Search Results (3,544)

Plasma proteins are becoming more and more popular among researchers due to their minimal toxicity and immunogenicity. The largest percentage of plasma proteins is human serum albumin (HSA). HSA is widely used as a drug carrier due to its biocompatibility and specific affinity to cancer cells. 10H-3,6-diazaphenothiazine (DAPT) is a newly synthesized phenothiazine derivative with promising anticancer activity. The main aim of this study was to encapsulate the DAPT into human serum albumin nanoparticles (DAPT-HSA-NPs) as well as to study DAPT interaction with HSA based on spectroscopic, microscopic, and calorimetric techniques. HSA nanoparticles with DAPT (DAPT-HSA-NPs) were prepared using the desolvation method, and this reaction was accompanied by a thermal transition. High encapsulation efficiency of DAPT into the HSA-NPs (DAPT-HSA-NPs) was obtained (~100%) and its release kinetics from the DAPT-HSA-NP system followed the zero-order kinetic model. Both nanoparticle preparation (HSA-NPs) and HSA interaction with DAPT (DAPT-HSA) resulted in changes in the HSA secondary structure. Moreover, the process of DAPT binding to HSA was exothermic (ΔH [kcal·mol⁻¹] < 0), and DAPT probably formed a static complex with HSA (kq [L·mol⁻¹·s⁻¹] > 10¹²) with moderate affinity (K_a [L·mol⁻¹] of the order of 10⁴). Despite reports on human serum albumin nanoparticles (HSA-NPs) and 10H-3,6-diazaphenothiazine (DAPT), no studies on DAPT encapsulation into HSA-NPs have been published. Therefore, HSA-NPs as a 3,6-diazaphenothiazine delivery system, including preparation methods and interaction analysis, have been evaluated. Full article

Background: Two novel copper(II) coordination complexes, PH-Cu [(1,10-phenanthroline)(malonato)copper(II)] and PC-Cu [(1,10-phenanthroline)(cyclobutane-1,1-dicarboxylato)copper(II)], were synthesized and evaluated as potential anticancer agents, aiming to characterize structural properties, explore antiproliferative activity and generate mechanistic hypotheses through experimental and computational approaches. Methods: Complexes were characterized by EPR, FTIR-ATR, and ESI-MS, with preliminary SC-XRD data for PH-Cu. Antiproliferative activity was evaluated against six human cancer cell lines using the MTT assay (24 h). Subcellular effects were assessed by fluorescence microscopy and RT-qPCR. Computational studies included DFT geometry optimization, target prediction, molecular docking, and ADMET profiling. Results: Based on spectroscopic and spectrometric data and comparison with analogous Cu(II) complexes, a distorted square-pyramidal coordination geometry was proposed; this assignment was not confirmed by SC-XRD. Both complexes exhibited potent antiproliferative activity, with PH-Cu showing the highest potency in HeLa cells (IC₅₀ = 4.22 µM). Under the same conditions, cisplatin showed substantially lower activity (HepG2: 191.1 µM; Caco-2: 129.6 µM; NCI-H69: >333.3 µM; HeLa: 21.9 µM). Fluorescence microscopy at 18 h revealed pyknosis, karyorrhexis, and microtubule disorganization, consistent with regulated cell death. RT-qPCR of PH-Cu indicated intrinsic apoptotic pathway engagement (BAX +3.20-fold; BCL2 to 0.39-fold of control). DFT-optimized bond lengths were consistent with crystallographic data for analogous complexes. Molecular docking suggested PRKCG, RELA (p65), Caspase-3, and α/β-tubulin as interaction candidates, while ADMET profiling predicted favorable intestinal absorption (>92.8%) and low BBB permeability. Conclusions: These results suggest that the [Cu(phen)] unit constitutes the primary pharmacophore, with the dicarboxylate co-ligand as a modulator of the antiproliferative profile, suggesting promising anticancer pharmacological potential. Full article

