Search Results (819)

Background/Objectives: Hydroxyapatite (HAp)-based implants and HAp–titanium (HApTi) composites are widely used in orthopedic and dental applications, but their long-term success is limited by peri-implant bone loss. Local delivery of osteoactive molecules from implant surfaces may enhance osseointegration and reduce periprosthetic osteolysis. This study combined in silico modeling and experimental assays to compare calcium fructoborate (CaFb), sodium alendronate, and calcium alendronate as functionalization agents for HAp and HApTi implants. Methods: Molecular docking (AutoDock 4.2.6) and 100 ns molecular dynamics (MD) simulations (AMBER14 force field, SPC water model) were performed to characterize ligand–substrate interactions and to calculate binding free energies (ΔG_binding) and root mean square deviation (RMSD) values for ligand–HAp/HApTi complexes. HAp and HApTi discs obtained by powder metallurgy were subsequently functionalized by surface adsorption with CaFb or alendronate salts. The amount of adsorbed ligand was determined gravimetrically, and in vitro release profiles were quantified by HPTLC–MS for CaFb and by HPLC after FMOC derivatization for alendronates. Results: CaFb–HAp and CaFb–HApTi complexes showed the lowest binding free energies (−1.31 and −1.63 kcal/mol, respectively), indicating spontaneous and stable interactions. For HAp-based complexes, the mean ligand RMSD values over 100 ns were 0.27 ± 0.17 nm for sodium alendronate, 0.72 ± 0.28 nm for calcium alendronate (range 0.35–1.10 nm), and 0.21 ± 0.19 nm for CaFb (range 0.15–0.40 nm). For HApTi-based complexes, the corresponding RMSD values were 0.30 ± 0.15 nm for sodium alendronate, 0.72 ± 0.38 nm for calcium alendronate and 0.26 ± 0.14 nm for CaFb. These distributions indicate that CaFb and sodium alendronate maintain relatively stable binding poses, whereas calcium alendronate shows larger conformational fluctuations, consistent with its less favorable binding energies. Experimentally, CaFb exhibited the greatest chemisorbed amount and percentage on both HAp and HApTi, followed by sodium and calcium alendronate. HApTi supported higher loadings than HAp for all ligands. Release studies demonstrated a pronounced burst and rapid plateau for both alendronate salts, whereas CaFb displayed a slower initial release followed by a prolonged, quasi-linear liberation over 14 days. Conclusions: The convergence between in silico and adsorption–release data highlights CaFb as the most promising candidate among the tested ligands for long-term functionalization of HAp and HApTi surfaces. Its stronger and more stable binding, higher loading capacity and more sustained release profile suggest that CaFb-coated HApTi implants may provide a favorable basis for future in vitro and in vivo studies aimed at improving osseointegration and mitigating periprosthetic osteolysis, although direct evidence for osteolysis prevention was not obtained in the present work. Full article

Ptelea trifoliata L. is a perennial plant of the Rutaceae family and contains secondary metabolites with potential biological relevance. Due to limited information on its activity, the objective of this study was to evaluate the biological properties of its flower extracts and to determine their phytochemical composition. Flowers were dried and subjected to ultrasound-assisted extraction using methanol, 60% methanol and water. LC–MS/MS was used for qualitative profiling, HPLC for quantitative determination, and spectrophotometry for measuring total phenolic and flavonoid content. The antioxidative capacity of the extracts was determined using DPPH, CUPRAC, FRAP, and iron chelation assays. Enzymatic inhibition analyses were performed for hyaluronidase, indicative of anti-inflammatory properties, and tyrosinase, associated with pigmentation mechanisms. The wound-healing capacity was evaluated in vitro using a scratch assay. Our research revealed the highest levels of polyphenols in the 60% methanol extract and of flavonoids in the methanol extract. The occurrence of chlorogenic acid, rutin, hyperoside, and astragalin was also demonstrated. Both methanol and 60% methanol extracts demonstrated antioxidant effects. The methanol extract showed the greatest hyaluronidase inhibition, while the 60% methanol extract was the most effective in suppressing tyrosinase activity and promoting wound closure. Principal component analysis showed that the contents of polyphenols or flavonoids were associated with enzyme-inhibitory or antioxidant activities. Moreover, the 60% methanol and water extracts exhibited notable wound healing properties. These results highlight the antioxidant, enzyme-modulating and regenerative potential of P. trifoliata flower extracts, suggesting their possible use in biomedical and dermatological applications. Full article

