Aconitic Acid Research Articles

Non-Isocyanate Polyurethane Bio-Foam with Inherent Heat and Fire Resistance.

Polyurethanes (PUs) are versatile and widespread, particularly as flexible and rigid foams. To avoid isocyanates and other toxic reagents required for synthesis, such as phosgene, alternative synthetic routes have been utilized to produce non-isocyanate polyurethanes (NIPUs). A thermally and flame-resistant rigid NIPU was produced from environmentally benign and bio-sourced ingredients, requiring no catalyst or solvents. A foamed structure was obtained by the addition of glutaraldehyde and four different carboxylic acids: malic acid, maleic acid, citric acid, and aconitic acid. The resulting morphology, thermal degradation, and flame resistance of each foam were compared. The properties vary with each carboxylic acid used, but in each case, peak thermal degradation and peak heat release are postponed by >100 °C compared to commercial rigid PU foam. Furthermore, in a butane torch test, NIPU foams exhibit an 80% higher remaining mass and a 75% reduction in afterburn time, compared to commercial polyurethane. This bio-based polyurethane eliminates the hazards of traditional PUs, while imparting inherent thermal stability and flame resistance uncharacteristic of conventional foams.

An Exploration of Pepino (Solanum muricatum) Flavor Compounds Using Machine Learning Combined with Metabolomics and Sensory Evaluation

Flavor is one of the most important characteristics that directly determines the popularity of a food. Moreover, the flavor of fruits is determined by the interaction of multiple metabolic components. Pepino, an emerging horticultural crop, is popular for its unique melon-like flavor. We analyzed metabolomics data from three different pepino growing regions in Haidong, Wuwei, and Jiuquan and counted the status of sweetness, acidity, flavor, and overall liking ratings of pepino fruit in these three regions by sensory panels. The metabolomics and flavor ratings were also integrated and analyzed using statistical and machine learning models, which in turn predicted the sensory panel ratings of consumers based on the chemical composition of the fruit. The results showed that pepino fruit produced in the Jiuquan region received the highest ratings in sweetness, flavor intensity, and liking, and the results with the highest contribution based on sensory evaluation showed that nucleotides and derivatives, phenolic acids, amino acids and derivatives, saccharides, and alcohols were rated in sweetness (74.40%), acidity (51.57%), flavor (56.41%), and likability (33.73%) dominated. We employed 14 machine learning strategies trained on the discovery samples to accurately predict the outcome of sweetness, sourness, flavor, and liking in the replication samples. The Radial Sigma SVM model predicted with better accuracy than the other machine learning models. Then we used the machine learning models to determine which metabolites influenced both pepino flavor and consumer preference. A total of 27 metabolites most important for pepino flavor attributes to distinguish pepino originating from three regions were screened. Substances such as N-acetylhistamine, arginine, and caffeic acid can enhance pepino‘s flavor intensity, and metabolites such as glycerol 3-phosphate, aconitic acid, and sucrose all acted as important variables in explaining the liking preference. While glycolic acid and orthophosphate inhibit sweetness and enhance sourness, sucrose has the opposite effect. Machine learning can identify the types of metabolites that influence fruit flavor by linking metabolomics of fruit with sensory evaluation among consumers, which conduces breeders to incorporate fruit flavor as a trait earlier in the breeding process, making it possible to select and release fruit with more flavor.

A Kinetic Model for Predicting Trace Gas Uptake and Reaction.

A model is developed to describe trace gas uptake and reaction with applications to aerosols and microdroplets. Gas uptake by the liquid is formulated as a coupled equilibria that links gas, surface, and bulk regions of the droplet or solution. Previously, this framework was used in explicit stochastic reaction-diffusion simulations to predict the reactive uptake kinetics of ozone with droplets containing aqueous aconitic acid, maleic acid, and sodium nitrite. With the use of prior data and simulation results, a new equation for the uptake coefficient is derived, which accounts for both surface and bulk reactions. Lambert W functions are used to obtain closed form solutions to the integrated rate laws for the multiphase kinetics; similar to previous expressions that describe Michaelis-Menten enzyme kinetics. Together these equations couple interface and bulk processes over a wide range of conditions and do not require many of the limiting assumptions needed to apply resistor model formulations to explain trace gas uptake and reaction.

