Chemistry & Biodiversity最新文献

Seventeen compounds, including seven undescribed compounds named Zingiberenes A-G (1-7), were isolated from the traditional medicinal plant Zingiber montanum. Their planar structures and absolute configurations were established by comprehensive spectroscopic analysis and ECD calculations. Evaluation of anti-inflammatory activity in LPS/IFN-γ-stimulated RAW264.7 macrophages showed that compounds 1 and 4 significantly inhibited NO production (p < 0.01), with 4 exhibiting the strongest effect. At 10 µM, both compounds also suppressed the secretion of pro-inflammatory cytokines TNF-α and IL-6 by 30%-50% (p < 0.01). Network pharmacology analysis predicted multi-target anti-inflammatory mechanisms involving IL-6, GAPDH, and PTGS2. Molecular docking further supported these findings, demonstrating that compound 4 forms a stable complex with IL-6, which aligns with the experimental NO and cytokine data. This study offers valuable insights for future research on the anti-inflammatory mechanisms of phenylbutene derivatives.

Ruellia patula leaf extracts were analyzed for phytochemical composition and therapeutic activity using combined in vitro and in silico methods. FTIR and GC-MS identified abundant flavonoids, polyphenols, terpenoids, and steroids. The ethanolic extract exhibited potent antioxidant effects, with IC₅₀ values of 48.79 µg/mL (DPPH) and 58.53 µg/mL (H₂O₂), and showed notable anti-inflammatory activity in protein denaturation and membrane stabilization assays. Significant cytotoxicity (72.07% yeast cell inhibition) and antimitotic activity (mitotic index reduced to 37.43%; root growth inhibition up to 85.62% at 1000 µg/mL) were observed. The plant extract exhibited pronounced antibacterial effects, especially against S. aureus. Docking studies of key compounds, stigmasterol and benzo[h]quinoline derivatives, revealed strong binding affinities to targets including myeloperoxidase, cyclooxygenase-1, tubulin, and penicillin-binding protein 2a. These findings validate the traditional uses of R. patula and highlight its promise as a source of multifunctional therapeutic agents.

In the current findings, the essential oils (EOs) from Boswellia sacra (Burseraceae) plant's stem (BSS) and leaves (BSL) are analyzed via gas chromatography-mass spectrometry (GC-MS) for the first time, and their multiple biological properties were evaluated. Fifty-four (54) compounds were identified in both parts, containing 93.24% of the stem (BSS) and 97.76% of the leaf (BSL) oils. The highest amount of t-muurolol was found in leaf oil (17.41 ± 1.58%), while t-cadinol was the second abundant compound found in leaves (12.96 ± 1.02%). Significant potential was shown by leaves' oil having IC₅₀ of 88.7 ± 0.36 µg/mL than stem (IC₅₀ = 92.2 ± 0.48) against breast cancer (MDA-MB-231) cells. Significant antidiabetic potential was observed by stem's EO (IC₅₀ = 1.54 ± 0.10 µg/mL), followed by leaves (IC₅₀ = 2.06 ± 0.13 µg/mL), while the stem (IC₅₀ = 77.08 ± 1.15 µg/mL) exhibited higher human carbonic anhydrase-II (CA-II) inhibitory activity than leaves (99.93 ± 1.36). Furthermore, the stem oil showed significant antimicrobial activity against Staphylococcus aureus and Candida krusei with minimum inhibitory concentration (MIC) values of 4.168 ± 0.24 mg/mL and 16.675 ± 0.46 mg/mL, respectively. Furthermore, the binding modes of common compounds found in the stem and leaf oils were forecasted at the molecular level by docking them into the binding site of α-glucosidase and CA-II anhydrase, which correlates with the in vitro results. The predicted physicochemical profiling of the scaffolds further reflects their acceptable properties, which depict their ability to become drug-like candidates.

