Chemistry & Biodiversity最新文献

Zygophyllaceae R.Br. is a family with a high level of variability in plasticity that results in many conflicts about its taxa ranking and authenticating processes. Five selected Egyptian species belonging to genera, Fagonia, Tribulus, and Zygophyllum were applied for a comparative chemical and molecular study to assess their range of variations. The plants were evaluated for their DPPH radical scavenging activity. LC-ESI-MS/MS profiling of the aqueous methanol extracts of the investigated plants and GNPS molecular networking tentatively identified 174 compounds belonging to various chemical classes. Flavonoids are predominant, and myricetin derivatives were reported for the first time from Fagonia glutinosa. Diethyl ether extracts analysis with GC/FID detected 10 unsaturated and 13 saturated fatty acids. T. terrestris possessed the largest concentration of unsaturated fatty acids (up to 76.39%) whereas Z. simplex had the highest concentration of the saturated ones (76.82%). DNA fingerprinting was performed using ISSR markers and variations with 75.32% polymorphism were detected. Chemical and molecular data suggest the distinction of Tribulus sp. from the other studied taxa and grouping Fagonia close to Zygophyllum. Moreover, the DPPH assay showed weak to moderate radical scavenging activity at 500 µg/ml with cell viability ranging from 63.5% to 90.1%.

Dysregulated activation of the interleukin-21 (IL-21)/IL-21 receptor (IL-21R) signaling pathway is strongly associated with inflammatory and autoimmune disorders, which positions the pathway as a promising therapeutic target. Given the current lack of approved inhibitors or monoclonal antibodies targeting IL-21/IL-21R, we employed a structure-based virtual screening strategy coupled with experimental validation to identify potential IL-21 antagonists from a library of marine natural products provided by TargetMol. Our investigation identified fucoxanthin, a marine-derived carotenoid, as a potent binder to IL-21R, exhibiting a docking score of -8.19 kcal/mol. Molecular dynamics simulations further confirmed the stability of the IL-21R-fucoxanthin complex, with a calculated binding free energy (ΔG) of -33.25 kcal/mol as determined by MM/PBSA analysis. Importantly, fucoxanthin demonstrated significant immunomodulatory effects by reducing the frequency of key immune cell populations, including CD19+ B cells, memory B cells, and activated follicular helper CD4+ T (Tfh) cells in cultures of peripheral blood mononuclear cells in vitro. These findings suggest that fucoxanthin acts as a potential IL-21 antagonist, offering a novel therapeutic avenue for autoimmune diseases driven by aberrant B and T cell differentiation via the IL-21/IL-21R axis.

Hosta plantaginea flower is an important Chinese herb in treating chronic pharyngitis (CP); however, its pharmacodynamics against CP and the underlying mechanisms remain unclear. This study demonstrated that the ethyl acetate (HPB) and n-butanol (HPC) fractions of the H. plantaginea flower were identified as the active fractions against CP, significantly increasing the body weight, improving damaged pharyngeal tissues, and reducing TNF-α, PGE2, IL-1β, and IL-6 levels in rats induced by 5% ammonia solution. Metabolomics studies identified 55 differential metabolites, with 26 being reversely regulated by HPB and HPC. These 26 metabolites are closely associated with phosphoinositide 3-kinase-protein kinase B (PI3K-Akt), just another kinase-signal transducers and activators of transcription (JAK-STAT), mitogen-activated protein kinases (MAPKs), and nuclear factor kappa-B (NF-κB) pathways. Mechanically, HPB and HPC prominently suppressed the expression of phosphorylated PI3K, Akt1, JAK1, STAT3, JNK, p38, Erk, p65, and inhibitor of NF-κB (IκBα) proteins. Finally, HPLC analysis identified flavonoids as the primary phytochemicals of HPB and HPC. In conclusion, HPB and HPC are the main active fractions of H. plantaginea flower against CP, acting through regulating energy metabolism and inhibiting PI3K-Akt, JAK-STAT, MAPKs, and NF-κB signaling pathways, and the flavonoids are the primary constituents.

Cover Feature. Global transcriptional regulators of microorganisms play a key role in gene expression responsible for biosynthesis of various secondary metabolites. In article number e202402704, Huawei Zhang, Xuelian Bai, and co-workers report overexpression of the global transcriptional regulator LaeA in a marine sponge-derived fungus Aspergillus niger L14 led to the isolation of previously undiscovered bioactive cyclolipopeptides in the wild-type strain. Gene expression of polyketide synthase-nonribosomal peptide synthetase (PKS/NRPS) hybrids and amino acid metabolism had been greatly enhanced in the mutant L14-OE::LaeA2, demonstrating overexpression of LaeA is an effective approach to awaken cryptic biosynthetic gene clusters (BGCs) for production of cyclolipopeptides.