Endophytic Candida membranifaciens from Euphorbia milii L. Alleviate Salt Stress Damages in Maize

Fungal endophytes are not widely known for their role in bioactive metabolite production and salinity stress alleviation in different crop plants. Presently, we investigated the salt stress (NaCl, KCl, and H2SO4) mitigation capabilities of fungal endophyte Candida membranifaciens (FH15) isolated from Euphorbia milii L. The pure culture filtrate (CF) of C. membranifaciens revealed siderophore production and solubilization of phosphate, with high levels of indoleacetic acid (IAA: 35.8µg/mL), phenolics (70 µg/mL), and flavonoids (50 µg/mL) by using a UV spectrophotometer. The LC/MS analysis of the CF showed different phenols and flavonoids that were identified as Salicylic acid, Baicalein, Aconitic acid, Feruloylquinic acid, Coniferyl aldehyde hexoside, Pentose, Chlorogenic acid, Myricetin, Propoxyphene, and Amino-flunitrazepam. Inoculation of maize seedlings with C. membranifaciens significantly (p = 0.05) enhanced the fresh and dry biomass, carotenoid, and chlorophyll contents under 100 mM salt stress conditions. Similarly, the catalase, peroxidase activity, phenols, proline flavonoids and relative water contents (RWC) of the maize plants were enhanced. More interestingly, the inoculation of C. membranifaciens on maize revealed a higher endogenous IAA level as compared to non-inoculated control plants. Endophyte C. membranifaciens inoculation on maize seedlings under salt stress revealed a 20.87% and 16.60% increase in fresh and dry biomass, as well as significantly enhanced root shoot length and allied growth attributes, in addition to an alleviation of the adverse effects of salinity stress. Conclusively, endophytic C. membranifaciens significantly enhanced the growth attributes of maize and mitigated the adverse effects of salinity stress. Such endophytic fungal strain could be used for further field trails to enhance agricultural productivity and facilitate sustainable agricultural practices.

Investigation on the effect of the heating surface temperature of 1st evaporator on sucrose loss and the degradation of sugarcane juice constituents

To enable more energy efficient sugar production from sugarcane, higher process temperatures in the 1st evaporator is typically utilized, as this allows higher temperature bleed vapours to be used rather than process steam for other heating duties in the factory. This invariably increases juice degradation and the temperature difference (ΔT) between the heated surface and juice can be even higher where process steam used for heating is superheated. This study investigated the effect of high surface temperatures (139–168 °C) and residence times (0–60 min) on both factory and synthetic juice degradation using a specially designed laboratory evaporator rig. The results show that ΔT is inversely proportional to the heat transfer coefficient. At up to 148 °C and short residence time, there were minor differences in the juice degradation profile. However, at higher temperatures there were significant sucrose loss (≤2.5%), amino acid degradation, lignin (associated with fibre in juice) depolymerization to hydroxycinnamic acids, isomerization of trans -to cis -aconitic acid, and the formation of alcohols. Strategies to minimize juice degradation in evaporators are highlighted. • Rate of sucrose degradation in sugarcane juice increased with Heating Surface Temperatures (HSTs) (<2.5% at 168 °C). • The rate of degradation of sugarcane juice constituents increased with increasing HSTs. • Sugarcane juice degradation caused increased colour and higher pH drop in the juice. • Higher temperature differentials in evaporators cause reduced heat transfer coefficients. • Sugarcane juice contains catalytic impurities (i.e., minerals) that significantly increase sucrose degradation.

Spermine-mediated metabolic homeostasis improves growth and stress tolerance in creeping bentgrass (Agrostis stolonifera) under water or high-temperature stress.

Plants have developed diverse defense strategies to reduce the detrimental effects of a wide range of environmental stresses. The objectives of this study were to explore the function of spermine (Spm) on mediating growth and physiological changes in water homeostasis, photosynthetic performance, and oxidative damage and to further examine the regulatory mechanism of Spm on global metabolites reprogramming and associated metabolic pathways in horticultural creeping bentgrass (Agrostis stolonifera) under water and heat stresses. The 21-days-old plants were pretreated with or without 100 μM Spm for 3 days and then subjected to water stress (17% polyethylene glycol 6000), high-temperature stress (40/35°C, day/night), or normal condition (control without water stress and heat stress) for 18 days. Results demonstrated that exogenous application of Spm could significantly increase endogenous polyamine (PAs), putrescine (Put), spermidine (Spd), and Spm contents, followed by effective alleviation of growth retardant, water imbalance, photoinhibition, and oxidative damage induced by water and heat stress. Metabolites' profiling showed that a total of 61 metabolites were differentially or commonly regulated by Spm in leaves. Spm upregulated the accumulation of mannose, maltose, galactose, and urea in relation to enhanced osmotic adjustment (OA), antioxidant capacity, and nitrogen metabolism for growth maintenance under water and heat stress. Under water stress, Spm mainly induced the accumulation of sugars (glucose-1-phosphate, sucrose-6-phosphate, fructose, kestose, maltotriose, and xylose), amino acids (glutamic acid, methionine, serine, and threonine), and organic acids (pyruvic acid, aconitic acid, and ketoglutaric acid) involved in the respiratory pathway and myo-inositol associated with energy production, the ROS-scavenging system, and signal transduction. In response to heat stress, the accumulation of alanine, glycine, gallic acid, malic acid, or nicotinic acid was specifically enhanced by Spm contributing to improvements in antioxidant potency and metabolic homeostasis. This study provides novel evidence of Spm-induced,tolerance to water and heat stresses associated with global metabolites reprogramming in favor of growth maintenance and physiological responses in horticultural plants.