This work presents an integrated green chemistry and analytical approach for the removal of Brilliant Blue G (BBG) using the non-ionic poly(acrylate) resin Amberlite XAD7HP (XAD7HP), emphasizing structure–property–performance relationships relevant to the resin’s adsorption behavior. The UV–Vis method used for BBG quantification exhibited excellent linearity in the 10–30 mg/L range (R² = 0.9998). Batch adsorption experiments performed over 15–800 mg/L revealed a well-defined saturation profile, with the Langmuir model providing the best fit (R² = 0.9999) and indicating a monolayer capacity of 117 mg/g and highly favorable adsorption (R_L = 0.001). Kinetic evaluation showed rapid initial uptake followed by intraparticle diffusion, with the pseudo-second-order model offering the highest correlation (R² = 0.9811), while Weber–Morris analysis confirmed the contributions of both film and pore diffusion. FTIR-ATR analysis revealed only minor shifts (<10 cm⁻¹) in characteristic bands, confirming physisorption driven by hydrogen bonding, π–π interactions, dipole–dipole forces, and hydrophobic effects, without structural modification of the resin. SEM/EDX imaging demonstrated significant morphological changes after adsorption, including partial pore blockage and deposition of dye aggregates within the meso–macroporous network. XRD patterns confirmed the structural stability of the resin, while TG-DSC analysis highlighted its thermal robustness and suitability for reuse. Desorption studies showed that acidic–alcoholic systems (MeOH–HCl, EtOH–HCl) ensured the highest BBG recovery, supporting the regenerability of XAD7HP. Overall, the combined spectroscopic, kinetic, equilibrium, and morphological evidence demonstrates that XAD7HP is a stable, efficient, and reusable resin for BBG removal, offering a sustainable remediation pathway aligned with green analytical chemistry principles. Full article

Objectives: Thiocarbohydrazones represent an important class of Schiff base derivatives with versatile chemical and biological properties. Methods: Herein, we present a combined in silico spectroscopic and molecular docking investigation of N′-benzylidenehydrazinecarbothiohydrazide (1). Results: Conformational docking studies were conducted against cathepsin B, acetylcholinesterase, HER2, protein kinase C, and protein kinase A. The compound displayed favorable binding affinities and key interactions within the catalytic sites of all targets, with the strongest predicted binding observed for acetylcholinesterase. Notably, all conformers exhibited higher affinity for protein kinase C than the reference inhibitor balanol, and hydroxylation led to an approximately 10% enhancement in docking performance. Density functional theory (DFT) calculations were employed to analyze vibrational properties, and IR and Raman spectra were computed to elucidate structural features and conformational behavior. Conclusions: The integrated spectroscopic and docking analyses provide mechanistic insights into ligand–target interactions and support rational drug design. These findings identify thiocarbohydrazone derivatives as promising multi-target candidates for the development of enzyme inhibitors relevant to neurodegenerative, oncological, and inflammatory diseases. Full article

Background: Oral potentially malignant disorders (OPMDs) have a complex, but not consistently consistent, risk of transformation to oral squamous cell carcinoma (OSCC). The histopathologic grading of dysplasia is the traditional means of prognosis although there is considerable inter-observer variability and the tool has poor predictive value. Thus, image-based AI-based methods such as computational pathomics (CP), clinical-photograph deep learning (CDL), and optical or spectroscopic image analysis via machine learning (ML) or deep learning (DL) have been proposed as potential non-invasive risk stratification methods. Aim of the review is to identify the current state of the evidence for AI applications in the field of image-based diagnosis and treatment of OPMDs, their methodological characteristics and predictive accuracy, and priorities for future research. Methods: the scoping review was conducted using Joanna Briggs Institute methodology and PRISMA-ScR guidelines. The PubMed/MEDLINE, Scopus, Web of Science and Embase databases were searched between January 2018 and March 2026. Inclusion criteria were studies that used quantitative image analysis, ML or DL to diagnose, prognosticate, or stratify risk of OPMD in OPMD cohorts. A pre-piloted form was used to extract data which were then synthesized descriptively. Results: the 423 records identified included 24 (16 primary image-based studies and 8 contextual reviews) that met the inclusion criteria. The majority of studies were retrospective (15/16), and computational pathomics (n = 10), clinical-photograph deep learning and optical/spectroscopic imaging (n = 4) were emphasized. There was no study that used the conventional radiologic radiomics (CT, MRI, CBCT, or PET/CT) in OPMD cohorts. Overall, predictive performance was good, with AUROC values ranging from 0.73 to 0.96 for the detection of malignant transformation, 0.94 to 0.97 for OPMD versus OSCC discrimination, and 0.90 to 0.97 for dysplasia grading. Only 44% contained external validation, only 6% were prospective, and only limited adherence was made to IBSI, TRIPOD-AI and CLAIM standards. Conclusions: AI-based image recognition for OPMDs shows good predictive performance, and it has yet to be developed to a mature stage of the process. Future multicentre study, image standardisation, external validation and better reporting standards are needed. Remarkably, radiologic radiomics is an important and unexplored research gap in OPMD risk prediction. Full article

