Mullite-Fibers-Reinforced Bagasse Cellulose Aerogels with Excellent Mechanical, Flame Retardant, and Thermal Insulation Properties.

Cellulose aerogels are considered as ideal thermal insulation materials owing to their excellent properties such as a low density, high porosity, and low thermal conductivity. However, they still suffer from poor mechanical properties and low flame retardancy. In this study, mullite-fibers-reinforced bagasse cellulose (Mubce) aerogels are designed using bagasse cellulose as the raw material, mullite fibers as the reinforcing agent, glutaraldehyde as the cross-linking agent, and chitosan as the additive. The resulted Mubce aerogels exhibit a low density of 0.085 g/cm3, a high porosity of 93.2%, a low thermal conductivity of 0.0276 W/(m∙K), superior mechanical performances, and an enhanced flame retardancy. The present work offers a novel and straightforward strategy for creating high-performance aerogels, aiming to broaden the application of cellulose aerogels in thermal insulation.

Simultaneously Modulating HIF-1α and HIF-2α and Optimizing Macrophage Polarization through the Biomimetic Gene Vector toward the Treatment of Osteoarthritis.

In osteoarthritis (OA), articular cartilage is continuously submerged in a hypoxic environment throughout life, and hypoxia-inducible factors (HIFs) play a crucial role in OA progression. Among the various HIF phenotypes, HIF-1α positively contributes to maintaining the stability of the articular cartilage matrix. In contrast, HIF-2α has a detrimental effect, leading to chondrocyte apoptosis and exacerbating inflammation. Notably, there is currently no simultaneous regulation of HIF-1α and HIF-2α for OA treatment. Thus, the biomimetic gene vector (MENP) was developed for co-delivery of siHIF-2α and Mg2+ to the inflamed regions in OA joints, comprising an inner core consisting of siHIF-2α and Mg2+ and an outer M2 macrophage membrane. In vitro and in vivo studies demonstrate that MENP effectively targets inflamed areas, efficiently silences HIF-2α, and facilitates HIF-1α-mediated cartilage restoration through Mg2+. Furthermore, it indirectly promotes the polarization of macrophages toward an anti-inflammatory M2 phenotype through its action on inflamed synoviocytes. Overall, MENP is an efficient biomimetic vehicle for alleviating inflammation and promoting cartilage repair, representing an appealing approach for OA treatment.

Nomogram for predicting 5-year metabolic dysfunction-associated steatotic liver disease risk: retrospective cohort study.

Objective: To create a nomogram-based model to estimate the Chinese population's 5-year risk of metabolic dysfunction-associated steatotic liver disease (MASLD). Methods: We randomly divided 7582 participants into two groups in a 7:3 ratio: one group was assigned to work with the training set, which consisted of 5307 cases, and the other group was assigned to validate the model using 2275 cases. The least absolute shrinkage and selection operator model was employed to ascertain the variables with the highest correlation among all potential variables. A logistic model was constructed by incorporating these selected variables, which were subsequently visualized using a nomogram. The discriminatory ability, calibration, and clinical utility of the model were assessed using the receiver operating characteristic (ROC) curve, calibration curve, and decision curve analysis (DCA). Results: During the 5-year follow-up, 1034 (13.64%) total participants were newly diagnosed with MASLD. Using eight variables (gender, body mass index, waist, hemoglobin, alanine aminotransferase, uric acid, triglycerides, and high-density lipoprotein), we built a 5-year MASLD risk prediction model. The nomogram showed an area under the ROC of 0.795 (95% CI: 0.779-0.811) in the training set and 0.785 (95% CI: 0.760-0.810) in the validation set. The calibration curves revealed a 5-year period of agreement between the observed and predicted MASLD risks. DCA curves illustrated the practicality of this nomogram over threshold probability profiles ranging from 5% to 50%. Conclusion: We created and tested a nomogram to forecast the risk of MASLD prevalence over the next 5 years.