Degradation of phenol using Fe(II)-activated CaO2: effect of ball-milled activated carbon (ACBM) addition

In-situ chemical oxidation (ISCO) based on peroxide activation is one of the most promising technologies for removing organic contaminants from natural groundwater (NGW). However, use of the most common form of hydrogen peroxide (H2O2) is limited owing to its significantly rapid reaction rate and heat generation. Therefore, in the present study, the activation of calcium peroxide (CaO2), a slow H2O2 releasing agent, by Fe(II) was proposed (CaO2/Fe(II)), and the phenol degradation mechanisms and feasibility of NGW remediation were investigated. The optimum molar ratio of [phenol]/[CaO2]/[Fe(II)] (phenol = 0.5 mM) was 1/10/10, resulting in 87.0–92.5% phenol removal within 120 min under a broad initial pH range of 3–9. HCO3−, PO43−, and humic acid significantly inhibited degradation, whereas the effects of Cl−, NO3−, and SO42− were negligible. Reactive oxygen species (ROS) were identified based on the results of phenol degradation in the presence of scavengers and electron spin resonance (ESR) spectroscopy, which demonstrated that 1O2 played the dominant role, supported by •OH, in CaO2/Fe(II). Phenol removal in NGW (67.81%) was less than that in distilled and deionized water (DIW, 92.5%) at a [phenol]/[CaO2]/[Fe(II)] ratio of 1/10/10. However, phenol removal was significantly improved (∼100%) by increasing the CaO2 and Fe(II) doses to 1/20/20–40. Furthermore, when 125–250 mg L−1 of ball-milled activated carbon (ACBM) was added (CaO2/Fe(II)-ACBM), phenol removal was enhanced from 67.81% to 90.94–100% in the NGW. CaO2/Fe(II)-ACBM exhibited higher total organic carbon (TOC) removal than CaO2/Fe(II). In addition, no notable by-products were detected using CaO2/Fe(II)-ACBM, whereas the polymerisation products of hydroxylated and/or ring-cleaved compounds, that is, aconitic acid, gallocatechin, and 10-hydroxyaloin, were found in the reaction with CaO2/Fe(II). These results strongly suggest that CaO2/Fe(II)-ACBM is highly promising for groundwater remediation, minimizing degradation byproducts and the adverse effects caused by the NGW components.

The Difference of Gut Microbiota and Their Correlations With Urinary Organic Acids Between Autistic Children With and Without Atopic Dermatitis.

Autism is a kind of biologically based neurodevelopmental condition, and the coexistence of atopic dermatitis (AD) is not uncommon. Given that the gut microbiota plays an important role in the development of both diseases, we aimed to explore the differences of gut microbiota and their correlations with urinary organic acids between autistic children with and without AD. We enrolled 61 autistic children including 36 with AD and 25 without AD. The gut microbiota was sequenced by metagenomic shotgun sequencing, and the diversity, compositions, and functional pathways were analyzed further. Urinary organic acids were assayed by gas chromatography–mass spectrometry, and univariate/multivariate analyses were applied. Spearman correlation analysis was conducted to explore their relationships. In our study, AD individuals had more prominent gastrointestinal disorders. The alpha diversity of the gut microbiota was lower in the AD group. LEfSe analysis showed a higher abundance of Anaerostipes caccae, Eubacterium hallii, and Bifidobacterium bifidum in AD individuals, with Akkermansia muciniphila, Roseburia intestinalis, Haemophilus parainfluenzae, and Rothia mucilaginosa in controls. Meanwhile, functional profiles showed that the pathway of lipid metabolism had a higher proportion in the AD group, and the pathway of xenobiotics biodegradation was abundant in controls. Among urinary organic acids, adipic acid, 3-hydroxyglutaric acid, tartaric acid, homovanillic acid, 2-hydroxyphenylacetic acid, aconitic acid, and 2-hydroxyhippuric acid were richer in the AD group. However, only adipic acid remained significant in the multivariate analysis (OR = 1.513, 95% CI [1.042, 2.198], P = 0.030). In the correlation analysis, Roseburia intestinalis had a negative correlation with aconitic acid (r = -0.14, P = 0.02), and the latter was positively correlated with adipic acid (r = 0.41, P = 0.006). Besides, the pathway of xenobiotics biodegradation seems to inversely correlate with adipic acid (r = -0.42, P = 0.18). The gut microbiota plays an important role in the development of AD in autistic children, and more well-designed studies are warranted to explore the underlying mechanism.