The objective of this study was to introduce Diplorhynchus condylocarpon as a potential latex source. In addition, the physicochemical properties of the polymer as a trap for NO₂ were investigated. Advanced spectroscopic methods, such as FTIR-ATR, EPR, and ¹H and ¹³C NMR, were used in addition to traditional elemental analysis to evaluate the properties of the latex. Analysis of latex from the Diplorhynchus condylocarpon tree revealed the presence of rubber. In addition to rubber, analyses revealed the presence of other aromatic and aliphatic compounds in the latex sample. The presence of semiquinone radicals indicates the presence of antioxidant phenolic structures in Diplorhynchus condylocarpon. The reaction of latex with NO₂ resulted in the formation of a stable nitroxyl radical, as proven by the characteristic EPR parameters. Full article

Background/Objectives: Oxidative and electrophilic stress-response pathways contribute to cellular resilience across various chronic diseases, including neurodegenerative, hepatic, and metabolic disorders. Pharmacological activation of the nuclear factor erythroid 2-related factor 2 (Nrf2)/antioxidant response element (ARE) pathway is a validated strategy to counteract oxidative damage, as evidenced by the clinical approval of dimethyl fumarate (DMF) and monomethyl fumarate (MMF) for relapsing forms of multiple sclerosis; both electrophilic compounds activate Nrf2 via covalent Keap1 (Kelch-like ECH-associated protein 1) modification. Cynara scolymus L. contains structurally related electrophilic metabolites; however, their contribution to Nrf2-associated signaling remains undefined. This study aimed to identify and characterize the constituents responsible for Nrf2-inducing activity and benchmark their potency against DMF and MMF. Methods: Bioactivity-guided fractionation combining Soxhlet extraction, Nrf2/ARE luciferase reporter screening, semi-preparative HPLC, and spectroscopic identification was employed. Functional validation included extracellular thiol quantification, H₂O₂ cytoprotection assays, and Western blot analysis of heme oxygenase-1 (HO-1). Results: The dichloromethane extract exhibited the highest Nrf2-inducing activity (54.4-fold). Fractionation yielded five guaianolide sesquiterpene lactones (1–5), four of which were active. The α-methylene-γ-lactone moiety was essential for activity. Aguerin B (3) exhibited the highest activity (39.14 ± 11.13-fold), while TBA analysis identified cynaropicrin (2) as the dominant extract-level contributor (62.9% of total activity). Notably, aguerin B (3) and cynaropicrin (2) induced greater reporter activity than DMF and MMF. Downstream pathway induction was confirmed by concentration- and time-dependent HO-1 upregulation, elevated extracellular glutathione and cysteinylglycine levels, and significant protection against H₂O₂-induced cytotoxicity without intrinsic toxicity. Conclusions: Guaianolide sesquiterpene lactones are the primary mediators of Nrf2-associated antioxidant signaling in C. scolymus. Cynaropicrin (2) exhibited stronger in vitro ARE-reporter induction than fumarates, supporting its relevance for further pharmacological investigation. Full article

Dapagliflozin (DAPA), a selective sodium–glucose cotransporter 2 inhibitor, is widely used in the management of type 2 diabetes mellitus, with additional indications in heart failure and chronic kidney disease. The growing analytical demand for DAPA determination in pharmaceutical formulations, fixed-dose combinations, and biological matrices has stimulated the development of diverse analytical methods. This review provides a comprehensive evaluation of reported techniques for DAPA quantification in different matrices. Approaches discussed include chromatographic methods (TLC, RP-HPLC, UHPLC, LC-MS/MS), electromigration techniques (CE), and spectroscopic methods (UV–Vis, spectrofluorimetry). Emphasis is placed on key performance characteristics such as selectivity, sensitivity, linearity, robustness, and applicability to stability studies and bioanalysis. Recent trends, including the application of Quality by Design, green analytical chemistry principles, and advanced hyphenated techniques, are also addressed. While RP-HPLC remains widely used for routine quality control due to its robustness and accessibility, LC-MS/MS is generally regarded as the method of choice for trace-level bioanalysis owing to its superior sensitivity and selectivity. CE and spectroscopic techniques offer cost-effective and environmentally friendly alternatives, though with certain limitations. This review highlights current methodological gaps and outlines future directions for developing more sensitive and sustainable analytical strategies. Full article