Evaluation of the anti-atherosclerotic effect for Allium macrostemon Bge. Polysaccharides and structural characterization of its a newly active fructan.

Allium Macrostemon Bge. (AMB) is a well-known homology of herbal medicine and food that has been extensively used for thousands of years to alleviate cardiovascular diseases. It contains a significant amount of polysaccharides, yet limited research exists on whether these polysaccharides are responsible for its cardiovascular protective effects. In this study, the anti-atherosclerosis effect of the crude polysaccharides of AMB (AMBP) was evaluated using ApoE-/- mice fed a high-fat diet, along with ox-LDL-induced Thp-1 foam cells. Subsequently, guided by the inhibitory activity of foam cells formation, a major homogeneous polysaccharide named AMBP80-1a was isolated and purified, yielding 11.1 % from AMB. The molecular weight of AMBP80-1a was determined to be 10.01 kDa. AMBP80-1a was firstly characterized as an agavin-type fructan with main chains consisting of →1)-ß-d-Fruf-(2→ and →1,6)-ß-d-Fruf-(2→ linked to an internal glucose moiety, with →6)-ß-d-Fruf-(2→ and ß-d-Fruf-(2→ serving as side chains. Furthermore, the bio-activity results indicated that AMBP80-1a reduced lipid accumulation and cholesterol contents in ox-LDL-induced Thp-1 foam cell. These findings supported the role of AMBP in alleviating atherosclerosis in vivo/vitro. AMBP80-1a, as the predominant homogeneous polysaccharide in AMB, was expected to be developed as a functional agent to prevent atherosclerosis.

Rapid identification and quantification of Pseudostellaria heterophylla with its adulterants by HPLC-CAD fingerprint combined with improved quantitative analysis of multi-components by single marker (QAMS).

The P. heterophylla and its adulterants were identified by HPLC-CAD fingerprint of sucrose and oligosaccharides in P. heterophylla. The improved quantitative analysis of multi-components with a single marker (iQAMS) was further established for simultaneous determinations of sucrose and oligosaccharides in P. heterophylla. The HPLC-CAD fingerprint and similarity coefficients between P. heterophylla and its adulterants showed significant differences. The relative errors (REs) between iQAMS method and external standard method (ESM) were below 3.00%, but significant difference was shown between iQAMS (different marker for whole program with gradient elution) and QAMS (one marker for whole program with gradient elution), indicating that QAMS method should be improved, especially for gradient elution which influence the response of analytes. The accuracy, precision, reproducibility, and stability of this method were validated which exhibited satisfactory results, indicating that iQAMS method could be used for quantitative analysis of sucrose and oligosaccharides in P. heterophylla instead of ESM. The iQAMS combined with HPLC-CAD fingerprint could be used to determine the content of each oligosaccharide, and it can be used for quality control of P. heterophylla.

Electroplated Copper Additives for Advanced Packaging: A Review.

Acid copper electroplating stands as a core technology in advanced packaging processes, facilitating the realization of metal interconnects, bumps, vias, and substrate wiring between transistors. The deposition quality of copper interconnect materials has a crucial impact on the final performance of chips, directly influencing their yield, reliability, and stability. In this intricate process, additives play a pivotal role in regulating the deposition quality and behavior of metal copper. This mini-review comprehensively summarizes the recent research progress in the field of electroplating copper additives for advanced packaging, both domestically and internationally, delving into the types and mechanisms of various additive molecules, including accelerators, inhibitors, and leveling agents. Through in-depth research on these additives, we gain a profound understanding of their specific roles in the electroplating process and the intricate interaction mechanisms among them, providing theoretical support for optimizing the electroplating process. Furthermore, this mini-review also delves into a thorough analysis of the current issues and challenges facing acid copper electroplating, exploring the key factors that constrain the further development of electroplating copper technology. Based on this analysis, we propose several potential solutions and research directions, offering crucial references for the development and application of electroplating copper additives in advanced packaging. In conclusion, this mini-review aims to provide a comprehensive perspective and profound understanding of the development and application of electroplating copper additives through a review and analysis of recent research progress, ultimately aiming to promote the further advancement of advanced packaging technology.

