Chemistry & Biodiversity最新文献

Functionalized dendrimeric nanoparticles (BH40-PEG-F127-FA) were synthesized to develop a targeted delivery platform for combined therapeutic and imaging applications. Structural confirmation through FT-IR, ¹H-NMR, ¹³C-NMR, and MALDI-TOF mass spectrometry verified the successful formation of the macromolecular architecture. The nanoparticles exhibited hydrodynamic sizes of 190-255 nm, while transmission electron microscopy revealed micellar structures ranging from 35 to 190 nm. The critical micelle concentration of the copolymer was determined as approximately 0.001 mg/mL. Thermal analyses demonstrated the stability of BH40-PEG and BH40-PEG-F127-FA. Gd₂O₃ and sphingosine kinase inhibitors (SKI-I/II) were incorporated using a supercritical CO₂ method, and structural integrity after loading was confirmed by FT-IR and x-ray diffraction. Drug-release studies performed in phosphate-buffered saline (pH 6.7, 37°C) indicated a sustained release over 192 h. Cytotoxicity assays on A549 lung cancer cells and Beas-2B healthy epithelial cells revealed selective antiproliferative activity, while confocal microscopy demonstrated treatment-induced morphological alterations. Overall, BH40-PEG-F127-FA nanoparticles show strong potential as biocompatible carriers for targeted therapy and multimodal imaging.

To explore the material basis and mechanism of the anti-inflammatory compounds in Boletus edulis, its ethyl acetate extract was analyzed by UPLC-MS/MS. Moreover, the potential anti-inflammatory mechanism of B. edulis was investigated based on network pharmacology, molecular docking, and experimental validation. A total of 75 compounds were identified in the ethyl acetate extract from B. edulis (EEB). GO and KEGG enrichment indicated that the anti-inflammatory effects of B. edulis are associated with a variety of biological processes and signaling pathways. Molecular docking results demonstrated stable binding of key compounds to core targets primarily through hydrogen bonding and hydrophobic interactions. In vitro anti-inflammatory experimental results showed that ethyl acetate extract from B. edulis significantly reduced intracellular reactive oxygen species (ROS) levels and downregulated protein expression of IL-6, IL-1β, and TNF-α. These findings provide a new perspective on the anti-inflammatory mechanism of B. edulis.

This study investigated the chemical composition and biological properties of essential oil extracted from Rhododendron anthopogon D.Don collected from three different sites along an elevation gradient (3200 to 3900 m) in the Kashmir Himalaya. Gas chromatography-mass spectrometry (GC-MS) analysis revealed significant qualitative and quantitative variations in essential oil composition, with yields ranging from 0.31% to 0.43% (w/v). A total of 59 compounds were identified, including 31 unique compounds at the highest elevation, Site-3 (3900 m). Antioxidant activity, assessed by DPPH, ABTS, and FRAP assays, increased significantly (p < 0.05) with elevation. The essential oil from Site-3 exhibited the strongest antibacterial and antifungal activities, with minimum inhibitory concentrations (MICs) of 6.25 µg/mL against Micrococcus luteus and 24.33 µg/mL against Candida glabrata. It also demonstrated superior in vitro antiproliferative effects against six human cancer cell lines via MTT assay. Therefore, the findings of the present study demonstrate elevation-driven shifts in R. anthopogon essential oil yield, composition, and bioactivities in the Kashmir Himalaya, highlighting adaptive responses to altitudinal stress and the potential for targeted high-elevation harvesting in phytotherapy. These findings enhance our understanding of the interplay between environmental factors and the therapeutic potential of R. anthopogon essential oil at varying elevations.

