Chemistry & Biodiversity最新文献

Front Cover. Biofouling is a global and social issue in marine industries. The antifouling activity and toxicity of xylemin and its related compounds were evaluated, and xylemin and its Boc-protected analog were found to be antifouling-active and nontoxic. These findings suggest the importance of further exploring xylemin-based organic compounds for sustainable solution to biofouling in marine environments. The cover picture shows the utility of xylemin as the antifouling agent in marine paints. More details can be found in article number e202403213 by Hiroyoshi Takamura and co-workers.

Cover Feature. Shikonin, a naphthoquinone bioactive compound derived from Lithospermum erythrorhizon, has demonstrated significant pharmacological properties. Its derivative, M12, exhibits potent antitumor effects in colorectal cancer (CRC). The induction of apoptosis by M12 in CRC cells is mediated through the activation of the ROS-dependent mitochondrial pathway, coupled with the suppression of the PI3K/AKT signaling cascade. These findings highlight the potential of M12 as a promising therapeutic candidate for the treatment of CRC. More details can be found in article number e202403291 by Yonghua Yang, Guohua Xu, and co-workers.

Due to the scarcity of chemical data related to some Ficus species, forty-three ethanolic extracts were obtained from various parts of twelve Ficus species encompassing understudied ones. Thus, these were analyzed by HPLC-DAD and HPLC-ELSD to explore their phytochemical profiles. Overall, most of the extracts contain predominantly compounds lacking chromophore visible only in HPLC-ELSD chromatograms. However, HPLC-DAD analyses revealed furanocoumarins psoralen and bergapten to be dominant in extracts of all parts of F. carica and F. pumila, together with the extract of the leaves of F. cyathistipula. Some extracts (e.g., those from F. microcarpa and F. lyrata) displayed only peaks corresponding to chlorogenic acid and its derivatives. Remarkably, the extract of the roots of F. cyathistipula is rich in prenylated isoflavones. This study brings an overview of dominant compounds present in selected Ficus species and points out huge differences in their phytochemical profiles.

In this study, an inductively coupled plasma-atomic emission spectroscopy (ICP-AES) method was developed to determine the Al in rats' tissue (liver, kidneys, and testicles). The Mg II (280.270 nm)/Mg I (285.213 nm) ratio was used to achieve plasma robustness. The method was validated by detection and quantification limit, accuracy, precision, linearity and recovery. For the chosen analytical line of 308.215 nm, the correlation coefficient was 0.99998 in the checked interval. The limits of detection (0.067 μg/g) and quantification (0.225 μg/g), as a measure of the sensitivity of the method, were calculated. A total of 36 rats were treated with varying doses of AlCl3 for eight weeks, after which their tissues were analysed. The results obtained showed that the Al accumulation decreased in the order liver > kidneys > testicles. Also, liver and testicle samples treated with verapamil show lower aluminium accumulation than samples treated with the same aluminium concentration without verapamil. The recoveries in spiked samples were between 91.8-108.4%. Multivariate methods were used to differentiate samples based on aluminium contents. The results of the research show the protective effect of verapamil in chronic aluminum exposure and could be important in further medicinal (therapeutic) studies.

This study aims to design novel inhibitors against influenza A virus by integrating 3D-QSAR modeling, molecular docking, and molecular dynamics simulations. The dataset, consisting of 38 compounds, was divided into training and test sets using hierarchical clustering. The most active compound was used as a reference for molecular alignment. CoMFA, CoMFA-Focus, and CoMSIA models were developed and validated using the partial least squares method. Among them, the CoMSIA model, incorporating steric, hydrophobic, and hydrogen bond donor descriptors, demonstrated the highest predictive performance (q2LOO = 0.681, r2training = 0.847). Contour maps identified key regions for structural modifications to enhance inhibitory activity. Molecular docking confirmed these findings by highlighting crucial ligand-receptor interactions. Further validation through MD simulations revealed stable ligand binding with hemagglutinin, supported by RMSD and RMSF analyses. The radius of gyration analysis indicated a compact ligand conformation, reinforcing its stability and strong binding affinity. Additionally, binding free energy calculations suggested favorable ligand-receptor interactions. Based on these insights, nine novel compounds were designed, showing promising potential for experimental validation and further development as anti-influenza A agents.

A series of thiazole-piperazine sulfonamide hybrids (8a-k) were synthesized, characterized and subsequently tested on Alzheimer's disease (AD) targets, including acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and the ABTS radical, to assess their effectiveness. Three of the target analogues 8c, 8e and 8g exhibited augmented inhibition on AChE with IC50 values of 2.52±0.92, 2.99±0.01 and 2.14±0.02 µM, respectively. These analogues also showed strong inhibition selectivity against AChE over BChE. Furthermore, the congeners 8d, 8f, 8h and 8i had remarkable ABTS radical scavenging properties as their IC50 values were in the range of 0.05±0.07 to 0.99±0.12 µM. A study of the kinetics of inhibition of AChE for active analogue 8g revealed a mixed type of inhibition. From the molecular docking experiments, it was clear that the compounds 8c, 8e and 8g were placed optimally within the active site of AChE. Molecular dynamics (MD) simulations of these docked complexes indicated that the root mean square deviation (RMSD) of the complexes stabilized below 4 Å.  Furthermore, in silico ADMET prediction studies revealed that the targeted analogs satisfied all the characteristics of CNS acting drugs. Finally, these active compounds are determined to be non-toxic and highly neuroprotective against H2O2-induced cell death in SK-N-SH cell lines.