Synthetic azo dyes may be fraudulently added to paprika powder to intensify color, creating a need for rapid, at-line screening before confirmatory chromatographic analysis. This study evaluated handheld laser-induced breakdown spectroscopy (LIBS) for the screening of sodium-salt azo dye adulteration represented by Allura Red (E129), Ponceau 4R (E124), and Orange II in paprika powder. Paprika was spiked at 17 levels (0–6% w/w) in three independent batches, mixed with Al₂O₃ binder, dried, pelletized, and measured with a portable SciAps Z-903 under argon in the broad 190–950 nm region. The calibration models were developed using SNV-pretreated spectra and partial least squares regression with test-set validation based on a 70/30 split by concentration level. The main concentration-related response was increased Na emission, consistent with the sodium-salt form of the dyes, while Al emission showed an inverse matrix-/plasma-coupled trend despite the constant binder fraction. Full-spectrum models gave R²_TSV values of 0.845–0.875 and RMSETSV values of 0.638–0.716% (w/w), using 4–5 latent variables. Outlier trimming improved prediction for Allura Red and Orange II, while regression coefficient-uncertainty variable selection reduced model complexity to 2–3 latent variables with dye-dependent effects. Since sodium-salt azo dyes are commonly used as adulterants in paprika powder, the Na-dominated LIBS response demonstrates good potential for rapid at-line screening. Nevertheless, as LIBS does not directly confirm dye identity, complementary confirmatory analysis using spectroscopic or chromatographic methods remains necessary. Full article

Background/Objectives: Tall Gastrodia Tuber (tuber of Gastrodia elata, Tianma) is an important herb with therapeutic effects on multiple central nervous system diseases. Although some chemical compounds with their bioactivities have been reported, there are still unrevealed bioactive compounds. This study focuses on discovering new compounds with pharmacological effects in Tianma. Methods: Compounds were isolated from ethyl acetate extract of Tianma by column chromatography and semi-preparative HPLC. Their chemical structures were elucidated by spectroscopic analysis including two-dimensional NMR (DEPT90/135, COSY, HSQC, HMBC), HR-ESI-MS, and IR, compared with reported data. Meanwhile, the protective effects against glutamate-induced excitotoxicity of two phenolic glucosides and two rare phenolic nucleosides were screened by a HT-22 cell model. Results: Fourteen compounds were identified, comprising six new natural products and eight known compounds. The six new compounds were named gastrotribenzyloside A (1), gastrotribenzyloside B (2), gastrotribenzyloside C (3), gastrotetrabenzyloside D (4), gastronucleoside B (5) and gastronucleoside C (6). Compounds 1–4 were phenolic glucosides. Compounds 5 and 6 were the first discovery of phenolic nucleosides substituted by multiple benzyl groups in Tianma. A bioactive experiment indicated that the two phenolic glucosides 1 and 2 did not exhibit protective effects against glutamate-induced excitotoxicity of HT-22 cells, while both of the phenolic nucleosides 5 and 11 significantly relieved the cell viability reduction caused by glutamate. Conclusions: Six new phenolic glucosides and phenolic nucleosides are discovered in Tianma. These phenolic nucleosides are potential bioactive components exhibiting cytoprotective effects against excitotoxicity. They deserve further in vivo studies to verify their bioactivity and investigate the mechanism. Full article

The growing demand for flexible and environmentally friendly energy storage systems has increased interest in new electrolyte materials capable of operating at low temperatures. In this work, hydrogel polymer electrolytes based on aqueous choline lactate solutions were developed and evaluated for supercapacitor applications. Choline lactate was synthesized from biodegradable and low-toxicity substrates and characterized using spectroscopic and thermal analysis methods. A series of aqueous electrolytes with different salt concentrations was prepared, and their viscosity, density, and ionic conductivity were investigated to determine the optimal composition for hydrogel preparation. The obtained hydrogels were synthesized by photopolymerization and showed good flexibility, transparency, and structural stability without electrolyte leakage. Thermal analysis revealed that the presence of choline lactate effectively suppressed water crystallization, reducing the phase transition temperature of the hydrogel systems below −44 °C. Ionic conductivity increased with electrolyte content and reached 22.3 mS·cm⁻¹ at room temperature for the hydrogel containing 90 wt% electrolyte. Mechanical measurements showed that increasing electrolyte concentration improved flexibility but reduced stiffness and compressive strength. Electrochemical tests demonstrated stable supercapacitor operation in the temperature range from 25 °C to −20 °C, although lower temperatures led to decreased capacitance and increased internal resistance. The results indicate that choline lactate-based hydrogels are promising candidates for sustainable low-temperature energy storage devices. Full article