Influence of PUB2 on the Leveling Effect of Chip Copper Connection Electroplating: Mechanism and Applications.

The copper connectivity technique is essential for achieving electrical interconnection in wafer level packaging (WLP), system in packaging (SiP), and 3D packaging. The essential processing material for copper connectivity is a copper sulfate electroplating solution in which organic additives play a crucial role in the regularity of copper electrodeposition. In this study, electrochemical tests, X-ray diffraction, 3D profiling, and scanning electron microscopy were used to investigate the leveling effect and mechanism of polyquaternary ammonium urea-containing polymer (PUB2) in the process of copper electrodeposition on-chip copper connections. PUB2 has excellent polarization ability on the target surface, remains unaffected by the sulfur additive SPS and poly(ethylene glycol), and displays a strong ability to regulate the copper deposition rate of through-holes and surface wiring. The waviness of the wafer surface wiring was reduced from 130 to approximately 70 nm after optimizing the PUB2 concentration, and the surface roughness was reduced from 10 to approximately 7 nm. The coating was dispersed evenly, and the rate of through-hole filling was improved by 57%. This study not only examined PUB2 leveling performance and mechanisms but also devised a research method and system for electroplating additives to facilitate the development and application of new electroplating additives.

Sedimentation-Based Separation and Purification of Solid Industrial Waste: A Case Study of Phosphogpusym.

The continuous accumulation of solid industry waste, such as phosphogypsum, has emerged as a global environmental hazard and a significant obstacle to achieving a green and sustainable industry. To convert this industry waste to reusable resources, the development and implementation of simple and cost-efficient purification techniques is crucial. A sedimentation-based separation approach was developed to achieve this objective. Through a sedimentation process, a suspension of phosphogypsum particles is transformed into three distinct phases: a supernatant liquid, a concentrated slurry, and a solid precipitate. These phases primarily consist of soluble salts, a mixture of oxides and organic matter, and calcium phosphate dihydrates mixed with calcium phosphate, respectively. Through a sedimentation process, calcium sulfate dihydrate concentration can be significantly enhanced from 87.45 to 91.60% and further improved to 95.72% by repeating the sedimentation process three times. The various components obtained from this process can be effectively reused as mineral resources, soil amendment, and industry gypsum. The sedimentation process is expounded upon using both the classical mechanics model and Stokes' law. To foster a seamless industrial application, we have also designed a continuous settling skittle and a trail setup for industrial treatment of phosphogpysum. This innovative technique holds immense promise for its broader application, especially within but not limited to the phosphoric acid industry.

Parental migration and children's dietary diversity at home: Evidence from rural China.

There is a growing literature documenting the link between parental migration and children's health. However, few studies have explained the underlying mechanism of this observed relationship. This paper examines the effect of parental migration on children's health through dietary diversity, using survey data collected in a less developed prefecture in South Central China in 2018. To overcome the potential endogeneity of parental migration, we instrument parental migration with the proportion of households with migrated labor force at the village level, and find that parental migration reduces children's dietary diversity at home. Moreover, we provide suggestive evidence that the reduction in dietary diversity may attribute to significant negative separation effects whereas minimal positive income effects in migrant-sending households. This study highlights the negative effects of labor migration on the next generation's nutrition. In those developing countries with a high prevalence of labor migration, policies that facilitate access to dietary diversity of those left-behind children are warranted.

Performance of plasma von Willebrand factor in acute traumatic brain injury: relations to severity, CT findings, and outcomes.