This study aims to assess the biological characteristics of Rhus tripartitum leaves and identify their promising biomolecules. The numerous extracts of R. tripartitum leaves were evaluated, in vitro, for their phytochemical profile and antioxidant, anti-acetylcholinesterase, α-amylase, and anti-inflammatory activities. The methanolic and ethyl acetate extracts showed the highest levels of phenolics, flavonoids, and tannins, and exhibited the strongest antioxidant effects in DPPH, FRAP, and TAC assays. Regarding the ethyl acetate extract, it demonstrated the greatest in vitro enzyme inhibitory activity against acetylcholinesterase (IC₅₀ = 0.186 mg/mL), α-amylase (0.100 mg/mL), and anti-inflammatory (0.151 mg/mL), respectively. Using LC-HESI-MS/MS analysis, 28 compounds were characterized, including phenolic acids, flavonoids, and fatty acids, notably quercetin and kaempferol together with derivatives of each, (quercetin-O-glucoside, quercetin-O-xyloside), as well as kaempferol and two of its derivatives (kaempferol-O-glucoside, kaempferol-O-pentoside), respectively. Kaempferol-O-pentoside was proven by the molecular docking study as a strong inhibitor of α-amylase and acetylcholinesterase, with binding affinities of -9.3 and -10.9 kcal/mol, respectively. As for its drug-like properties, they were confirmed by toxicological and pharmacokinetic analyses. Hence, the present research work provides new insights into not only the promising potential use of ethyl acetate extract of R. tripartitum leaves not only for treating various diseases, but also for applications in the food processing industry.

This study investigated the development of a mouthwash formulated with Plectranthus amboinicus leaf extract (PaEE) and Lippia sidoides leaf essential oil (LsOE), exploring their antibacterial potential. Antimicrobial activity was evaluated in vitro using the broth microdilution method to determine the minimum inhibitory concentration (MIC) against Streptococcus mutans and Staphylococcus aureus. Chemical analysis of LsOE by GC/MS identified active compounds such as thymol and carvacrol, while PaEE demonstrated the presence of flavonoids, anthocyanins, mucilages, tannins, and phenolic compounds. Both extracts exhibited antibacterial activity, with LsOE and the natural mouthwash showing intermediate efficacy (MIC 128 µg/mL), while PaEE alone was less effective (MIC 512 µg/mL). The formulated mouthwash (F1) significantly reduced bacterial growth, and the combined use of LsOE and PaEE indicated a synergistic effect. These findings support the potential of plant-based formulations for dental biofilm control and encourage further research to expand their applicability in public oral health.

In this study, bioassay-guided fractionation of the ethanolic extract from Eremanthus crotonoides leaves enabled the isolation of two bioactive sesquiterpene lactones, centratherin and goyazensolide, which were evaluated for their antimycobacterial and anti-inflammatory properties. The extract exhibited MIC₅₀ values of 42.0 ± 0.1 and 39.0 ± 0.1 µg/mL against Mycobacterium tuberculosis H₃₇Rv and the hypervirulent M299 strain, respectively, along with notable NO inhibitory activity. Fractionation by high-speed countercurrent chromatography (HSCCC), followed by purification also employing HSCCC, yielded centratherin and goyazensolide, representing the first report of their isolation from E. crotonoides using this technique. These compounds showed potent activity against H₃₇Rv (MIC₅₀ = 1.5 ± 0.1 and 2.5 ± 0.1 µg/mL, respectively) but markedly reduced activity against M299 (MIC₅₀ = 92.7 ± 0.1 and 90.6 ± 0.1 µg/mL). Both compounds also exhibited IC₅₀ values of 0.45 ± 0.1 and 0.34 ± 0.1 µg/mL for nitric oxide inhibition, with low cytotoxicity. Collectively, these findings provide the first evidence of the antimycobacterial potential of these compounds against virulent M. tuberculosis strains and underscore their promise as potential drug candidates.

The 1,2,4-oxadiazole scaffold has attracted considerable interest as a privileged structure for anticancer drug development due to its favorable physicochemical properties and multimodal bioactivity. This study presents a comprehensive computational investigation to evaluate the potential of a series of 1,2,4-oxadiazole derivatives as dual inhibitors of the human epidermal growth factor receptor 2 (HER2) and estrogen receptor alpha (ERα), two key drivers in these malignancies. An integrated in silico strategy was employed, combining density functional theory (DFT), molecular docking and dynamics simulations, pharmacokinetic profiling, and machine learning models. Our workflow identified several lead compounds exhibiting promising dual-binding characteristics. Key derivatives demonstrated superior predicted binding affinity and complex stability compared to the reference inhibitor erlotinib. Pharmacokinetic evaluations indicated that the series possesses favorable drug-likeness, with high predicted oral bioavailability and a low risk of cardiotoxicity. Furthermore, machine and deep learning models achieved robust performance in classifying compound activity, underscoring their utility in virtual screening. Collectively, this work validates the 1,2,4-oxadiazole core as a promising scaffold for dual HER2/ERα inhibition and provides a rational, multi-faceted computational blueprint. The identified lead compounds warrant subsequent experimental validation, and the established framework serves as a valuable template for accelerating the discovery of next-generation targeted cancer therapies.