Photoluminescence mechanisms of red-emissive carbon dots derived from non-conjugated molecules

Red-emissive carbon dots (R-CDs) have been widely studied because of their potential application in tissue imaging and optoelectronic devices. At present, most R-CDs are synthesized by using aromatic precursors, but the synthesis of R-CDs from non-aromatic precursors is challenging, and the emission mechanism remains unclear. Herein, different R-CDs were rationally synthesized using citric acid (CA), a prototype non-aromatic precursor, with the assistance of ammonia. Their structural evolution and optical mechanism were investigated. The addition of NH3·H2O played a key role in the synthesis of CA-based R-CDs, which shifted the emission wavelength of CA-based CDs from 423 to 667 nm. Mass spectrometry (MS) analysis indicated that the amino groups served as N dopants and promoted the formation of localized conjugated domains through an intermolecular amide ring, thereby inducing a significant emission redshift. The red-emissive mechanism of CDs was further confirmed by control experiments using other CA-like molecules (e.g., aconitic acid, tartaric acid, aspartic acid, malic acid, and maleic acid) as precursors. MS, nuclear magnetic resonance characterization, and computational modeling revealed that the main carbon chain length of CA-like precursors tailored the cyclization mode, leading to hexatomic, pentatomic, unstable three/four-membered ring systems or cyclization failure. Among these systems, the hexatomic ring led to the largest emission redshift (244 nm, known for CA-based CDs). This work determined the origin of red emission in CA-based CDs, which would guide research on the controlled synthesis of R-CDs from other non-aromatic precursors.

Iron Deficiency And Overload Attenuate Inflammatory Response and Modulate Metabolism in Alveolar Macrophage in Vitro

ObjectiveThe study aimed to characterize immunometabolic signatures of porcine alveolar macrophage (PAM) associated with cellular iron deficiency (ID) and iron overload (IE). We hypothesized that cellular iron imbalance modulates LPS‐induced inflammatory and metabolic responses in PAM cells.MethodsAlveolar macrophage cells were collected from 6‐week old donor piglets (N= 5‐6) and were cultured in complete media at 37 ˚C with 5% CO2 until attachment. Cells were treated with complete media (control, CON) or complete media supplemented with 500 µM deferiprone (DFP) or 200 µM ferric ammonium citrate (FAC) to induce iron deficiency (ID) or iron excess (IE), respectively. At the end of the 36‐hour treatment, cells were challenged with 100 ng/mL LPS (L) or sterile saline (S) for another 6 hours. Cells were tested for viability using XTT assay or harvested for analysis of gene, protein expression, and untargeted metabolome using RT‐qPCR, western blot, and GC time‐of‐flight MS, respectively. Cell culture media were collected for analysis of inflammatory cytokines (TNFα, IL‐6, and IL‐10) using ELISA kits. Data were analyzed for two‐way ANOVA using PROC MIXED of SAS (v.9.4). Statistical significance was declared when P‐value or FDR is less than 0.05 or 0.1, respectively.ResultsLPS challenge reduced cell viability by 10 – 20% regardless of the cellular iron status (P &lt; 0.001). Ferritin H was markedly increased in IE cells compared to CON or ID cells (P &lt; 0.001), suggesting cellular iron overload. The mRNA expression of transferrin receptor 1 was the highest in ID‐S cells and was significantly higher in ID and CON compared to IE cells, irrespective of the LPS challenge (P &lt; 0.001). LPS significantly increased mRNA expression of divalent metal transporter 1 (DMT1)and zinc transporter (ZIP14) by 10‐300 fold (P&lt; 0.001), while iron treatment had no significant effect. Unsurprisingly, LPS drastically induced (P &lt; 0.001) genes encoding pro‐ (TNFA and IL1B) and anti‐(TGFB1 and IL10) inflammatory cytokines. Unexpectedly, both ID and IE diminished the induction of those genes caused by the LPS challenge (P &lt; 0.05). The response of TNFA gene was mirrored by changes in TNFα concentration in culture media. Twenty‐nine, 14, and 5 metabolites were altered by cellular iron status, LPS challenge, and their interaction (FDR &lt; 0.1), respectively. A total of 28 altered metabolites were mapped in the user database. Interestingly, metabolites involved in the glycolysis and TCA cycle (e.g. glucose‐6‐phosphate, citric acid, and aconitic acid) were most abundant in ID cells, whereas, in comparison with CON, both ID and IE decreased several amino acids in PAM (e.g. glycine, alanine, leucine, and lysine). LPS increased metabolites involved in glycolysis (fructose‐1‐phosphate) and pentose phosphate pathway (ribose‐5‐phosphate and fructose‐6‐phosphate). Cellular iron status modulated changes in itaconic acid, glucose, fumaric acid, and putrescine in response to LPS challenge; ID enhanced the LPS‐induced increase in itaconic acid, a metabolite marker of macrophage activation.ConclusionPresence of iron chelator and iron overexposure altered cellular iron metabolism of PAM cells and its inflammatory and metabolic responses to the invasion of bacterial pathogens.