Oolong tea presents notable variations in taste profile and aroma characteristics under different cultivation conditions, particularly across altitudes. However, systematic investigations into the altitude-induced differences in key taste compounds and aroma composition remain limited. In this study, we examined six oolong tea cultivars, comparing their taste-related chemical constituents and aroma profiles under high- and low-altitude cultivation. Sensory evaluation, high-performance liquid chromatography (HPLC) and headspace solid-phase microextraction-gas chromatography-mass spectrometry (HS-SPME-GC-MS) were employed to characterize these differences. Sensory evaluation revealed that high-altitude oolong teas exhibited enhanced umami, sweetness, and floral intensity. In most cultivars, the levels of free amino acids, polyphenols, and soluble sugar were relatively higher under high-altitude conditions. HS-SPME-GC-MS identified 55 common volatile organic compounds (VOCs), with terpenes and esters comprising the largest number of compounds. Identification by partial least squares discriminant analysis (PLS-DA) combined with relative odor activity value (rOAV) screening yielded 22 candidate differential volatile organic compounds. Floral monoterpenes, including linalool, linalool oxide II and geraniol, were consistently higher in high-altitude teas, whereas most other volatiles varied primarily with cultivar rather than altitude. These chemical patterns are consistent with the sensory finding of stronger floral intensity in high-altitude samples. This study provides theoretical insights for cultivar selection and quality improvement of oolong tea grown in high-altitude regions. Full article

Intense training loads alter the skin microbiome and defence mechanisms in athletes, yet adaptation profiles remain insufficiently characterised. This study evaluated the relationships between skin bacterial microbiome structure, antimicrobial activity, dermcidin levels, and acne severity in male professional hockey players compared with amateur athletes and non-athletes. One hundred men (18–57 years) were examined and allocated to six subgroups by exercise intensity and acne status. Microbiota composition was assessed by culture-based methods and MALDI-TOF identification, antimicrobial activity measured spectrophotometrically, dermcidin quantified by ELISA, and sweat proteome characterised by HPLC-MS. Staphylococcus epidermidis and Micrococcus luteus predominated in all groups. Exercise intensity, rather than acne, was the main determinant of total bacterial colonisation, which increased approximately tenfold from non-athletes to professional hockey players. In non-athletes, higher antimicrobial activity correlated with greater acne severity, whereas in professionals this relationship was absent and dermcidin levels showed an inverse association with acne severity. Proteomic analysis identified 17 polypeptides; dermcidin and prolactin-inducible protein were dominant in all groups, and calprotectin (S100-A8/A9) was detected exclusively in healthy professionals. Full article

Marrubium vulgare L. is a medicinal plant widely used in traditional medicine, with emerging evidence of anticancer potential. This study investigated its bioactive compounds as inhibitors of Heat Shock Protein 90 alpha (Hsp90α), a molecular chaperone essential for oncogenic protein stability. Organic and aqueous extracts were profiled using high-performance liquid chromatography–mass spectrometry (HPLC–MS), revealing a diverse phytochemical composition. Identified compounds were screened against the full-length crystal structure of Hsp90α using a structure-based computational workflow that included extra-precision and domain-specific molecular docking, molecular dynamics (MD) simulations, and MM/GBSA binding free energy calculations. Pharmacokinetic and toxicity profiles were evaluated through ADMET predictions. This study elucidated the chemical composition of the plant and identified two hit compounds: Forsythoside B bound preferentially to the middle domain, potentially interfering with client protein interactions, and chlorogenic acid targeted the C-terminal domain, which regulates dimerization and allosteric activity. Both ligands displayed stable protein–ligand interactions during MD and favorable ADMET properties. These findings provide the first integrated chemical and computational prediction framework, suggesting that some M. vulgare metabolites may interact with Hsp90, highlighting its potential as a source of novel anticancer scaffolds and laying the groundwork for experimental validation and drug development. Full article