Background: von Willebrand factor (VWF) has been widely recognized as a biomarker for endothelial cell activation in trauma and inflammation. Traumatic brain injury (TBI) is characterized by cerebral vascular injury and subsequent inflammation. The objective of this study was to investigate the correlation between VWF levels and clinical severity, as well as imaging abnormalities, in TBI patients. Additionally, the predictive value of VWF for patient outcomes was assessed. Methods: We conducted a prospective study to recruit acute TBI patients who were admitted to the emergency department within 24 h. Healthy individuals from the medical examination center were recruited as the control group. This study aimed to compare the accuracy of VWF in discriminating TBI severity and imaging abnormalities with the Glasgow Coma Scale (GCS) and Rotterdam computed tomography (CT) scores. We also analyzed the predictive value of these outcomes using the Glasgow Outcome Scale (GOS) and 6-month mortality. Results: The plasma concentration of VWF in TBI patients (84.7 ± 29.7 ng/ml) was significantly higher than in healthy individuals (40 ± 8.8 ng/ml). There was a negative correlation between VWF levels and GCS scores, as well as a positive correlation between VWF levels and Rotterdam CT scores. The area under the curve (AUC) for VWF in discriminating mild TBI was 0.76 (95% CI: 0.64, 0.88), and for predicting negative CT findings, it was 0.82 (95% CI: 0.72, 0.92). Meanwhile, the AUC of VWF in predicting mortality within 6 months was 0.70 (95% CI: 0.56, 0.84), and for a GOS score lower 4, it was 0.78 (95% CI: 0.67, 0.88). Combining VWF with either the GCS or Rotterdam CT score improved the prediction ability compared to using VWF alone. Conclusion: VWF levels were significantly elevated in patients with TBI compared with healthy individuals. Furthermore, VWF levels demonstrated a negative correlation with GCS scores and a positive correlation with Rotterdam CT scores. In terms of predicting mortality, VWF alone was not sufficient, but its predictive power was enhanced when combined with either the Rotterdam CT score or GCS. These findings suggest that VWF may serve as a potential biomarker for assessing the severity and prognosis of TBI patients.

High-Grade Ferronickel Concentrates Prepared from Laterite Nickel Ore by a Carbothermal Reduction and Magnetic Separation Method.

Nickel is widely used in industrial processes and plays a crucial role in many applications. However, most of the nickel resource mainly exists as nickel oxide in laterite nickel ore with complex composition, resulting in difficulty in upgrading the nickel content using physical separation methods. In this study, high-grade ferronickel concentrates were obtained through a carbothermal reduction and magnetic separation using laterite nickel ore and anthracite as raw materials. The effects of different types of additives (CaF2, Na2SO4, and H3BO3), carbon ratio (the molar ratio of oxygen atoms in the laterite nickel ore to carbon atoms in anthracite), and grinding time on the recoveries and grades of ferronickel concentrates were experimentally investigated, along with the microstructure and chemical composition of the products. CaF2 was proved to be the primary active additive in the aggregation and growth of the ferronickel particles and the improvement of the grade of the product. Under the optimal conditions of CaF2 addition of 9.85 wt%, carbon ratio of 1.4, and grinding time of 240 s, high-grade magnetically separable ferronickel concentrate with nickel grade 8.93 wt% and iron grade 63.96 wt% was successfully prepared. This work presents a practical method for the highly efficient recovery and utilization of iron and nickel from low-grade laterite nickel ore, contributing to the development of strategies for the sustainable extraction and utilization of nickel resources.

Atomic force microscopy based conformation and immunological activity of Lentinan injections.

The purpose of this study was to investigate the morphological characteristics of different brands of lentinan injections produced in China using atomic force microscopy (AFM) and their relationship to immunological activity. Based on AFM imaging, chain height could be used as characterizing the conformation of lentinan, and the heights of 95 % confidence interval for triple, double and single helix were 1.746 ± 0.039 nm, 1.564 ± 0.037 nm and 1.243 ± 0.031 nm, respectively, which were calculated using self-developed MATLAB protocol. AFM characters and their immunological activity of different lentinan injection were compared. In detail, two parameters, triple helix ratio 51.3 % and adhesion force 800 pN, of Jinling (JL) lentinan injection are much higher than samples of other four manufacturers. In addition, immunological activity of JL lentinan injection is also significantly higher than Yineng's. High performance size exclusion chromatography (HPSEC) profiles of different lentinans were also compared, and the data were in accordance with those from AFM. Molecular weight accumulation curves could be used for evaluation of quality consistence of different batches of lentinan from same manufacturer and/or different manufacturers. The results showed that quality consistence of lentinan from different manufactures is poor, which should be greatly improved.