Cellular Iron Imbalance Alters Metabolite Profile in Gut Epithelial Cells

ObjectiveThe study aims to investigate the metabolic profile and proliferative activity of small intestinal enterocytes in response to dietary iron deficiency and excess. We hypothesize that iron imbalance affects cellular iron, energy and fatty acid metabolism and alters cell proliferation.MethodsA porcine jejunal epithelial cell line (IPEC‐J2) was used as an in vitro model and cultured in DMEM/F12 containing 10% fetal bovine serum and 1% antibiotics. Cells were treated with the complete growth media for as control (CON), or the growth media supplemented with 500 µM Deferiprone (DFP) to induce iron deficiency (ID), 10 µM ferric ammonium citrate (FAC) to induce iron overload, or 500 µM DFP followed by 10 µM FAC in treatment for iron deficiency and replenishment (IDIR). An XTT assay determined doses of 500 µM of DFP and 10 µM of FAC as non‐cytotoxic. The relative expression of genes encoding iron regulatory proteins and zinc transporters were determined at 24, 48, 72, and 96 hours of treatment using RT‐qPCR. A BrdU assay was used to assess the proliferative activity of cells cultured after 48 hours of IE, ID or control treatments. Cell lysate was extracted after 48 hours of treatment media and analyzed for untargeted metabolomics using GC coupled to time‐of‐flight MS. Data were subjected to two‐way ANOVA mixed‐effect analysis with Geisser‐Greenhouse correction and statistical significance was determined at p&lt;0.05.ResultsThe relative expression of transferrin receptor 1 was significantly higher in IE compared to ID (P &lt; 0.05) regardless of the time of exposure. Iron treatment did not affect the expression of cytochrome B reductase (CYBRD1), divalent metal transporter 1 (DMT1), Solute Carrier Family 39 (ZIP14), or ferritin light chain (FTL). FPN expression increased significantly at 96 hour post DFP treatment compared to 24 hours. (P &lt;0.05). Iron deficiency gradually increased the expression of CYBRD1, DMT1 and FTL with the increase of exposure time (Ptime &lt; 0.05). The results suggested a compensatory induction of genes associated with iron uptake in IPEC‐J2 cells in response to extended exposure to iron deficiency. BrdU assay revealed that ID significantly reduced the rate of DNA replication compared to IE (P &lt; 0.05), which did not alter cell proliferation rate in comparison with IR. Metabolome analysis revealed that iron treatment altered 71 metabolites (FDR &lt; 0.1), among which 19 were mapped in the user database. In comparison with CON, the most drastic changes in metabolite profile were observed in ID‐treated cells and 33 altered metabolites changed to an opposite direction in IE‐ and ID‐treated cells. Iron replenishment dampened or reversed changes of metabolites affected by ID. The profile of altered metabolites highlighted reduction of cytidine‐5‐monophosphate and changes in glucose metabolism (e.g. glucuronic acid and glucose‐1‐phosphate), the Kreb’s cycle (e.g. citric acid and aconitic acid) suggesting a significant impact of ID on cellular energy metabolism.ConclusionIntracellular iron status can have a significant impact on the cellular metabolism in enterocytes. Given the absorptive function of the enterocyte, whether and how ID and IE affect nutrient absorption in the intestinal epithelium and proliferative activity of crypt‐based intestinal stem cells warrants future study.

Global Metabolites Reprogramming Induced by Spermine Contributing to Salt Tolerance in Creeping Bentgrass.