Plant essential oils extracted from various parts are known for their potential antimicrobial properties. The gas chromatography and mass spectrometry (GC-MS) of Ocimum tenuiflorum essential oil (TEO) revealed estragole and eugenol as major compounds. The FTIR profiling showed the presence of functional groups like O─H, C─H, C═O, C─C, which is in correspondence with the results of GC-MS analysis. In a similar way, UV-visible spectroscopy identified peaks within 315 nm that showed the presence of C═C and aromatic compounds. The disc diffusion results revealed Aeromonas hydrophila to be more sensitive, with 29.57 ± 0.32 mm zone of inhibition (ZoI) and Aeromonas jandaei with 28.07 ± 0.83 mm. The MIC and MBC values of A. hydrophila were 0.125% and 0.25%, while 0.25% and 0.5% for A. jandaei. DPPH and ABTS assay for antioxidant activity determined the IC₅₀ value to be 53.67 ± 0.16 µg/mL and 53.7 ± 0.2 µg/mL. Strong antibiofilm activity (%) was observed against both A. hydrophila and A. jandaei, with 94.3% and 90% respectively. The present study provides insight into the sustainable use of TEO against bacterial infections by Aeromonas spp. isolated from moribund Labeo rohita.

Four undescribed phenolic glycosides, pubescenosides V-Y (1-4), and nine known compounds (5-13) were isolated from the roots of Ilex pubescens. Structural elucidation was performed using various techniques, including infrared spectroscopy, ultraviolet spectroscopy, high-resolution electrospray ionization mass spectrometry, electronic circular dichroism spectroscopy, and nuclear magnetic resonance spectroscopy. The cardioprotective effects of the compounds were evaluated using an oxygen-glucose deprivation-induced injury model in H9c2 cells. At 10 µM, all compounds were nontoxic; however, compounds 5 and 12 significantly increased the cell viability, positioning them as promising lead compounds for cardioprotective drug development.

Cannabis sativa L. has been used for thousands of years in various cultural, medical, and industrial settings. This review brings together evidence from historical records, plant chemical studies, clinical trials, and laws to explain the chemical properties, healing potential, and regulatory environment of cannabis and its components. We look at over 500 identified compounds, including cannabinoids (CBs), terpenes, flavonoids, and alkaloids, along with their effects on health. The therapeutic areas covered include chronic pain, epilepsy, cancer, mental health issues, and inflammation. We also address side effects, interactions with other drugs, and approved CB-based medications. Despite the various healing effects, gaps still exist in our understanding of the best dosing, long-term safety, and standardized product formulations. This review highlights current research directions and emphasizes the need for thorough randomized controlled trials to support the evidence-based use of cannabis in modern medicine.

Diabetic foot ulcer (DFU) is a common and serious complication in individuals with diabetes, representing a leading cause of hospitalization and frequently resulting in severe outcomes such as amputations, increased morbidity, and mortality. The development of diabetic foot infection (DFI) is typically attributed to a combination of factors, including persistent hyperglycemia, impaired immune function, peripheral neuropathy, and vascular insufficiency. Early diagnosis and prompt treatment are crucial for favorable outcomes; however, the growing prevalence of antibiotic-resistant pathogens presents a significant challenge, placing additional strain on healthcare systems. Considering these concerns, there is an increasing interest in herbal therapies with antimicrobial, anti-inflammatory, and wound-healing properties-such as garlic (Allium sativum), turmeric (Curcuma longa), and neem (Azadirachta indica)-as potential adjunct or alternative treatments. This review explores key aspects of DFI, including its pathophysiology, global prevalence, statistical data, risk factors, diagnostic approaches, current and potential herbal treatments, associated challenges, and future directions.