Trifluoperazine reduces apoptosis and inflammatory responses in traumatic brain injury by preventing the accumulation of Aquaporin4 on the surface of brain cells.

Currently, no specific and standard treatment for traumatic brain injury (TBI) has been developed. Therefore, studies on new therapeutic drugs for TBI treatment are urgently needed. Trifluoperazine (TFP) is a therapeutic agent for the treatment of psychiatric disorders that reduces edema of the central nervous system. However, the specific working mechanism of TFP is not fully understood in TBI. In this study, the immunofluorescence co-localization analysis revealed that the area and intensity covered by Aquaporin4 (AQP4) on the surface of brain cells (astrocyte endfeet) increased significantly after TBI. In contrast, TFP treatment reversed these phenomena. This finding showed that TFP inhibited AQP4 accumulation on the surface of brain cells (astrocyte endfeet). The tunel fluorescence intensity and fluorescence area were lower in the TBI+TFP group compared to the TBI group. Additionally, the brain edema, brain defect area, and modified neurological severity score (mNSS) were lower in the TBI+TFP. The RNA-seq was performed on the cortical tissues of rats in the Sham, TBI, and TBI+TFP groups. A total of 3774 genes differently expressed between the TBI and the Sham group were identified. Of these, 2940 genes were up-regulated and 834 genes were down-regulated. A total of 1845 differently expressed genes between the TBI+TFP and TBI group were also identified, in which 621 genes were up-regulated and 1224 genes were down-regulated. Analysis of the common differential genes in the three groups showed that TFP could reverse the expression of apoptosis and inflammation genes. Gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis revealed that the differentially expressed genes (DEGs) were highly enriched in the signaling pathways regulating inflammation. In conclusion, TFP alleviates brain edema after TBI by preventing the accumulation of AQP4 on the surface of brain cells. Generally, TFP alleviates apoptosis and inflammatory response induced by TBI, and promotes the recovery of nerve function in rats after TBI. Thus, TFP is a potential therapeutic agent for TBI treatment.

[How Do Carbon Trading Policies Affect Industrial Carbon Productivity: Quasi-natural Experiments from Chinese Provincial Data].

At present, China's efforts to achieve a "carbon peak" and "carbon neutrality" not only put great pressure on environmental governance to industrial enterprises with relatively high carbon emissions but also bring great pressure to their economic growth. However, with the proposal of a carbon trading policy, in-depth research was carried out to explore whether it can produce the effect of "carbon reduction and economic promotion." Based on the data of 30 provinces and cities from 2005 to 2019, this study conducted an in-depth analysis on the impact and path of carbon trading policies and industrial carbon productivity through methods such as double difference and multiple mediation effect models. The results showed that the carbon trading policy could significantly improve the level of industrial carbon productivity; at the same time, the effect will vary significantly with different pilot regions; the policy can produce significant effects of environmental regulation, structural optimization, technology, and energy structure optimization. It is suggested to promote the transformation of China's industrial economy to low-carbon development by accelerating the improvement of the legal system at the environmental regulation level, accelerating the construction of a new development system for the environmental protection industry, strengthening the innovation and research and development of green technology and accelerating the optimization of the energy structure.

Corrigendum: Osteogenic and anti-inflammatory effect of the multifunctional bionic hydrogel scaffold loaded with aspirin and nano-hydroxyapatite.

[This corrects the article DOI: 10.3389/fbioe.2023.1105248.].

Quantitative estimation of enzymatic released specific oligosaccharides from Hericium erinaceus polysaccharides using CE-LIF.