Soil salinization has become a serious challenge to modern agriculture worldwide. The purpose of the study was to reveal salt tolerance induced by spermine (Spm) associated with alterations in water and redox homeostasis, photosynthetic performance, and global metabolites reprogramming based on analyses of physiological responses and metabolomics in creeping bentgrass (Agrostis stolonifera). Plants pretreated with or without 0.5 mM Spm were subjected to salt stress induced by NaCl for 25 days in controlled growth chambers. Results showed that a prolonged period of salt stress caused a great deal of sodium (Na) accumulation, water loss, photoinhibition, and oxidative damage to plants. However, exogenous application of Spm significantly improved endogenous spermidine (Spd) and Spm contents, followed by significant enhancement of osmotic adjustment (OA), photosynthesis, and antioxidant capacity in leaves under salt stress. The Spm inhibited salt-induced Na accumulation but did not affect potassium (K) content. The analysis of metabolomics demonstrated that the Spm increased intermediate metabolites of γ-aminobutyric acid (GABA) shunt (GABA, glutamic acid, and alanine) and tricarboxylic acid (TCA) cycle (aconitic acid) under salt stress. In addition, the Spm also up-regulated the accumulation of multiple amino acids (glutamine, valine, isoleucine, methionine, serine, lysine, tyrosine, phenylalanine, and tryptophan), sugars (mannose, fructose, sucrose-6-phosphate, tagatose, and cellobiose), organic acid (gallic acid), and other metabolites (glycerol) in response to salt stress. These metabolites played important roles in OA, energy metabolism, signal transduction, and antioxidant defense under salt stress. More importantly, the Spm enhanced GABA shunt and the TCA cycle for energy supply in leaves. Current findings provide new evidence about the regulatory roles of the Spm in alleviating salt damage to plants associated with global metabolites reprogramming and metabolic homeostasis.

NMR Metabolome-Based Classification of Cymbopogon Species: a Prospect for Phyto-equivalency of its Different Accessions Using Chemometric Tools

Cymbopogon species are widely distributed worldwide and known for their high essential oil content with potential commercial and medicinal benefits justifying for their inclusion in food and cosmetics. Most species received scant characterization regarding their full complement of bioactive constituents necessary to explain their medicinal activities. In this study, the metabolite profiles of 5 Cymbopogon species, C. citratus, C. flexuosus, C. procerus, C. martini, and C. nardus, were characterized via NMR-based metabolomics. The results of 13 shoot accessions revealed the identification and quantification of 23 primary and secondary metabolites belonging to various compound classes. Multivariate analyses were used for species classification, though found not successful in discrimination based on geographical origin. Nevertheless, C. citratus was found particularly enriched in neral, geranial, (E)-aconitic acid, isoorientin, and caffeic acid as the major characterizing metabolites compared to other species, while an unknown apigenin derivative appeared to discriminate C. martini. The high essential oil and phenolic content in C. citratus emphasizes its strong antioxidant activity, whereas (E)-aconitic acid accounts for its traditional use as insecticide. This study affords the first insight into metabolite compositional differences among Cymbopogon species. Moreover, antimicrobial, insecticidal, antidiabetic, and antioxidant compounds were identified that can be utilized as biomarkers for species authentication.

LC-MS/MS phenolic composition of peach (Prunus persica (L.) Batsch) extracts and an evaluation of their antidiabetic, antioxidant, and antibacterial activities

Peaches contain high amounts of polyphenol compounds. The consumption of peaches gives protection against various conditions such as obesity, diabetes, cardiovascular and bacterial diseases, and inflammation. The present study aimed to examine the phytochemical compounds and the antioxidant, antibacterial, anti-α-glucosidase, and anti-α-amylase activities of the different extracts (methanol, ethanol, and hexane) of fresh red peach collected from the Mersin province in Turkey. In this study, chemical compositions of methanol and ethanol extracts prepared from peach pulp were studied by using liquid chromatography-mass spectrometry (LC-MS/MS). Thirteen metabolites: quinic acid, fumaric acid, aconitic acid, protocatechuic acid, salicylic acid, chlorogenic acid, rutin, isoquercitrin, hesperidin, astragalin, nicotiflorin, quercetin, and amentoflavone, were identified in ethanol extracts and also these phenolic compounds, excluding salicylic acid, were identified in the methanol extract.The ethanol extract showed the most activity in all enzyme inhibition and in antibacterial and antioxidative activity assays, which is mainly due to its rich phenolic content. The most dominant compounds determined in ethanol extract were quinic acid, chlorogenic acid, fumaric acid, and isoquercitrin respectively. According to the results of this study, ethanol extract in particular is a potential ingredient to be used in food-derived antidiabetic and antibacterial formulations.

Imbalances in TCA, Short Fatty Acids and One-Carbon Metabolisms as Important Features of Homeostatic Disruption Evidenced by a Multi-Omics Integrative Approach of LPS-Induced Chronic Inflammation in Male Wistar Rats.