Pancreatic adenocarcinoma (PAAD) remains a highly lethal malignancy with limited therapeutic options, motivating the search for robust prognostic markers and tractable therapeutic targets. In this study, we applied an integrative bioinformatic pipeline combining cross-cohort differential expression analysis, high-confidence protein-protein interaction network reconstruction, and topological hub-gene prioritization. Hub candidates were then intersected with curated target repertoires of multi-target chemicals (notably quercetin and sulforaphane [SFN]) to nominate pharmacologically accessible "elite" targets. Downstream in silico validation included comparative mRNA and protein expression profiling, correlations with immune infiltration metrics, survival prognostic assessments, and molecular docking to evaluate ligand-target complementarity. This multilayered approach consistently highlighted extracellular matrix remodeling, integrin-mediated adhesion, and pericellular proteolysis as central processes in PAAD biology and identified COL1A1, ITGA2, and PLAU as top-priority targets that combine high network centrality with overlap to phytochemical target spaces. These genes demonstrated tumor-enriched expression, adverse survival associations, and distinct immune-microenvironment correlations, suggesting a potential involvement in pro-tumorigenic remodeling processes. Molecular docking analyses suggested computationally feasible ligand-target binding hypotheses, with quercetin exhibiting comparatively stronger predicted affinities than SFN across all targets.

The growing demand for safe nutraceuticals and eco-friendly pesticides has intensified the search for plant-based bioactive compounds. In this context, the present study investigated the phytochemical composition, antioxidant potential, and pesticidal activities of Plagiochasma appendiculatum extracts, hexane (PAHE), dichloromethane (PADE), and methanol (PAME) to evaluate their therapeutic and sustainable agricultural relevance. GC-MS analysis identified hexadecanoic acid, methyl ester, and β-caryophyllene as major constituents in all extracts, while heneicosane was particularly prominent in PAHE. Among the tested extracts, PAME exhibited the strongest antioxidant activity, showing 90.35% DPPH radical scavenging, 86.58% metal chelating activity, and 80.56% H₂O₂ scavenging at 500 µg/mL, followed by PADE. In nematicidal assays against Meloidogyne incognita, PAME demonstrated the highest efficacy with 95.31% egg hatching inhibition and 67.49% juvenile mortality at 1000 µg/mL after 96 h. Herbicidal assays further revealed complete (100%) inhibition of seed germination, root, and shoot growth at the same concentration. Sustained bioactivity over extended exposure periods suggests prolonged pesticidal effectiveness. Overall, these findings underscore the significance of P. appendiculatum, particularly its methanol extract, as a promising natural source of antioxidant and pesticidal agents, supporting its potential development as a nutraceutical and environmentally sustainable alternative to synthetic agrochemicals.

The development of metal-based therapeutics offers a promising strategy to overcome antimicrobial resistance and enhance anti-inflammatory efficacy. In this study, three new mixed-ligand complexes of Cr(III), Mn(II), and Fe(III) with nifuroxazide (NF) and 4-chloro-pyridine-2-carboxylic acid (CP) were synthesized and comprehensively characterized. Spectroscopic, magnetic, and thermal analyses, supported by DFT calculations, confirmed octahedral coordination geometries, with CrPCNF and FePCNF behaving as 1:1 electrolytes (Λ_m = 40.52 and 40.55 Ω^-1cm²mol^-1, respectively), while MnPCNF (Λ_m = 11.32  Ω^-1cm²mol^-1) was non-electrolytic. Density functional theory revealed reduced HOMO-LUMO energy gaps and high electrophilicity indices for MnPCNF (3.14 eV; ω = 19.44) and FePCNF (2.71 eV; ω = 20.53), indicating enhanced chemical reactivity relative to the free ligands. Biological evaluation demonstrated a pronounced improvement in antibacterial, antifungal, and anti-inflammatory activities upon metal complexation. Notably, the FePCNF complex exhibited the highest antibacterial activity (31.0 mm against Bacillus subtilis and 30 mm against Klebsiella pneumoniae; MIC = 80 µM), superior antifungal efficacy (20 mm inhibition zones; MIC = 100 µM), and the strongest anti-inflammatory response (25.07% inhibition at 500 µM; IC₅₀ = 71.23 µM). Molecular docking against Escherichia coli FabH and COX-2 enzymes corroborated the experimental results, with FePCNF showing the most favorable binding affinities (-8.90 and -9.50 kcal mol^-1, respectively). Overall, these findings proposed that the Fe(III) mixed-ligand complex might be a promising multifunctional candidate drug for further development as an antimicrobial and anti-inflammatory agent.