Chemistry & Biodiversity最新文献

This study aimed to investigate the therapeutic effects and molecular mechanisms of Modified Yiguanjian (MYGJ) in treating anti-tuberculosis drug-induced liver injury (ATB-DILI). ATB-DILI is a serious side effect of TB treatment, often leading to liver damage, drug resistance, or failure. The research integrated serum pharmacochemistry, network pharmacology, and metabolomics to uncover MYGJ's hepatoprotective mechanisms. Using ultra-high-performance liquid chromatography coupled with quadrupole-electrostatic field orbitrap mass spectrometry, the study identified 11 prototype compounds of MYGJ in blood serum, including Apigenin and Lonicerin. The ATB-DILI mouse model induced by isoniazid, rifampicin, and pyrazinamide showed MYGJ's effectiveness in reducing liver enzyme levels (alanine aminotransferase, aspartic transaminase, and alkaline phosphatase), improving histopathology, and lowering pro-inflammatory cytokines (tumor necrosis factor-α, interleukin [IL]-1β, and IL-6). Network pharmacology identified 128 shared targets, including key molecules like TP53 and AKT1, and suggested tyrosine and purine metabolism as critical pathways. Metabolomics identified 95 altered metabolites, with MYGJ reversing 38 of them. Molecular docking confirmed strong binding between MYGJ compounds and targets like adenosine deaminase and myeloperoxidase. Overall, MYGJ alleviated ATB-DILI through multi-target, multi-pathway actions, demonstrating its potential for liver protection in clinical settings.

Aromatic plants and their derived essential oils have great economic value, medicinal applications, and traditional applications. This study investigates the effect of natural drying procedures on the yield of essential oils obtained from Artemisia monosperma Delile by the hydrodistillation method. The study also compares the phytochemistry and biological activity of essential oils of the fresh sample (A0) and extended natural dried samples for successive 5 weeks (A1–A5, respectively) of the plant. The study found that fresh plant material yielded significantly more essential oil than dried batches, with extended shade drying reducing oil production by 23.7%, which emphasizes the requirement to optimize drying methods for maximum yield. The GC–MS and GC–flame ionization detector (FID) analysis revealed distinct variations between all oil batches. The essential oil from the most dried sample (A5) contained 31 volatile constituents, with significant variability in chemical profiles across other batches, whereas β-pinene and several major compounds remained stable. Extended drying enhanced some compounds like p-cymene and resulted in reduced concentrations of others, highlighting the complex effects of drying on oil composition. The antioxidant activity of A. monosperma essential oils from fresh and extended dried samples was evaluated, showing nonsignificant variations in metal-reducing and DPPH radical scavenging effects. The antiproliferative results showed weak cytotoxic effects among all batches, with the A1 batch exhibiting marked activity against MCF-7 cells (IC₅₀ = 24.54 µg/mL) compared to the HSF normal fibroblast cells (IC₅₀ 55.61 µg/mL), indicating selectivity to the cancer cells. Flow cytometry results indicate that the A1 exerts a time-dependent apoptotic and necrotic effect on MCF-7 cancer cells. These findings highlight the significance of drying techniques in maximizing essential oil yields and compositions from A. monosperma, along with their prospective therapeutic applications. Additional investigation is necessary to identify the active constituents responsible for the documented biological activities.

Daphniphyllum neilgherrense (Daphniphyllaceae), an ethnomedicinal plant, is used for skin diseases and various ailments, for which the studies on its anatomical, phytochemical and pharmacological properties are unexplored. Hence, the present study has been aimed to explore anatomical, phytochemical, antimicrobial, antioxidant, and anticancer activities. The anatomy of different parts of the plant is elaborated for the first time. Antibacterial activity observed (inhibition zone) against Gram-positive bacteria (Staphylococcus aureus) and Gram-negative bacteria (Escherichia coli) was 18.10 ± 0.22 and 16.23 ± 0.15 mm, respectively, while the antifungal activity against Candida albicans was 17.41 ± 0.16 mm. Minimum inhibitory concentration of D. neilgherrense aqueous extract against tested bacterial species varied between 0.250 and 1.00 mg/mL, while it was 2.00 and 4.00 mg/mL for fungal species. Antioxidant potential (IC₅₀) of D. neilgherrense was: 25.91 µg/mL (DPPH); 80.17 µg/mL (H₂O₂); reducing power assay OD value: 1.976. Cytotoxicity of the extract against MDA-MB-231 cell line revealed the IC₅₀ value of 51.24 µg/mL. The findings supported that phytochemicals, mainly flavonoids and phenols from D. neilgherrense leaf extract are highly responsible for pharmaceutical applications by demonstrating strong antioxidant, anticancer and broad-spectrum antimicrobial activities.