Chronic inflammation is an important risk factor in a broad variety of physical and mental disorders leading to highly prevalent non-communicable diseases (NCDs). However, there is a need for a deeper understanding of this condition and its progression to the disease state. For this reason, it is important to define metabolic pathways and complementary biomarkers associated with homeostatic disruption in chronic inflammation. To achieve that, male Wistar rats were subjected to intraperitoneal and intermittent injections with saline solution or increasing lipopolysaccharide (LPS) concentrations (0.5, 5 and 7.5 mg/kg) thrice a week for 31 days. Biochemical and inflammatory parameters were measured at the end of the study. To assess the omics profile, GC-qTOF and UHPLC-qTOF were performed to evaluate plasma metabolome; 1H-NMR was used to evaluate urine metabolome; additionally, shotgun metagenomics sequencing was carried out to characterize the cecum microbiome. The chronicity of inflammation in the study was evaluated by the monitoring of monocyte chemoattractant protein-1 (MCP-1) during the different weeks of the experimental process. At the end of the study, together with the increased levels of MCP-1, levels of interleukin-6 (IL-6), tumour necrosis factor alpha (TNF-α) and prostaglandin E2 (PGE2) along with 8-isoprostanes (an indicative of oxidative stress) were significantly increased (p-value < 0.05). The leading features implicated in the current model were tricarboxylic acid (TCA) cycle intermediates (i.e., alpha-ketoglutarate, aconitic acid, malic acid, fumaric acid and succinic acid); lipids such as specific cholesterol esters (ChoEs), lysophospholipids (LPCs) and phosphatidylcholines (PCs); and glycine, as well as N, N-dimethylglycine, which are related to one-carbon (1C) metabolism. These metabolites point towards mitochondrial metabolism through TCA cycle, β-oxidation of fatty acids and 1C metabolism as interconnected pathways that could reveal the metabolic effects of chronic inflammation induced by LPS administration. These results provide deeper knowledge concerning the impact of chronic inflammation on the disruption of metabolic homeostasis.

Aconitic Acid Recovery from Renewable Feedstock and Review of Chemical and Biological Applications.

Aconitic acid (propene-1,2,3-tricarboxylic acid) is the most prevalent 6-carbon organic acid that accumulates in sugarcane and sweet sorghum. As a top value-added chemical, aconitic acid may function as a chemical precursor or intermediate for high-value downstream industrial and biological applications. These downstream applications include use as a bio-based plasticizer, cross-linker, and the formation of valuable and multi-functional polyesters that have also been used in tissue engineering. Aconitic acid also plays various biological roles within cells as an intermediate in the tricarboxylic acid cycle and in conferring unique survival advantages to some plants as an antifeedant, antifungal, and means of storing fixed pools of carbon. Aconitic acid has also been reported as a fermentation inhibitor, anti-inflammatory, and a potential nematicide. Since aconitic acid can be sustainably sourced from renewable, inexpensive sources such as sugarcane, molasses, and sweet sorghum syrup, there is enormous potential to provide multiple streams of additional income to the sugar industry through downstream industrial and biological applications that we discuss in this review.

Calculations of the magnitude of responsivities in pH-, temperature- and ion- responsive hydrogels

Stimuli-responsive hydrogels (SRHs) were prepared by thermal free radical redox polymerization in the aqueous solution of N-isopropyl acrylamide (NIPAAm), acrylamide (AAm) with any weak organic acid (such as propenoic acid, cis-butenedioic acid, crotonic acid, methacrylic acid, methylfumaric acid, itaconic acid, aconitic acid in the presence of N,N′-methylene bisacrylamide. DSC thermograms were taken to find the transition zone parameters of SRHs. Swelling studies were carried out to determine the effects of stimuli such as temperature, pH, and ionic strength on the swelling-shrinkage behavior of SRHs and to calculate the magnitude of the stimuli. A sigmoidal equation was used to calculate the parameters such as transition point, the magnitude of the stimulus, minimum and maximum swelling, the amplitude of the transition zone, etc. of the temperature or pH transition zones of SRHs, while the exponential decay equation was used to calculate the parameters of the swelling-ionic strength relationship of the same gels. With the idea that SRHs can be used as a biomaterial, swelling values of SRHs at the pH values of the body fluids at 37 °C were calculated with the help of these sigmoidal equation parameters. Similarly, swelling values of SRHs in hypertonic, isotonic, and hypotonic saline solutions were determined with the help of these exponential decay equation parameters.In conclusion, calculating the responsivity magnitude with the sigmoidal equation or exponential decay equation approach can be a useful tool for chemists, chemical engineers, bioengineers, biomedicine, biomaterials, polymer, and plastic scientists to find the transition zone parameters of stimuli-responsive hydrogels.

Efficient conversion of bio-renewable citric acid to high-value carboxylic acids on stable solid catalysts

Highly stable and efficient catalysts were developed for the conversion of citric acidviathe same intermediate of aconitic acid, to high-value carboxylic acids, itaconic acid, 2-methylsuccinic acid and tricarballylic acid, without any additives.