Stone relics exposed to outdoor environments frequently experience surface deterioration, with red stains being a common and persistent issue. The stains often observed on marble and limestone surfaces arise from complex interactions involving chemical reaction, pollutant deposition, and microbiological process. Although microbial colonization has been associated with biodeterioration, the specific mechanisms remain poorly understood. This study focuses on the red stains found on the Danbi marble carvings at Beijing Confucian Temple and the Imperial College. Combining microbial cultivation, molecular identification (ITS sequencing), SEM-EDS (Scanning Electron Microscopy), Raman spectroscopy, and HPLC-MS (high-performance liquid chromatography with mass spectrometry), we identified the pigment-producing fungus Lizonia empirigonia as the dominant agent, with no evidence of inorganic contributors such as iron/lead oxides. Metabolite profiling revealed flavonoids and polyketides as key coloring material, while controlled infection experiments demonstrated the fungus’s reliance on exogenous organic matter rather than direct stone degradation. Our findings highlight microbial activity as a primary driver of red stains in marble relics and underscore the importance of organic contaminant control in conservation. Full article

This study aimed to investigate the behavior and fermentation performance of Lactobacillus in peach purees and juice prepared using different pretreatments, and characterized the nutrition and flavor profiles of various fermented peach samples by using HPLC, HS-SPME-GC/MS and sensory evaluation. The findings showed that fermented peach products made from different raw material methods displayed distinct nutritional and sensory properties. The fermented CWP (crushing into puree with peel) had the highest total phenol content (145.20 μg/mL) and antioxidant activity (96.19 μg VC/mL), and fermented COP (crushing into puree without peel) was rich in carotenoids (1575.33 μg/100 mL), with β-carotene (1134.89 μg/100 mL) being the characteristic bioactive compound in this group. Moreover, fermented CWP and COP purees were also notable for their elevated aroma compounds, with total volatile organic compounds increasing 2.35 and 3.29 times after fermentation, respectively. However, fermented SWP juice (squeezing juice with peel) was primarily distinguished by polyphenol biotransformation, and had a similar polyphenol composition to the CWP group. These findings evidenced the advantages and characteristics of different peach matrices as raw materials for plant-based fermentation beverages, and offer strategies for developing functional probiotic fermented drinks. Full article

Perilla frutescens Britton var. acuta Kudo leaves are widely consumed in East Asia due to their culinary and medicinal properties, which are largely attributed to their high levels of bioactive metabolites such as rosmarinic acid. In this study, we investigated the variation in rosmarinic acid content and overall metabolite profile of P. frutescens leaves collected from six different provinces in Republic of Korea. Quantitative analysis of the rosmarinic acid content was performed using HPLC, revealing significant regional differences, with the highest concentration observed in the leaves collected in Gyeongsangbuk-do and the lowest concentration in those from Jeollanam-do. HRESIMS and ¹H-NMR spectrometry were used to determine the chemical structure of the isolated rosmarinic acid. LC-Q-TOF/MS analysis identified ten major metabolites, including phenolic acids, flavonoids, and triterpenoids. Multivariate statistics (OPLS-DA) revealed distinct clustering of populations, indicating a strong relationship between metabolites and environmental parameters. The distribution of the metabolite fingerprints and rosmarinic acid contents in P. frutescens leaves were also found to differ according to the cultivation region, suggesting that secondary metabolite expression is influenced by environmental and geographic factors. This work shows that metabolome profiles can be used in quality control and the development of high-quality products derived from P. frutescens. Full article

