Molecular Structural Features Research Articles

Anthracene-Based Endoperoxides as Self-Sensitized Singlet Oxygen Carriers for Hypoxic-Tumor Photodynamic Therapy.

Singlet oxygen is a crucial reactive oxygen species (ROS) in photodynamic therapy (PDT). However, the hypoxic tumor microenvironment limits the production of cytotoxic singlet oxygen through the light irradiation of PDT photosensitizers (PSs). This restriction poses a major challenge in improving the effectiveness of PDT. To overcome this challenge, researchers have explored the development of singlet oxygen carriers that can capture and release singlet oxygen in physiological conditions. Among these developments, anthracene-based endoperoxides, initially discovered almost 100 years ago, have shown the ability to generate singlet oxygen controllably under thermal or photo stimuli. Recent advancements have led to the development of a new class of self-sensitized anthracene-endoperoxides, with potential applications in enhancing PDT effects for hypoxic tumors. This review discusses the current research progress in utilizing self-sensitized anthracene-endoperoxides as singlet oxygen carriers for improved PDT. It covers anthracene-conjugated small organic molecules, metal-organic complexes, polymeric structures, and other self-sensitized nano-structures. The molecular structural designs, mechanisms, and characteristics of these systems will be discussed. This review aims to provide valuable insights for developing high-performance singlet oxygen carriers for hypoxic-tumor PDT.

Adsorption mechanism study of viscoelastic surfactants with various molecular structures on oil and gas reservoir rocks

As clean thickeners used in fracturing fluids or self-diverting acids, viscoelastic surfactants (VESs) have garnered increased attention for their unique properties. While VESs leave little residue, their adsorption on rocks can lead to adverse effects on oil and gas seepage. Herein, sandstone and limestone were utilized as adsorbents to examine a series of VESs with diverse molecular structures. The relationship between adsorption capacity and molecular structure was investigated, along with the impact of salinity and temperature on adsorption capacity through static and dynamic adsorption tests. Experiments were conducted at various temperatures (25 °C–100 °C) and different salinity levels (0–4 wt%) using sandstone and limestone as adsorbents. The wettability alteration caused by each VES solution was assessed to confirm the adsorption capacity of these VESs on sandstone and limestone. Scanning electron microscopy was employed to visually study the microscopic morphologies of rock surfaces after adsorption in VES solutions to investigate the adsorption characteristics. Owing to the differing charges between sandstone and limestone, the adsorption capacity of each VES varied. Cationic VESs tend to be absorbed by sandstone, while zwitterionic VESs are easily adsorbed by limestone. The increase in salinity considerably enhances the adsorption capacity of rocks, with a greater amplification on sandstone compared to limestone. Additionally, the adsorption capacity of cationic VESs on sandstone is highly sensitive to salinity owing to the ease with which their head groups are disrupted by ions. Rising temperatures can weaken adsorption capacity due to the breakdown of hydrogen bonding or van der Waals forces. The wettability changes caused by VES solutions on sandstone are more pronounced than on limestone. By combining experimental results, the mineral content of rocks, molecular structure characteristics of VESs, and adsorption-free energy, the adsorption mechanisms of various VESs with different molecular structures on rocks were examined. This research lays a theoretical foundation for optimizing VES molecular structures for the preparation of fracturing fluids or self-diverting acid.

Impact of Carbon Source on Bacterial Cellulose Network Architecture and Prolonged Lidocaine Release

The biosynthesis of bacterial cellulose (BC) is significantly influenced by the type of carbon source available in the growth medium, which in turn dictates the material’s final properties. This study systematically investigates the effects of five carbon sources—raffinose (C18H32O16), sucrose (C12H22O11), glucose (C6H12O6), arabinose (C5H10O5), and glycerol (C3H8O3)—on BC production by Komagataeibacter hansenii. The varying molecular weights and structural characteristics of these carbon sources provide a framework for examining their influence on BC yield, fiber morphology, and network properties. BC production was monitored through daily measurements of optical density and pH levels in the fermentation media from day 1 to day 14, providing valuable insights into bacterial growth kinetics and cellulose synthesis rates. Scanning electron microscopy (SEM) was used to elucidate fibril diameter and pore size distribution. Wide-angle X-ray scattering (WAXS) provided a detailed assessment of crystallinity. Selected BC pellicles were further processed via freeze-drying to produce a foam-like material that maximally preserves the natural three-dimensional structure of BC, facilitating the incorporation and release of lidocaine hydrochloride (5%), a widely used local anesthetic. The lidocaine-loaded BC foams exhibited a sustained and controlled release profile over 14 days in simulated body fluid, highlighting the importance of the role of carbon source selection in shaping the BC network architecture and its impact on drug release profile. These results highlight the versatility and sustainability of BC as a platform for wound healing and drug delivery applications. The tunable properties of BC networks provide opportunities for optimizing therapeutic delivery and improving wound care outcomes, positioning BC as an effective material for enhanced wound management strategies.