Antiplasmodial diterpenoid alkaloid from Aconitum heterophyllum Wall. ex Royle: Isolation, characterization, and UHPLC-DAD based quantification

Ethnopharmacological relevanceAconitum heterophyllum Wall. ex Royle is a traditionally important medicinal plant having numerous therapeutic actions as documented in Ayurveda. This plant is traditionally known for combating worm infestation, fever, respiratory tract disease, vomiting, diarrhoea, diabetes, skin disorders, anaemia, and joint disorders. Further, it has been used alone and in combination with other plants to prepare various anti-malarial formulations. However, there is no report on the assessment of its anti-plasmodial activity, and the metabolite(s) responsible for this activity. Aim of the studyThe main aim of this study was to conduct phytochemical investigation of A. heterophyllum roots for the preparation of extract, fractions, and isolation of pure molecules to identify active fractions/molecules responsible for the anti-plasmodial activity, and development of UHPLC-DAD based analytical method which can be used for the quantification of marker compounds in the extracts and fractions. Materials and methodsHydroalcoholic extract (1:1 v/v) and fractions (n-hexane, chloroform, ethyl acetate, n-butanol, and water) were prepared from the dried powdered roots of A. heterophyllum. Fractions were further subjected to silica gel column chromatography to isolate pure specialized secondary metabolites from this plant. All extracts, fractions, and pure molecules were evaluated against the chloroquine resistant Pf INDO and chloroquine sensitive Pf3D7 strains in culture for calculating their IC50 values. UHPLC-DAD based analytical method was also developed for the first time for the quantification of marker compounds and quality assessment of this commercially important Himalayan medicinal plant. ResultsPhytochemical investigation of A. heterophyllum root led to the isolation of six specialized metabolites viz. 2-O-cinnamoyl hetisine (1), atisinium (2), 4-oxabicyclo [3.2.2] nona-1(7),5,8-triene (3), atisinium cinnamate (4), aconitic acid (5), and atisinium formate (6). Compound 1 is a new hetisine type diterpenoid alkaloid, compounds 4 and 6 are new counter ionic forms observed with atisinium ion, and compound 3 is being reported for the first time from this genus. Chloroform fraction was found to be the most active with IC50 (μg/mL) 1.01 (Pf INDO) and 1.32 (Pf3D7). The molecule 2-O-cinnamoyl hetisine (1), a new diterpenoid alkaloid isolated from chloroform fraction, showed promising antiplasmodial activities with IC50 (μM) 1.92 (Pf INDO) and 10.8 (Pf 3D7). The activity of chloroform fraction was further validated by the developed UHPLC-DAD based method as the quantity of 2-O-cinnamoyl hetisine (1) was higher in the chloroform fraction (≅200 mg/g) than in all other fractions (<7 mg/g). Atisinium (2) and 2-O-cinnamoyl hetisine (1) were found to be the main marker compounds of this plant based on quantity and antiplasmodial activity, respectively. ConclusionThis study provides the scientific rationale for the traditional use of this plant in treating malaria. Further, this study revealed that the anti-malarial potential of this plant might be due to the presence of diterpenoid alkaloids.

In Silico Analysis of Cissus rotundifolia Constituents as Human Neutrophil Elastase (HNE), Matrix Metalloproteinases (MMP 2 and MMP 9), and Tyrosinase Inhibitors.

Cissus rotundifolia has been reported to possess various biological activities such as anti-diabetic, anti-fertility, anti-hyperlipidemic, anti-malarial, anti-osteoporotic, and anti-parasitic activities. Therefore in the present study, eleven selected constituents of Cissus rotundifolia which includes aconitic acid, astragalin, acteoside, aliospiroside A, beta amyrin, bergenin, formononetin, gallic acid, isovitexin, isoorientin, and isoquercitrin were studied on the docking behavior of human neutrophil elastase (HNE), matrix metalloproteinases (MMP 2 and MMP 9), and tyrosinase by using PatchDock method. Furthermore, molecular physicochemical, bioactivity score/drug-likeness, ADME (absorption, distribution, metabolism, and excretion), and toxicity analyses were also carried out using Molinspiration, Swiss ADME, and ProTox-II methods, respectively. The molecular physicochemical investigation showed that three ligands such as acteoside, aliospiroside A, and isoorientin have three violations for Lipinski’s rule of five. Similarly, ADME analysis one ligand (formononetin) predicated to have high blood-brain barrier (BBB) permeability effect. The docking studies showed that isovitexin exhibited the highest atomic contact energy (−341.61 kcal/mol) for human neutrophil elastase (HNE), more over alliospiroside A has shown maximum atomic contact energy for both matrix metalloproteinases (MMP 2 [−618.00 kcal/mol] and MMP 9 [−634.73 kcal/mol]). Furthermore, isoquercitrin has exhibited the highest atomic contact energy (−145.70 kcal/mol) for tyrosinase. Thus, the present investigation outcome provides new knowledge in understanding eleven Cissus rotundifolia constituents as possible novel inhibitors against HNE, MMP 2, MMP 9, and tyrosinase.