Background: Artichoke, a medicinal plant with various therapeutic uses, is widely cultivated in many of the world’s geographical areas. The aim of this study was to establish the antimicrobial profile by means of comparative evaluation of the phytochemical constituents, antioxidant, anti-lipid peroxidation, and antimicrobial activities of the basal and cauline leaves, as well as the following by-products: stems, bracts, and inflorescences, from Cynara scolymus L. cultivated in the Republic of Moldova. Methods: Qualitative and quantitative characterization of the main phenolic compounds from ethanolic extracts was carried out by the HPLC-UV-MS method. The in vitro antioxidant activity was evaluated using DPPH˙, ABTS˙⁺, FRAP, and NO˙ scavenging methods. The lipid-lowering effect was established with a malonic dialdehyde complex and thiobarbituric acid. Antimicrobial properties were screened using the diffusion method. Results: The HPLC UV-MS analysis highlighted that the green aerial parts of C. scolymus are characterized by the presence of five phenolic acids (kaempferol, gentisic, chlorogenic, p-coumaric, ferulic, and caffeic) and four flavonoid heterosides and aglycones (isoquercitrin, quercitrin, luteolin, and apigenin). Correlation between total polyphenolic content and antioxidant activity was found to be statistically significant (p < 0.01). The extracts of C. scolymus’s aerial parts exhibited significant antibacterial and antifungal activities (p < 0.05) against all tested microorganisms, while no inhibitory effect for inflorescences was observed. Conclusions: Artichoke leaves and by-products may be considered important and promising sources of bioactive compounds for herbal medicinal products, functional foods, and nutraceuticals, due to their antimicrobial properties. This study makes an original contribution to the specialized literature by the detailed characterization of the antimicrobial profile of the extracts obtained from artichoke cultivated in the Republic of Moldova, a species introduced for the first time on the territory of this country. The obtained results highlight the medicinal potential and economic value of the Moldovan artichoke, with particular emphasis on its by-products: stems, bracts, and inflorescences, which less explored so far, as sources of bioactive compounds. Our analyses indicate that the leaves and by-products of the plant represent promising resources for the development of phytopharmaceutical preparations, functional foods, and nutraceuticals, offering new directions for the integral and sustainable valorization of this species acclimatized in Moldova. Full article

Propolis is an apicultural product known for its antioxidant, antimicrobial and anti-inflammatory properties. However, its composition varies with botanical sources, geography, season and bee species, complicating quality control and creating opportunities for adulteration, such as the addition of poplar bud extracts or non-propolis resins. This review synthesizes the latest primary studies and reviews addressing chemical markers identified through analytical platforms, such as TLC, HPTLC, HPLC, LC-MS, GC-MS, NMR, FTIR and ICP, often integrated with chemometrics and machine learning for authentication and standardization. Marker panels are linked to regional chemotypes, including poplar-type, Brazilian green, red and brown, Cuban variants, and stingless bee propolis. Fraud detection strategies using marker-based screening and spectral pattern recognition are also summarized. Multi-marker and chemometric approaches consistently differentiate botanical types, origins and commercial extracts. Common marker families include flavonoids (pinocembrin, chrysin, galangin), phenolic esters (CAPE, benzyl/allyl caffeates), prenylated cinnamates like artepillin C, lignans, and volatile terpenoids or benzenoids. Rapid screening by ATR-FTIR and NMR is often complemented with LC-MS for confirmatory quantitation. Propolis quality control is moving toward harmonized workflows combining FTIR/NMR/HPTLC screening with LC-MS verification and optional elemental or volatile profiling, paving the way for shared marker sets and international standards similar to those for honey. Full article