Iron (Fe) contamination of water sources has become an increasing environmental concern, creating the need for effective, environmentally friendly, and cost-effective technologies for Fe(III) removal from aqueous systems. In the present work, the possibility of using the sulfuric acid-activated carbon made of Vigna trilobata rind waste for treating water contaminated with Fe ions was explored. The characteristics of the synthesized material were identified by physical, chemical, and spectroscopic methods, and its Fe ion sorption efficiency was studied experimentally in batch mode under various conditions. Equilibrium, kinetics, and thermodynamics of Fe ion removal by the prepared adsorbent were determined. The obtained adsorbent had a BET surface area of 20.55 m² g⁻¹ and showed high experimental adsorption capacity with the highest observed uptake of 19.81 mg g⁻¹. Based on the experimental results, the equilibrium data could be best described by the Langmuir equation (R² = 0.978). Kinetic analysis showed that the rate-limiting step in Fe ion sorption was intraparticle diffusion (R² = 0.921). Thermodynamic calculations indicated that the adsorption process occurred spontaneously (ΔG° = −4.31 to −6.53 kJ mol⁻¹) and endothermically (ΔH° = +7.11 kJ mol⁻¹). A comparative analysis showed that the sorption capacity of the studied adsorbent corresponded to that reported for the analogous materials produced from other biomasses. Full article

Background/Objectives: This study aimed to improve the biological profile of oleanolic acid (OA) through structural modification at the C-17 carboxyl group and the C-3 hydroxyl group, with a focus on the design of short-chain alkyl esters and 3-O-furoyl hybrids. Methods: Two series of OA derivatives were synthesized and characterized using spectroscopic methods, including ¹H NMR, ¹³C NMR and MS. In silico structure–activity relationship (SAR) analysis, ADMETox profiling, and molecular docking to the epidermal growth factor receptor (EGFR) tyrosine kinase domain were performed as predictive and hypothesis-generating tools. Anticancer activity was evaluated in vitro using the MTT assay against human cancer cell lines, including HeLa, MCF-7, A-549, SKBR-3, PC-3 and SKOV-3, as well as non-malignant human dermal fibroblasts (HDFs). Antioxidant properties were assessed using cell-free CUPRAC and DPPH assays. Results: The C-17 esterification markedly enhanced cytotoxic potency compared to the parent OA, while the introduction of the 3-O-furoyl moiety further improved antiproliferative activity in several derivatives. Selected compounds showed low-micromolar IC₅₀ values and moderate selectivity toward cancer cells. Molecular docking suggested favorable accommodation of selected derivatives within the EGFR ATP-binding pocket, mainly through hydrophobic and π-related interactions; however, these results do not confirm direct EGFR binding and require experimental validation. The CUPRAC and DPPH assays provided preliminary insight into chemical redox behavior but should not be directly extrapolated to intracellular antioxidant or pro-oxidant activity. Predicted ADMETox profiles indicated moderate permeability and relatively low predicted risk for selected toxicity endpoints, while also highlighting high lipophilicity, poor aqueous solubility and potential metabolic liabilities. Conclusions: Overall, the results identify several OA derivatives as promising anticancer lead compounds for further optimization and mechanistic investigation. Full article

Background: Urolithiasis is a common condition characterized by a high risk of recurrence, although this risk varies substantially between patients. The present study aimed to quantify incidence, identify determinants, and model recurrence risk between stone composition and recurrence, and to assess the role of selected clinical and behavioral factors in a cohort of patients with confirmed stone clearance. Methods: This retrospective cohort study included adult patients with urolithiasis managed between 2017 and 2021 in a specialized referral center. Only patients with confirmed stone-free status and available follow-up were included. Stone composition was determined using morpho-spectroscopic analysis. Clinical and behavioral variables were collected from medical records. Recurrence was defined as a new stone event during follow-up. Time-to-event analysis was performed using Kaplan–Meier estimates and Cox proportional hazards models. Results: A total of 962 patients were included, with a median follow-up of over three years. During this period, recurrence occurred in approximately one-third of patients. Uric acid stones were associated with a higher risk of recurrence compared with calcium oxalate monohydrate stones, while the effect size was moderate. Previous stone history and low fluid intake were also independently associated with recurrence. Other dietary variables did not retain statistical significance after adjustment. Conclusions: Recurrence in urolithiasis appears to reflect the combined effect of compositional, clinical, and behavioral factors. While certain variables are associated with increased risk, no single determinant fully explains recurrence patterns. These findings support a more individualized approach to risk assessment and follow-up. Full article