Polysaccharides exhibit multiple pharmacological activities which are closely related to their structural features. Therefore, quantitatively quality control of polysaccharides based on their chemical characteristics is important for their application in biomedical and functional food sciences. However, polysaccharides are mixed macromolecular compounds that are difficult to isolate and lack standards, making them challenging to quantify directly. In this study, we proposed an improved saccharide mapping method based on the release of specific oligosaccharides for the assessment of Hericium erinaceus polysaccharides from laboratory cultured and different regions of China. Briefly, a polysaccharide from H. erinaceus was digested by ß-(1-3)-glucanase, and the released specific oligosaccharides were labeled with 8-aminopyrene-1,3,6-trisulfonic-acid (APTS) and separated by using micellar electrokinetic chromatography (MEKC) coupled with laser induced fluorescence (LIF), and quantitatively estimated. MEKC presented higher resolution compared to polysaccharide analysis using carbohydrate gel electrophoresis (PACE), and provided great peak capacity between oligosaccharides with polymerization degree of 2 (DP2) and polymerization degree of 6 (DP6) in a dextran ladder separation. The results of high performance size exclusion chromatography coupled with multi-angle laser light scattering and refractive index detector (HPSEC-MALLS-RI) showed that 12 h was sufficient for complete digestion of polysaccharides from H. erinaceus. Laminaritriose (DP3) was used as an internal standard for quantification of all the oligosaccharides. The calibration curve for DP3 showed a good linear regression (R 2 > 0.9988). The limit of detection (LOD) and limit of quantification (LOQ) values were 0.05 µg/mL and 0.2 µg/mL, respectively. The recovery for DP3 was 87.32 (±0.03)% in the three independent injections. To sum up, this proposed method is helpful for improving the quality control of polysaccharides from H. erinaceus as well as other materials.

Dynamic contribution and structural changes of carbon emissions in China's energy chemical industry with high-emission subsectors heterogeneity.

China's energy chemical industry accounts for about 12.01% of the national carbon emissions, while the heterogeneous carbon emission characteristics exhibited by the subsectors have not been reliably investigated. Based on the energy consumption data of the energy chemical industry subsectors in 30 Chinese provinces from 2006 to 2019, this study systematically identified the carbon emission contributions of high-emission subsectors, examined the evolutionary changes and correlation characteristics of carbon emissions from different perspectives, and further explored the carbon emission drivers. According to the survey, coal mining and washing (CMW) and petroleum processing, coking, and nuclear fuel processing (PCN) were high-emission sectors of the energy chemical industry, with annual emissions of more than 150 million tons, accounting for about 72.98% of the energy chemical industry. In addition, the number of high-emission areas in China's energy chemical industries has gradually increased, and the spatial disequilibrium of carbon emissions in industrial sectors has gradually deepened. The development of upstream industries had a strong correlation with carbon emissions, and the upstream industry sector still has not achieved carbon decoupling. The decomposition of the driving effects of carbon emissions showed that the economic output effect is the largest contributor to the growth of carbon emissions in the energy chemical industry, while energy restructuring and energy intensity reduction help reduce carbon emissions, but there is heterogeneity in the driving effects of subsectors.

Osteogenic and anti-inflammatory effect of the multifunctional bionic hydrogel scaffold loaded with aspirin and nano-hydroxyapatite.

Although tissue engineering offered new approaches to repair bone defects, it remains a great challenge to create a bone-friendly microenvironment and rebuild bone tissue rapidly by a scaffold with a bionic structure. In this study, a multifunctional structurally optimized hydrogel scaffold was designed by integrating polyvinyl alcohol (PVA), gelatin (Gel), and sodium alginate (SA) with aspirin (ASA) and nano-hydroxyapatite (nHAP). The fabrication procedure is through a dual-crosslinking process. The chemical constitution, crystal structure, microstructure, porosity, mechanical strength, swelling and degradation property, and drug-release behavior of the hydrogel scaffold were analyzed. Multi-hydrogen bonds, electrostatic interactions, and strong "egg-shell" structure contributed to the multi-network microstructure, bone tissue-matched properties, and desirable drug-release function of the hydrogel scaffold. The excellent performance in improving cell viability, promoting cell osteogenic differentiation, and regulating the inflammatory microenvironment of the prepared hydrogel scaffold was verified using mouse pre-osteoblasts (MC3T3-E1) cells. And the synergistic osteogenic and anti-inflammatory functions of aspirin and nano-hydroxyapatite were also verified. This study provided valuable insights into the design, fabrication, and biological potential of multifunctional bone tissue engineering materials with the premise of constructing a bone-friendly microenvironment.