Wheat is a major staple crop in Xinjiang, China; however, comprehensive data on Fusarium mycotoxin contamination in wheat from this region remain limited. Despite recent observations of Fusarium head blight (FHB), few studies have characterized the mycotoxin profiles in wheat from Xinjiang, especially regarding emerging mycotoxins. This study aimed to systematically investigate the occurrence of both conventional and emerging mycotoxins in freshly harvested wheat from Xinjiang, to evaluate the effects of sampling year and geographical region on mycotoxin contamination levels, and to identify the Fusarium species responsible for mycotoxin production. A total of 151 freshly harvested wheat samples were collected from Southern and Northern Xinjiang in 2023 and 2024. Mycotoxins were quantified using high-performance liquid chromatography–tandem mass spectrometry (HPLC-MS/MS). Fusarium isolates were obtained and identified through the translation elongation factor 1-alpha (TEF-1α) gene sequencing. Genotyping was assessed by genotype-specific multiplex PCR, and mycotoxigenic potential was detected by rice culture assays. A high incidence (72.9%) of co-contamination with multiple mycotoxins was observed. Conventional mycotoxins such as deoxynivalenol (DON) and zearalenone (ZEN) were detected in 31.1% and 41.1% of samples. Notably, emerging mycotoxins, including enniatins (ENNs) and beauvericin (BEA), were present at significantly higher concentrations than those reported in some regions of China. Significant spatiotemporal variation was observed, with markedly higher contamination levels of emerging mycotoxins in 2024, particularly in Northern Xinjiang, where the symptoms of FHB epidemic occurred due to the humid climate and maize–wheat rotation system. Fusarium graminearum was identified as the primary producer of conventional mycotoxins, while F. acuminatum and F. avenaceum were mainly associated with emerging mycotoxins except BEA. This study provides the first comprehensive dataset on the co-occurrence of conventional and emerging Fusarium mycotoxins in wheat from Xinjiang and highlights significant spatiotemporal variations influenced by environmental factors. These findings underscore the necessity for continuous, region-specific monitoring and effective risk management strategies to address the evolving mycotoxin threat in Xinjiang’s wheat. Future research should focus on characterizing the populations of Fusarium toxin-producing fungi and the long-term impacts of mycotoxin exposure on food safety. Full article

Ganoderma lucidum has long been recognized for its medicinal properties, particularly due to its antioxidant, anti-inflammatory, and pro-apoptotic components such as polysaccharides and triterpenoids. This study aimed to evaluate the cytotoxic and molecular effects of ethanol and methanol extracts of G. lucidum as well as doxorubicin on MCF-7 breast cancer cells. The cytotoxicity was assessed via MTT assay. The methanol extract showed stronger cytotoxicity (IC₅₀: 62.37 µg/mL) than the ethanol extract, while doxorubicin exhibited an IC₅₀ value of 0.66 mM. Phenolic profiling by HPLC revealed high levels of vanillic acid, gallic acid and (−)-epicatechin in the methanol extract, while volatile compounds such as hexanal and acetic acid were identified by GC-MS. Flow cytometric analysis demonstrated G0/G1 phase cell cycle arrest and an increase in early and late apoptotic populations. Gene expression studies using RT-qPCR showed significant downregulation of ACAT1, ADCY3, and NME2, key regulators of energy metabolism and epigenetic modification. On the other hand, doxorubicin treatment upregulated ACAT1 and ADCY3, while a slight downregulation was observed in NME2. These molecular changes suggest that G. lucidum induces apoptosis and impairs cancer cell proliferation through metabolic disruption and gene modulation. Full article

The profiles of free, ester-bound, and glycoside-bound phenolic compounds in okra pods (OP) subjected to high-humidity hot-air impingement blanching (HHAIB) for up to 120 s were analyzed using a micro-HPLC-QTRAP/MS/MS method. Fourteen phenolic acids and ten flavonoids were identified in both unprocessed and HHAIB-treated samples. Phenolic acids and flavonoids were mainly present in free and ester-bound forms. HHAIB treatment up to 60 s resulted in a progressive decrease in the contents of free, ester-bound, and glycoside-bound phenolic acids. In contrast, the content of free flavonoids initially increased after 5 s of HHAIB, followed by a gradual decrease in conjugated forms with prolonged treatment. The results indicate that blanching for 90 s ensured the highest partial recovery of free and conjugated phenolic acids after initial loss as compared to the non-treated material. These findings demonstrate that HHAIB treatment can effectively modulate the phenolic composition of okra pods and help identify optimal processing conditions for maximizing the retention of bioactive compounds. Full article

