may be the best candidate, with higher osteogenic activity than formononetin and calycosin-7-O-ß-d-glucoside. The higher osteogenic activity of calycosin could be attributable to the superiority of its chemical structure (a hydroxyl group at position C3 of Ring B and no glucosyl group).

Treatment of Radix Dipsaci extract prevents long bone loss induced by modeled microgravity in hindlimb unloading rats.

CONTEXT: Radix Dipsaci is a kidney tonifying herbal medicine with a long history of safe use for treatment of bone fractures and joint diseases in China. Previous studies have shown that Radix Dipsaci extract (RDE) could prevent bone loss in ovariectomized rats. OBJECTIVE: This study investigates the effect of RDE against bone loss induced by simulated microgravity. MATERIALS AND METHODS: A hindlimb unloading rat model was established to determine the effect of RDE on bone mineral density and bone microarchitecture. Twenty-four male Sprague-Dawley rats were divided into four groups (n = 6 per group): control (CON), hindlimb unloading with vehicle (HLU), hindlimb unloading treated with alendronate (HLU-ALN, 2.0 mg/kg/d), and hindlimb unloading treated with RDE (HLU-RDE, 500 mg/kg/d). RDE or ALN was administrated orally for 4 weeks. RESULTS: Treatment with RDE had a positive effect on mechanical strength, BMD, BMC, bone turnover markers, and the changes in urinary calcium and phosphorus excretion. MicroCT analysis showed that RDE significantly prevented the reduction of the bone volume fraction, connectivity density, trabecular number, thickness, tissue mineral density, and tissue mineral content as well as improved the trabecular separation and structure model index. DISCUSSION AND CONCLUSION: RDE was demonstrated to prevent the loss of bone mass induced by HLU treatment, which suggests the potential application of RDE in the treatment of microgravity-induced bone loss.

[The Study of Infrared Spectra of Acetophenone Molecule].

By implying the density functional theory method, the geometry of acetophenone molecular is fully optimized at the B3LYP/6-311++G(d, p) level and the frequency is also calculated at the same level. The infrared spectrum and complete vibrational modes of acetophenone molecular are attained. Meanwhile, the infrared spectrum is obtained by experimental measurements. Through the comparison and analysis, it is found that the theoretical calculation results meet well with those of experiments. Finally, the vibrational modes of acetophenone molecule are assigned, and the strong vibration peaks in the experiment results belong to infrared characteristic peaks of acetophenone molecule.

[Theory study of the structures and IR of (C5H5N)n(H2O), (n = 1-2, m = 1-4) clusters].

Using density functional theory, the possible geometrical structures of (C5H5N)n (H2O)m (n = 1-2, m = 1- 4) clusters were optimized at the B3LYP/6-311++G(d, p) level and the stable structures were attained. For the dimer formed between C5H5N and H2O, the calculation result shows that there is only one stable structure and the configuration of cluster formed through pi hydrogen bond (O-H...pi) interaction was not found. In order to study the stability of the clusters, the total energies and binding energies of the clusters were calculated at the same level of theory, and the result shows that the four-membered ring structures of water molecules in (C5H5N)n (H2O)4 (n = 1-2) clusters are more stable than structures of the triatomic ring of water molecules. The lowest energy structure of the C5H5N (H2O)4 cluster is more stable than the others and is probably a magic number structure by the analysis to the energy gap between HOMO and LUMO. At the end, the IR spectra of (C5H5N)n (H2O)m (n = 1-2, m = 1-4) clusters were analysed and the stronger peaks appearing in infrared spectra were assigned.

Exploring the activation potential of heme for 2,4-dichlorophenol, 2,4,6-trichlorophenol, and pentachlorophenol.

The presence of chlorophenols in water poses a significant threat to human health and the environment. In response to this issue, a study was undertaken to evaluate the catalytic capabilities of chlorinated Heme towards common chlorophenols present in water, such as 2,4-dichlorophenol, 2,4,6-trichlorophenol, and pentachlorophenol. The study employed the B3LYP method, a sophisticated computational technique within density functional theory, to investigate the molecular interactions and transformations involved. It scrutinized structural parameters, Wiberg Bond Indices, which offer insights into the strength and nature of chemical bonds, along with spectroscopic data including infrared vibrational spectra, ultraviolet-visible absorption spectra, and molecular fluorescence spectra. Furthermore, the research analyzed molecular binding energies and orbital energy levels before and after the formation of complexes between Heme and the targeted chlorophenols. The findings indicate that Heme displays a notable activation characteristic towards these chlorophenols. This suggests that Heme could act as an effective catalyst in the degradation of chlorophenols in water, presenting a novel approach to water purification. The theoretical insights derived from this study are invaluable, potentially guiding the development of more efficient catalytic systems for treating chlorophenol-contaminated water, thereby reducing the environmental and health risks associated with these hazardous compounds.

The role of IL-23/IL-17 axis in ischemic stroke from the perspective of gut-brain axis.

Bidirectional communication between central nervous system (CNS) and intestine is mediated by nerve, endocrine, immune and other pathways in gut-brain axis. Many diseases of CNS disturb the homeostasis of intestine and gut microbiota. Similarly, the dysbiosis of intestinal and gut microbiota also promotes the progression and deterioration of CNS diseases. IL-23/IL-17 axis is an important inflammatory axis which is widely involved in CNS diseases such as experimental autoimmune encephalomyelitis (EAE), multiple sclerosis (MS), and ischemic stroke (IS). Attributing to the long anatomically distances between ischemic brain and gut, previous studies on IL-23/IL-17 axis in IS are rarely focused on intestinal tissues. However, recent studies have found that IL-17+T cells in CNS mainly originate from intestine. The activation and migration of IL-17+T cells to CNS is likely to be affected by the altered intestinal homeostasis. These studies promoted the attention of IL-23/IL-17 axis and gut-brain axis. IS is difficult to treat because of its extremely complex pathological mechanism. This review mainly discusses the relationship between IL-23/IL-17 axis and IS from the perspective of gut-brain axis. By analyzing the immune pathways in gut-brain axis, the activation of IL-23/IL-17 axis, the roles of IL-23/IL-17 axis in gut, CNS and other systems after stoke, this review is expected to provide new enlightenments for the treatment strategies of IS. This article is part of the Special Issue on "Microbiome & the Brain: Mechanisms & Maladies".