The anticancer drug, doxorubicin induces multiorgan toxicity, and the liver and kidneys are no exceptions. Since the herb, Ferula asafetida, is antioxidant and anti-inflammatory, the objective was to assess its possible ameliorative activity as a hydroethanolic extract (FaE) against doxorubicin hepatotoxicity or nephrotoxicity in Wistar rats. In vitro, FaE phytochemical screening, evaluated the total phenolic content and antioxidant potential using the DPPH assay. In vivo testing, entailed administration of doxorubicin (10 mg/kg, bolus dose) alone or combined with FaE (100-300 mg/kg orally, daily for 28-days). Animal weights, liver biomarkers (total bilirubin, ALT, AST, and ALP) and kidney biomarkers (serum creatinine, urea, and BUN) were measured and liver and kidney tissues were scrutinized histopathologically. Phytochemical analysis of FaE divulged alkaloids, carbohydrates, flavonoids, terpenoids, phenols, tannins, saponins, coumarins, and phlobatannins. The total phenolic content of the dry plant extract was 105.4 ± 3.7 mg/g equivalent of gallic acid. FaE (1000 µg/ml) expressed antioxidant activity (81.4%) that was <9.0% lower than ascorbic acid. In vivo, doxorubicin induced a weight loss that was counteracted by FaE. The plant extract also dose-dependently reversed doxorubicin boosted serum concentrations of hepatorenal biomarkers plus the histopathological injury. This study endorses a protective activity of FaE against doxorubicin hepatorenal toxicity.

Three new ent-labdane diterpenoids, leucolactones L-N (1-3), along with one known analog (4), were isolated from the leaves of a Lamiaceae medicinal plant Leucosceptrum canum. Their structures were elucidated by spectroscopic analysis (1D and 2D NMR and HRMS), single-crystal X-ray diffraction, and quantum chemical calculations. Moderate anti-inflammatory activity of the isolates was observed by suppressing the secretion of cytokines TNF-α and IL-6 in LPS-induced macrophages RAW264.7, with IC₅₀ values ranging from 15.43 to 25.88 µM. In addition, compounds 1-3 exhibited moderate anti-adipogenesis activity by inhibiting triglyceride accumulation in 3T3-L1 cells with IC₅₀ values ranging from 12.20 to 22.55 µM.

This study explored the molecular mechanism of Potentilla nivea in treating rheumatoid arthritis (RA) using network pharmacology (NP) and experimental validation. In a collagen-induced arthritis (CIA) rat model, treatment with ethanol extract of P. nivea (PN) significantly attenuated joint swelling, reduced arthritis scores, and decreased serum levels of pro-inflammatory cytokines (TNF-α, IL-1β, IL-6). NP predictions identified 107 RA-associated targets across 18 bioactive PN components, with TNF and IL-6 emerging as hub targets through protein-protein interaction (PPI) analysis. Functional enrichment analysis revealed that these targets were associated with apoptosis, oxidative stress, and inflammatory pathways, which were further experimentally validated in RAW264.7 cells. Specifically, PN mitigated hydrogen peroxide-induced apoptosis, ROS production, and LDH release while inhibiting the cleaved-caspase-3, cleaved-PARP, BAX, and BAD proteins. In addition, PN increased levels of p-AMPK, SIRT1, and SIRT3. These findings suggest that P. nivea has a strong therapeutic effect against RA, likely due to its regulation of levels of TNF-α, IL-6, IL-1β, and the AMPK pathway mediated by SIRT. This work provided valuable insights and evidence for understanding the molecular mechanism of P. nivea on RA.