The medicinal plant Malva neglecta Wallr. is known for its high concentration of beneficial bioactive compounds. This study investigated extracts prepared from the plant’s flowers, leaves, and roots. Different green solvents were used: 70% ethanol, and for the first time in relation to this plant species, natural deep eutectic solvents (NADES)—one based on choline chloride and citric acid (NADES1) and another using choline chloride and glycerol (NADES2). Key bioactive compounds were identified and quantified using spectrophotometric assays and HPLC-PDA-MS profiling to determine their role in the plant’s antioxidant activity. The analysis revealed that M. neglecta contains a wide range of flavonoid glycosides and phenolic acids, with the flowers and leaves exhibiting the highest diversity and concentrations of these compounds with a predominance of quercetin and kaempferol glycosides. Among the solvents tested, the ethanolic extracts showed the highest total contents of phenols, flavonoids, and condensed tannins. The flower extracts—regardless of the solvent used—exhibited the strongest antioxidant activity, as demonstrated by the DPPH, FRAP, and ABTS assays. Alkaloids were detected in all organs tested only in low quantities. The antibacterial (against Bacillus cereus, Staphylococcus aureus, Escherichia coli, and Pseudomonas aeruginosa) and antifungal activity (against Penicillium chrysogenum, Fusarium oxysporum, Aspergillus parasiticus, A. carbonarius, A. niger, A. flavus, and A. ochraceus) of the extracts was evaluated and compared. As a whole, the NADES1 extracts exhibited higher antibacterial potential than the ethanolic extracts. Such a clear trend regarding the antifungal activity was not observed. The highest antifungal activity was exhibited by NADES1 root extracts. NADES2 extracts showed a complete lack of antimicrobial effects. Full article

Background: Cyclin-dependent kinase 4/6 (CDK4/6) represents one of the clinically validated and therapeutically effective anticancer targets. Methods: This study established a rapid and sensitive HPLC-MS/MS method for quantitative determination of XMD12, a novel CDK4/6 inhibitor developed in our laboratory, in various rat biological matrices including plasma, tissue homogenates, urine and feces. The experimental design comprised three distinct phases: pharmacokinetic evaluation in 10 Sprague-Dawley SD rats (5 receiving 2.0 mg/kg intravenous injection via tail vein and 5 administered 10.0 mg/kg by gastric gavage); tissue distribution assessment in 25 SD rats following a single 20 mg/kg gastric gavage; and an excretion study in 5 SD rats following a single 20 mg/kg gastric gavage. Biological samples were systematically collected post-dosing and analyzed using a validated LC-MS/MS method. Results: Key pharmacokinetic characteristics revealed (1) delayed absorption with significantly limited systemic exposure following gastric gavage; (2) preferential hepatic accumulation post-intestinal absorption followed by rapid clearance through metabolic/biliary pathways with multi-organ collaborative elimination; and (3) time-dependent cumulative excretion predominantly via feces, suggesting final clearance through biliary-mediated intestinal elimination of metabolites. Conclusions: These findings demonstrate XMD12’s dynamic disposition pattern characterized by “restricted absorption–hepatic metabolic priority–multi-tissue collaborative clearance” in vivo. This comprehensive investigation provides crucial pharmacokinetic parameters and excretion profiles for the anticancer lead compound XMD12, offering valuable insights for pharmacodynamic and toxicological evaluations while establishing a foundation for structural optimization and derivative screening of lead compounds. Full article