Carbonization of Manchurian nut shells (MNS) in argon medium at 400-700°C was studied by electron paramagnetic resonance (EPR) and thermal analysis. Thermal treatment of MNS leads to the formation of radicals stabilized in the solid matrix, the concentration of which decreases with an increase in temperature from 400 to 700°C. Simultaneous increase in EPR signals intensity of paramagnetic species in the structure of carbon materials is observed. Activation of carbonized MNS with CO2 leads to the formation of microporous adsorbent. The texture of adsorbent depends on the concentration of radicals in the carbonization products: radical concentration of 4.2-4.7×1020 spin/g leads to the formation of material with specific surface area (SBET) of ​​760-800 m2/g, total pore volume (Vads) of 0.32-0.34 cm3/g and micropore volume (Vmicro) of 0.26-0.27 cm3/g; a decrease in radicals concentration to 0-4×1018 spin/g also reduces SBET to 670-700 m2/g, Vads to 0.28 cm3/g and Vmicro to 0.24 cm3/g.

This study explored the chemical composition and synergistic interactions of essential oils (EOs) from Boenninghausenia albiflora collected from four locations (Boenninghausenia albiflora Harinagar EOs, BAHEO; Boenninghausenia albiflora Bhowali EOs, BABEO; Boenninghausenia albiflora Dunagiri EOs, BADEO and Boenninghausenia albiflora Munsyari EOs, BAMEO) in Uttarakhand, India which focus on their pesticidal properties. To assess synergistic effects in pesticidal activities, EOs were combined in binary, ternary and quaternary mixtures at equivalent ratios. The major compounds present in the EOs were identified. Myrcene emerged as the most abundant component with 39.3%, in BABEO followed by 28.8% in BAMEO, 25.0% in BAHEO, and 23.0% in BADEO. β-pinene was identified in BAHEO with significant amount (11.3%). The nematicidal and antifeedant activities of EOs and their combinations were evaluated. BAHEO, BABEO, BADEO and BAMEO (1:1:1:1) synergistically catalysed the highest egg hatching inhibition and juvenile mortality against Meloidogyne incognita. Similarly, antifeedant activity against Spodoptera litura was strongest in BAHEO, BABEO, BADEO and BAMEO (1:1:1:1). The novelty of this research lies in its pioneering exploration of the pesticidal properties of essential oils derived from Boenninghausenia albiflora. By evaluating the pesticidal activity of these selected Rutaceae herb, this study aims to fill a significant gap in the current scientific knowledge.

Abstract  The genus Scabiosa (Caprifoliaceae) includes approximately 68 species, predominantly distributed in Europe, Asia, and Africa. It is a valuable resource for food, landscaping, and traditional natural medicines, often used to treat conditions such as liver heat, lung heat, respiratory infections, wound healing, and other diseases. To date, 256 compounds have been identified from this genus, including flavonoids, phenylpropanes, terpenoids, alkaloids, phytosterols, fatty acids, phenolic acids, and others. Crude extracts and isolated compounds from various Scabiosa species have demonstrated hepatoprotective, anti-inflammatory, antimicrobial, antiviral, antioxidant, antitumor, antihyperglycemic, renal protective, and immune-enhancing activities, as validated by in vitro or in vivo studies. This review summarizes the latest knowledge on Scabiosa, including its ethnobotany, traditional uses, phytochemical composition, and pharmacological properties. It highlights the limitations of current studies, evaluates the implications of research, and discusses the potential for further exploration of its medicinal value.

Here we explain the energy mechanism behind the Warburg effect of aerobic glycolysis, which has been unsolved for a hundred years. We found that fungal cells that can engage in extracellular Fenton reactions share central carbon metabolism with cancer cells that can produce the Warburg effect. Fungal cells also undergo aerobic glycolysis, significantly reducing intracellular ATP levels and allocating large amounts of oxygen for the extracellular Fenton reactions. The use of aerobic glycolysis for the extracellular Fenton reaction can be a common phenomenon in nature, as glycolysis is a metabolic pathway that occurs in every cell. The development of extracellular Fenton reaction can be divided into rapid and slow formation. Rapid extracellular Fenton reactions occur predominantly in organisms that contain the key biosynthetic genes for secondary metabolite biosynthesis, while endotherms have limited capacity for slow extracellular reactions due to lack of these critical genes. Endogenous aromatic metabolites can initiate strong extracellular Fenton reactions and siderophores can sequester and recycle iron and protect the host from extracellular Fenton reactions. Most exogenous aromatics can induce an extracellular Fenton reaction reflux, thereby inhibiting cancer cells and pathogenetic microorganisms that exhibit stronger extracellular Fenton reactions than normal cells and non-pathogenetic microorganisms.