The present work describes the synthesis of new 1,2,4-triazole derivatives incorporating an amide moiety, obtained through a reaction sequence involving amidation, cyclization, and alkylation steps. Structural characterization of the synthesized 1,2,4-triazole–amide conjugates was confirmed by nuclear magnetic resonance (¹H, ¹³C) and high-resolution mass spectrometry analyses. The antimicrobial evaluation revealed significant activity, particularly against fungal strains such as Candida albicans, Aspergillus flavus, and Fusarium oxysporum, with minimum inhibitory concentration (MIC) and minimum fungicidal concentration (MFC) values ranging from 5 to 20 µg/mL, and the most active compounds, 3d and 3c, showed MIC = 5 µg/mL and MFC = 10 µg/mL. Docking analysis further demonstrated favorable interactions of all derivatives with lanosterol 14-α-demethylase (CYP51), with compound 3d exhibiting the highest binding affinity (−9.6 kcal/mol). Molecular dynamics simulations confirmed the stability of the 3d-CYP51 complex (root mean square deviation < 2.5 Å over 100 ns). Absorption, Distribution, Metabolism, Excretion, and Toxicity predictions and drug-likeness assessments additionally indicated that the synthesized molecules possess acceptable pharmacokinetic properties, supporting their potential as antimicrobial agents.

This study aims to evaluate the potential effects of Omphalodes cappadocica on a breast cancer cell line for the first time. The methanol extract of the aerial parts (Ae-M) exhibited the strongest cytotoxicity against MCF-7 and MDA-MB-231 cells after 48 h of incubation, with IC₅₀ values of 14.08 ± 0.05 and 10.63 ± 0.01 µg/mL, respectively. The root methanol extract (Ro-M) exhibited significant activity in the MCF-7 and MDA-MB-231 cell lines during 48 h of incubation, with IC₅₀ values of 19.25 ± 0.66 and 16.38 ± 0.02 µg/mL, respectively. Quantitative analysis by LC–MS/MS revealed that the main constituents of Ae-M were rosmarinic, quinic, and vanillic acids. Quinic and fumaric acids were identified in Ro-M. Quinic acid had a strong affinity for the target proteins PDB 3ERT, PDB 3HNG, and PDB 3KMU, with docking scores of −9.2, −7.8, and −6.6 kcal/mol, respectively. The docking score for rosmarinic acid for the target protein PDB 3HNG was determined to be −9.7 kcal/mol. The findings suggest that O. cappadocica may serve as a source for the development of anticancer agents.

Foeniculum vulgare was investigated for the comparative phytochemical profiles and bioactivities of its aqueous extracts (decoction, E1; Soxhlet, E2) and essential oil (EO), together with in silico exploration of major constituents. Phenolics, flavonoids, and tannins were quantified spectrophotometrically, individual metabolites profiled by HPLC/UV–ESI–MS, and volatile components by GC–MS. Antioxidant capacity (DPPH, FRAP, TAC), antimicrobial activity (MIC/MBC or MFC against 29 bacteria and 8 fungi), and anticoagulant effects (prothrombin time [PT] and activated partial thromboplastin time [aPTT]) were assessed. Molecular docking targeted β-lactamases (OXA-10), thrombin, and myeloperoxidase. The decoction (E1) showed the highest phenolic (56.8 mg GAE/g) and flavonoid (22.8 mg QE/g) contents and superior radical-scavenging activity (DPPH IC₅₀ = 228.8 µg/mL). The EO was dominated by (E)-anethole (79.7%) and fenchone (7.7%). The aqueous extract is rich in phenolic acids and flavonoids (quercetin-3-glucuronide 12.13%, chlorogenic acid 10.63%), typifying a caffeoylquinic acid–glucuronidated flavonol chemotype. Antimicrobial testing showed that the aqueous extract stopped Acinetobacter baumannii from growing (MIC = 600 µg/mL) and the EO stopped Candida parapsilosis from growing (MIC = 1200 µg/mL). E1 extended the aPTT to 73.7 s compared to 34.6 s in the control group, indicating disruption of the intrinsic coagulation pathway, whereas PT exhibited minimal alteration. Docking studies revealed that quercetin-3-glucuronide demonstrates significant binding affinity to β-lactamase OXA-10 (−6.4 kcal/mol) and thrombin (−7.4 kcal/mol), thereby substantiating its proposed roles in antibacterial and anticoagulant activities. In general, F. vulgare aqueous extracts and EO have antioxidant, antimicrobial, and anticoagulant properties that work well together. Phenolic glycosides and (E)-anethole are the main ingredients that make this happen. These results bolster translational opportunities for the development of cardiovascular, antimicrobial, and nutraceutical adjuncts, while emphasising the necessity for in vivo validation, bioavailability investigations, and long-term safety evaluations.

