Chemistry & Biodiversity最新文献

Fungi are pathogens that affect humans, animals, food and plants. Many strains are resistant to currently available antifungals, which are also associated with high toxicity and can cause environmental pollution. Treatments are lengthy with low adherence rates. Given plant´s historical use in disease treatment, natural products, such as essential oils,have been studied and developed for fungal infection treatment. Therefore, the aim of this study was to conduct a systematic literature review on Origanum species commercialized in Brazil: Origanum compactum, O. minutiflorum, O. syriacum, and O. vulgare, focusing on the chemical composition of their oils and their antifungal activity. A systematic literature review was conducted following PRISMA guidelines, using the databases ScienceDirect, Scielo, PubMed, Scopus, and Web of Science. O. vulgare presented the highest number of articles, and O. compactum showed the best results in terms of MIC and against the evaluated fungal species. Candida spp., Aspergillus spp., and Penicillium spp. were the most studied fungi. Carvacrol, thymol, p-cymene, o-cymene, and γ-terpinene are key constituents linked to their antifungal effects. The findings of this review highlight the chemical diversity of the studied genera and underscore the potential of Origanum spp.essential oils as antifungal agents against a variety of fungi.

Background:  The epidermal growth factor receptor (EGFR) regulates cell survival and proliferation, making it a key therapeutic target in cancer. EGFR tyrosine kinase inhibitors (TKIs) block EGFR signaling, preventing uncontrolled cell growth. However, current EGFR-TKIs face resistance and toxicity issues, necessitating optimized pharmacophores and novel chemical entities (NCEs).

Objectives:  This study aimed to develop a 3D quantitative structure-activity relationship (QSAR) model for pharmacophore optimization and to design NCEs with improved properties. Additionally, ADMET profiling, molecular docking, and molecular dynamics simulations were performed for the NCEs.

Methods:  Using Schrödinger's Maestro v13.4, QSAR models were built with 42 thiazolyl-pyrazoline derivatives, yielding a significant model (R² = 0.7880, Q² = 0.7341). Forty NCEs with favorable drug-like properties were selected. The QikProp module assessed ADMET, while Desmond facilitated 100 ns molecular dynamics simulations.

Results:  NCE 2 emerged as the top candidate with a docking score of -8.178 kcal/mol, showing strong interaction with Leu 788 in the EGFR binding site. Molecular simulations confirmed the stability of the NCE 2-EGFR complex, with RMSD values between 2.4 and 2.8 Å.

Conclusion:  NCE 2, a novel thiazolyl-pyrazoline derivative, demonstrated significant EGFR inhibitory activity, stability, and favorable ADMET properties, making it a promising candidate for further development.

The Brazilian Caatinga green propolis (GP) is known for its significant biological activities; however, its incorporation into pharmaceutical formulations is hindered by its resinous nature and low solubility. This study investigates the analgesic and anti-inflammatory effects of both free GP and nanoencapsulated GP (GPN). The optimized oil/water nanoformulation maintained stability over a period of 28 days, exhibiting minimal alterations in particle size (approximately 200 nm) and polydispersity index. GPN demonstrated notable inhibition of nociception at a concentration of 27 mg/mL in mice during the formalin test. In the thermal stimulus test, GP exhibited significant analgesic effects at 9 and 60 mg/kg in phase I, while GPN achieved this effect at 9 mg/kg. In phase II, GP at 90 mg/kg showed analgesic effects in response to thermal stimuli. GPN also reduced edema from the third hour onward at 9 mg/kg, matching the effects of higher GP concentrations (90 mg/kg). These findings underscore the enhanced efficacy of GPN. Although this preliminary formulation requires further optimization, it demonstrated promising biological activity in the evaluated assays.