Partial Oxidation of Methane to Methanol on the M-O-Ag/Graphene (M = Ag, Cu) Composite Catalyst: A DFT Study.

Partial oxidation of methane (CH4) to methanol (CH3OH) remains a great challenge in the field of catalysis due to its low selectivity and productivity. Herein, Ag-O-Ag/graphene and Cu-O-Ag/graphene composite catalysts are proposed to oxidize methane (CH4) to methanol (CH3OH) by using the first-principles calculations. It is shown that reactive oxygen species (µ-O) on both catalysts can activate the C-H bond of CH4, and in addition to CH4 activation, the catalytic activity follows the order of Ag-O-Ag/graphene (singlet) > Ag-O-Ag/graphene (triplet) ≈ Cu-O-Ag/graphene (triplet) > Cu-O-Ag/graphene (singlet). For CH3OH* formation, the catalytic activity follows the order of Cu-O-Ag/graphene (triplet) > Ag-O-Ag/graphene (triplet) > Ag-O-Ag/graphene (singlet) > Cu-O-Ag/graphene (singlet). It can be inferred that the introduction of Cu not only reduces the use of noble metal Ag but also exhibits a catalytic effect comparable to that of the Ag-O-Ag/graphene catalyst. Our findings will provide a new avenue for understanding and designing highly effective catalysts for the direct conversion of CH4 to CH3OH.

Chemical profile of anti-epidemic sachet based on multiple sample preparation coupled with gas chromatography-mass spectrometry analysis combined with an embedded peaks resolution method and their action mechanisms.

The anti-epidemic sachet (Fang Yi Xiang Nang, FYXN) in traditional Chinese medicine (TCM) can prevent COVID-19 through volatile compounds that can play the role of fragrant and dampness, heat-clearing and detoxifying, warding off filth and pathogenic factors. Nevertheless, the anti-(mutant) SARS-CoV-2 compounds and the compounds related to the mechanism in vivo, and the mechanism of FYXN are still vague. In this study, the volatile compound set of FYXN was constructed by gas chromatography-mass spectrometry (GC-MS) based on multiple sample preparation methods, which include headspace (HS), headspace solid phase microextraction (HS-SPME) and pressurized liquid extraction (PLE). In addition, selective ion analysis (SIA) was used to resolve embedded chromatographic peaks present in HS-SPME results. Preliminary analysis of active compounds and mechanism of FYXN by network pharmacology combined with disease pathway information based on GC-MS results. A total of 96 volatile compounds in FYXN were collected by GC-MS analysis. 39 potential anti-viral compounds were screened by molecular docking. 13 key pathways were obtained by KEGG pathway analysis (PI3K-Akt signaling pathway, HIF-1 signaling pathway, etc.) for FYXN to prevent COVID-19. 16 anti-viral compounds (C95, C91, etc.), 10 core targets (RELA, MAPK1, etc.), and 16 key compounds related to the mechanism in vivo (C56, C30, etc.) were obtained by network analysis. The relevant pharmacological effects of key pathways and key compounds were verified by the literature. Finally, molecular docking was used to verify the relationship between core targets and key compounds, which are related to the mechanism in vivo. A variety of sample preparation methods coupled with GC-MS analysis combined with an embedded peaks resolution method and integrated with network pharmacology can not only comprehensively characterize the volatile compounds in FYXN, but also expand the network pharmacology research ideas, and help to discover the active compounds and mechanisms in FYXN.