Lasioderma serricorne is a prevalent stored-product pest that infests various grains and processed foods. The overuse of synthetic insecticides has led to insecticide resistance and environmental contamination. Plant essential oils (EOs) have emerged as a promising eco-friendly alternative. The present research extracted EOs from Citrus reticulata different parts (fruit peel, flower, branch, and leaf) and collected leaf EOs at different extraction times via hydrodistillation. Peel EO was dominated by d‑limonene (98.13%), whereas flower EO contained d‑limonene (30.56%) and 3-carene (22.23%) as major components. In leaf and branch EOs, γ‑terpinene was the primary component (56.63% and 28.09%, respectively). Peel EO exhibited the strongest contact toxicity (LD₅₀ = 8.23 mg/L air). For leaf EOs collected in segments, their contact toxicity increased with extraction time, with EO extracted during the fourth time segment (CRL-4) showing the highest activity (LD₅₀ = 8.65 mg/L air). The third time-segment leaf oil (CRL-3) demonstrated excellent repellent activity and persistence, maintaining a consistently high repellency rate of 96% after both 2 and 4 h of exposure. Overall, our study was the first to report the insecticidal and repellent effects of C. reticulata EO against L. serricorne; these findings demonstrated that C. reticulata EOs can serve as eco-friendly alternatives to synthetic insecticides.

The manuscript describes the explorations on [4+2] cycloaddition of newly in situ generated 3-(allyl/propargyl-thio)propanone as 2π-components with functionalized 1,3-diazabuta-1,3-dienes as 4π-components for the synthesis of 5-allyl/propargyl-thio methyl pyrimidinones. The synthetic methodology is simple to operate, mild, and successful with a wide range of functionalized 1,3-diazabuta-1,3-dienes in the development of functionalized pyrimidinones. The synthesis of these functionalized pyrimidinones is significant as functionalized pyrimidinones have diverse pharmacological relevance and are useful synthons for the synthesis of condensed heterocycles.

The continuous emergence of novel psychoactive substances (NPS) poses significant challenges to drug discovery, regulation, and public health. In this study, a computational chemometric approach was applied to evaluate 134 opioids belonging to the NPS class using ACD/Percepta software. Parameters that were predicted are physicochemical characteristics, ADME (Absorption, Distribution, Metabolism, and Excretion) profiles, and toxicity endpoints. Data pre-processing involved standardization, outlier detection via Grubbs’ test, and distribution assessment using the Kolmogorov–Smirnov test. Multivariate statistical analyses (MANOVA, discriminant analysis, and principal component analysis) revealed significant correlations between Lipinski and lead-likeness violations and parameters such as log P, molecular weight, solubility, protein binding, blood–brain barrier penetration, metabolic stability, P-glycoprotein interaction, and cytochrome P450 inhibition. Discriminant analysis achieved up to 100% classification accuracy for certain parameter combinations, suggesting that log P and molecular weight alone can reliably predict broader ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) profiles. These results demonstrate the utility of integrating in silico prediction platforms with chemometric methods to prioritize candidate compounds for further experimental evaluation, thereby supporting efficient lead selection within the opioid NPS class.