Cannabaceae, Moraceae, Ulmaceae and Urticaceae are members of the urticalean rosids clade (Rosales). Their infrafamilial and infrageneric relationships remain poorly understood. The aim of this study was to assess chemical similarities and differences between families of the urticalean rosids clade based on aromatic phenolic compounds. Analysis of the structural variability of these compounds may help to understand the taxonomic relationships of the clade. Data on the occurrence and type of aromatic phenolic compounds were obtained from the Scifinder database. Parameters of phenolic protection, oxidation, and skeletal specialisation were calculated. Multivariate statistical analyses were performed. Flavones and flavonols were found to be chemosystematic markers of the clade. Moraceae showed aromatic phenolic compounds with more specialised skeletons, while Cannabaceae, Ulmaceae and Urticaceae showed regular skeletons. Phenolic protection mechanisms are more specialised in Moraceae (O-prenylation and O-methylation), while O-glycosylation predominated in the other families. Distinct evolutionary trends in structural types and oxidation patterns distinguish Moraceae, suggesting metabolic differences within the clade.

Eleutherococcus senticosus essential oil (ESEO) has the function of clearing heat and detoxifying, delaying aging. The ESEO yield obtained by traditional extraction methods is low because essential oils are encased in plant cell structures and are difficult to extract. In this work, we adopted the method of glucose oxidase promoting cellulase-assisted hydrodistillation, and utilized the interaction of glucose oxidase and cellulase to promote the full destruction of cellulose in plant cells, resulting in a large amount of internal essential oil flowing out and improving the yield of ESEO. By optimizing the main factors of enzymatic hydrolysis, the optimal extraction conditions for ESEO were determined through Box-Behnken design experiments. The ratio of glucose oxidase to cellulase is 1:20, the concentration of the enzyme is 1.02%, the temperature of enzymatic hydrolysis is 40.0°C, and the pH value of enzymatic hydrolysis is 3.44. The optimal yield was 0.140%. The yield of essential oil extracted from E. senticosus was increased by 49.9% compared to a single cellulase-assisted extraction method. The extraction process used in this work is milder, more environmentally friendly, and more efficient, which has important reference value for the industrial extraction and utilization of medicinal plants.

Overweight and obesity are risk factors that increase the white adipose tissue (WAT) that promotes the release of adipokines (adiponectin, leptin, and resistin). The increase of the resistin levels contributes to different cellular processes; regulation in the metabolism, inflammation process, and particularly in messengers in some cancer types. Resistin promotes cell proliferation and migration. Therefore, resistin is proposed as a multipotential therapeutic target to treat different diseases, and in this study, we focus on the regulation of resistin and its effect on prostate cancer. This study proposes compounds selective to resistin, these were selected and evaluated by molecular docking and in vitro assays, to develop a new drug against the resistin´s functions related to interaction with their potential receptors (Δ-DCN, TLR4, and CAP-1). These molecules with pharmacological characteristics are capable of interacting in the regions of resistin to hinder/block the interaction between resistin and their possible receptors (Δ-DCN, TLR4, and CAP-1). We determined two compounds that showed to be selective against resistin by in vitro assays. In this way, this study proposes compounds that were developed to be selective against resistin, and it could decrease the effect known of resistin by their receptors related to the proliferation of cancer.

This study presents the development of two simple, sensitive, and selective microextraction and preconcentration procedures for determining nicotinamide (NAM) in pharmaceutical formulations and blood samples. The methods utilize the König reaction, where cyanogen chloride, formed by reacting potassium thiocyanate with sodium hypochlorite in acidic medium, interacts with NAM and couples with buffered barbituric acid at pH 3.5 to form a pink polymethine dye. This dye is extracted into an isobutanol layer using tetrabutylammonium bromide and exhibits maximum absorption at 560 nm for spectrophotometric quantification. In the smartphone paper-based (SPB) method, the dye is applied to a paper strip, captured by a smartphone, and analyzed for red, green, and blue components. Both methods were thoroughly evaluated for key parameters, demonstrating adherence to Beer's law over a NAM concentration range of 1.0-7.8 µg mL‒1, with limits of detection (LOD) of 0.76 µg mL‒1 for the spectrophotometric method and 0.91 µg mL‒1 for the SPB method. Our smartphone paper-based combines paper-based analysis, smartphone detection, and microextraction for the first time, offering a cost-effective, portable, and sensitive solution for NAM assay in plasma. A comparison with the established HPLC method, using statistical tests, showed no significant differences, confirming the reliability of these novel methods.