This study investigates the phytochemical profiles and antioxidant properties of three lavender essential oils (LEOs) from Lavandula angustifolia subsp. pyrenaica (DC.), Lavandula x intermedia Emeric ex Loisel cv Grosso, Lavandula x intermedia Emeric ex Loisel cv Super, and compares them to a commercial one. LEOs were extracted by hydrodistillation, analyzed using gas chromatography-mass spectrometry (GC-MS), and tested for antioxidant effects on human SH-SY5Y neuroblastoma cells. The major components identified in all the four LEOs were linalool and linalyl acetate; however, in the commercial LEO differences in minor compounds and the presence of additives were found. Antioxidant activity assays revealed significant protection against H₂O₂-induced oxidative stress for hydrodistilled EOs, while the commercial EO showed no protective effect. Gene expression analysis indicated upregulation of antioxidant-related genes in cells treated with "Grosso" and "Super" LEOs. This research highlights the potential therapeutic applications of lavender EOs, with a particular emphasis on the differences between naturally derived oils and commercial variants.

X. sorbifolia is valued in food, landscape, and medicine, with its husk containing triterpenoid Triterpenoids known for anti-Alzheimer's effects. This study, using UHPLC-HRMS and plant metabolomics, compared the chemical profiles of different parts of X. sorbifolia to assess their potential for replacing the husk in medicinal use. The findings show that only the bark and wood contain small amounts of triterpene Triterpenoids, which cannot substitute the husk's medicinal value. These results support the quality control and clinical application of the husk.

Front Cover. The gold nanoparticle method for screening anti-Aβ aggregation activity has advantages such as speed and convenience. Yi Zhang and his team employed the gold nanoparticle screening method to screen marine fungal crude extracts and pure compounds to discover Aβ aggregation inhibitors. Additionally, transmission electron microscopy was used to inspect anti-Aβ aggregation activity, and molecular docking was used to uncover the interaction between active molecules and Aβ. More details can be found in article number e202401809.

Onobrychis Adans. species, known as 'sainfoin,' are commercially valuable plants cultivated to produce high-protein animal feed. In this study, the ethanol extract of Onobrychis buhseana Boiss., which is widely distributed in Azerbaijan, was subjected to silica gel column and thin-layer chromatography for the first time, leading to the isolation of a new natural hydroquinone oligomer, named buhseanol (1), along with two known compounds, β-arbutin (2) and a inositol derivative (3). The chemical structure of buhseanol (1) was characterized by 1H-NMR, 13C-NMR, APT NMR, and LC-MS/MS. Buhseanol (1), β-arbutin (2), and the ethanol extract were evaluated for their anti-Alzheimer's, anti-glaucoma, and anti-diabetic effects, with both the extract and buhseanol (1) potentially showing these activities. The inositol derivative (3) did not exhibit any of these activities.

Type 2 diabetes mellitus (T2DM) is characterized by impaired glucose and lipid metabolism and remains a global health challenge due to limitations in current treatments. This study evaluated the effects of wheat germ peptide (WGP) on metabolic regulation and its underlying mechanisms in a T2DM rat model induced by a high-fat diet and streptozotocin. Post-WGP treatment, glucose consumption, glycogen content, hexokinase (HK) and pyruvate kinase (PK) activities, and lipid profiles were measured. Protein expression levels of SOCS3, IRS1, phosphorylated IRS1 (p-IRS1), Akt, phosphorylated Akt (p-Akt), GLUT2, GSK-3β, phosphorylated GSK-3β (p-GSK-3β), FOXO1, G6Pase, PEPCK, PPARα, SREBP1, ACC, phosphorylated ACC (p-ACC), and FAS were examined via Western blot analysis. Results demonstrated that WGP treatment significantly lowered plasma glucose, insulin levels, and the HOMA-IR index, while enhancing glucose consumption, glycogen synthesis, and activities of HK and PK. Furthermore, WGP alleviated hyperlipidemia. Western blot results showed reduced expression levels of SOCS3, FOXO1, PEPCK, G6Pase, and the p-IRS1/IRS1 ratio, alongside increased expression of GLUT2, p-Akt/Akt, and p-GSK-3β/GSK-3β ratios. WGP also elevated PPARα and p-ACC/ACC ratios while reducing SREBP1 and FAS expression levels. In conclusion, WGP enhances glucose metabolism via the SOCS3/IRS1/AKT signaling pathway and ameliorates hyperlipidemia by modulating lipid metabolism in diabetic rats.

This work is based on the synthesis of new ether derivatives bearing benzothiazole scaffold through multi-step reaction process. Initially, benzothiazole was prepared by refluxing 4-hydroxybenzaldehyde with amino thiophenol having sodium metabisulfite in DMF; subsequently the product was further refluxed with different substituted benzyl and alkyl bromide in acetone to get ether hybrids of benzothiazole in good yields. Structurally, these compounds were confirmed by means of 1H, 13C-NMR and mass spectrometry and evaluated for in vitro thymidine phosphorylase inhibitory activity. In the series, seven compounds attributed excellent inhibition against thymidine phosphorylase enzyme better than the standard. Similarly, three compounds showed good activity while two compounds were found inactive. Moreover, all these compounds showed no toxicity to normal human fibroblast cell line (BJ Cell Line). In addition, Gaussian calculations were performed on the 6-31++g(d,p) basis set to examine the 13 synthesized compounds at the B3LYP, HF, and M062X levels. Additionally, molecular docking calculations were performed on thymidine phosphorylase enzyme proteins (PDB IDs: 4EAD, 2WK6, and 4LHM), and ADME/T calculations were performed to investigate the effects and responses of these compounds in human metabolism.