Tulbaghia violacea is an established medicinal plant that is indigenous to Southern Africa. All its plant parts have been profiled for their phytochemical constituents and medicinal potentials except for the seeds and fruits. Thus, this study assessed the seeds (air-dried) and fruits (freeze-dried), extracted with six solvents, for their bioactive compounds, antioxidant capacities and antibacterial activities. All the 10 tested phytochemicals were detected across the six solvents, with more phytochemicals detected in the fruits. The fruit aqueous extract gave the highest yield (37.4%) while the hexanoic fruit extract had the lowest extraction yield (3.27%). The fruit had higher phenolic content across the solvents except in methanol. Conversely, except in hexanoic extracts, the seed had higher total proanthocyanidin contents across the solvents. In addition, the fruit had a higher total antioxidant capacity than the seeds, similar to the observation in the 1.1-diphenyl-2-picrylhydrazyl (DPPH) assay. T. violacea fruit and seeds showed antibacterial activity against Escherichia coli, Staphylococcus aureus and Enterococcus faecalis, but this activity was dose-dependent. However, neither the fruit nor the seed extract had any antibacterial effect on Klebsiella pneumoniae. This study showed that T. violacea fruits and seeds may be additional resources with medicinal benefits for human use.

Magnolia braianensis (Gagnep.) Figlar is an endemic species native to Vietnam. To date, its essential oil's chemical composition and biological activity have not been studied. This study aimed to investigate the chemical composition and biological activities of the leaf essential oil from M. braianensis. The chemical composition was analyzed using GC/MS, while antimicrobial activity was evaluated through a microdilution broth assay. Additionally, the ABTS+ and DPPH scavenging assays were conducted to assess the essential oil's antioxidant potential. The results show that twenty-four compounds were identified in the essential oil, with oxygenated sesquiterpenes being dominant at 53.6%. The major compounds were α-selinene (17.9%), flourensadiol (13.7%), germacrene D (10.0%), globulol (9.7%), β-elemene (8.4%), carotol (5.7%), and pogostol (5.7%). The essential oil inhibited only B. subtilis and S. aureus (IC50: 61.28 ± 2.7 μg/mL and 169.5 ± 7.98 μg/mL, respectively), showing minimal effect on other strains. The essential oil demonstrated significant DPPH radical scavenging activity, with an SC50 value of 98.81 µg/mL. However, it exhibited poor antioxidant activity in the ABTS assay, as indicated by an SC50 value exceeding 100 µg/mL. For the first time, this report explores the chemical composition, antimicrobial, and antioxidant potential of essential oils extracted from M. braianensis leaves.

In this study, the effects of iron oxide nanoparticles functionalized with glucose and conjugated with Ellagic acid (EA) on gastric cancer cells were evaluated. (Fourier Transform Infrared Spectroscopy) FT-IR, (X-ray diffraction) XRD, (Energy-dispersive X-ray spectroscopy) EDS, (Field emission scanning electron microscopy) FE-SEM, (Transmission electron microscopy) TEM, (Thermogravimetric analysis) TGA, (Dynamic light scattering) DLS and zeta potential analyses were used for physical and chemical characterizations. The percentage of cell viability was determined by MTT assay, and cell apoptosis level and cell cycle analysis were assayed using flow cytometry. Also, the expression level of the caspase-8 gene was evaluated using real-time PCR. The results showed that the IC50 of Fe3O4@Glu-EA nanoparticles for the human gastric adenocarcinoma cell line (AGS) and human dermal fibroblasts cell line (HDF) was 109 and 211µg/mL. Based on the flow cytometry results, the synthesized nanoparticles increased cell cycle inhibition at the G0/G1 phase and caused a significant increase in early and late apoptosis in cancer cells. Alterations in nuclear morphology such as chromatin condensation and fragmentation in favor of apoptosis were evident in cancer cells treated with the nanoparticles, and the expression of the caspase-8 (CASP8) gene in these cells was elevated by 4.91 folds.