Functional characteristics and molecular structural modification of plant proteins. Review

Protein preparations from plant raw materials are widely used in the food industry as improvers, replacers or enrichers for products. However, their functional properties, as a rule, are less pronounced than those of proteins of animal origin. The aim of the review is to analyze and summarize the results of investigations dedicated to studying and characterizing the main functional properties of plant proteins (hydration, solubility, water binding capacity, fat binding capacity and gel-forming capacity, stability of emulsions, foams, rheological properties, texturization) and their modification. The objects of the research were scientific publications, most of which were published in 2017–2024. Functional properties of proteins were characterized; their dependence on the nature and variety of crop, methods of extraction, technological factors of processing and methods of modification was revealed. The search and selection of papers were carried out in the bibliographic databases eLIBRARY.RU, RSCI, Google Scholar, Scopus, Web of Science, Elsevier, and PubMed. Data analysis was performed with their systematization, generalization, intermediate conclusions and general conclusion. The special attention was paid to chemical, physical, physico-chemical and enzymatic methods for modification of protein properties, their advantages and disadvantages, as well as the interrelation of structural and physico-chemical features of proteins with their functional properties. The main regularities were revealed for an effect of modification methods on the secondary and tertiary structures of proteins, surface hydrophobicity, the ratio from fractions, aggregation, denaturation and biological activity obtained by the modern methods of investigations (IR‑spectroscopy, fluorescent microscopy, SDS-PAGE, circular dichroism, spectrophotometry and so on). It has been concluded that it is necessary to carry out further investigations aimed to studying interrelation of molecular structural features of proteins with indicators of functionality and regularities of their behavior in food systems due to an increase in the production of protein preparations from alternative raw materials (pea, chickpea, sunflower, kidney bean, rice and others). Based on the revealed and newly obtained theoretical information, the targeted modification and regulation of properties of protein ingredients for production of high-quality foods are possible.

Gamma radiation induced tailoring the structural, optical, surface and mechanical properties of UHMWPE

The present investigation examined how the resultant gamma radiation affected the ultra-high molecular weight polyethylene's (UHMWPE) mechanical, optical, surface, and structural characteristics. Different gamma doses of 75, 150, 250, and 350 kGy were applied to the UHMWPE samples. The study of physical and chemical qualities has involved a variety of spectroscopy techniques, including Fourier Transform Infrared spectroscopy, X-ray diffraction, mechanical property changes, and biocompatibility properties. New bands are formed, as indicated by FT-IR analysis, and this process is linked to the oxidation of irradiation polymer chains and the production of carbon dioxide. The crystallinity of irradiated samples increases as the gamma radiation increases, according to XRD patterns. The analyzed optical results exhibit improvements in the optical characteristics of the irradiated samples. The absorbance spectra of the irradiated samples showed a shift toward the high of wavelength values in the absorption edge as compared to the pristine sample. On the other hand, the optical absorption edge has an increasing tendency as the dose of gamma-ray radiation is increased. As the gamma-ray dose increases, the absorption edge moves toward the longer wavelength. The measurements of the contact angle indicate that the surface free energy rises with increasing gamma irradiation. It was detailed how the mechanical properties of the irradiated UHMWPE samples were measured. The mechanical measurements indicate that the mechanical properties are dose-dependent to some extent. Furthermore, as gamma doses rise, so does the hardness of irradiated UHMWPE.

A Lignin-Based Controlled/Sustained Release Hydrogel by Integrating Mechanical Strengthening and Bioactivities of Lignin

The favorable antioxidant and antimicrobial activities of lignin have been shown to promote wound healing. However, the accumulation of lignin in high concentrations in the body brings about varying degrees of biotoxicity. Herein, a controlled/sustained release polyvinyl alcohol/chitosan/sulfonated lignin hydrogel (PVA-CS-L) integrated mechanical strengthening and bioactivities of lignin was developed. The lignin-induced non-covalent bond network (van der Waals force, hydrogen and electrostatic interactions) promoted energy dissipation when the hydrogel was subjected to stretching and compression. This endowed the PVA-CS-L hydrogel with improved tensile (∼36 kPa) and compressive strength (∼900 kPa), as well as compressive toughness (∼9.0 MJ/m3), which were superior to the polyvinyl alcohol/chitosan hydrogel (PVA-CS) (31 kPa, 680 kPa, and 7.5 MJ/m3, respectively). The construction of electrostatic interaction could not only slow down the sudden release of lignin but also make the hydrogel exhibit a good pH-sensitive behavior of controlled-release lignin. Also, the developed hydrogel had good biocompatibility and the released lignin had reactive oxygen species scavenging as well as inhibitory activity against Staphylococcus aureus. Finally, preliminary evaluation of drug delivery reveals that the presence of lignin enabled the hydrogel to exhibit longer-lasting controlled/sustained epigallocatechin gallate release properties. Such lignin-based controlled/sustained release hydrogel that integrates the molecular structure and biological difunctional features of lignin gives new insight into cost-effective, easy-to-operate manufacturing of load-bearing and bioactive materials.

Exploring the combination of wilting and different types of additives to improve silage quality of highland alfalfa: Fermentation quality, nutritional values, molecular structural features, and ruminal degradability

The study aimed to explore the interaction between wilting pretreatment and different types of ensiling additives on silage quality, nutritional value, molecular structural features, and ruminal degradability of highland alfalfa. A total of 48 bags of alfalfa forage were randomly assigned into one of eight treatments in a 2 × 4 factorial arrangement (6 replication bags/treatment). One kg of either unwilted (72 % moisture) or wilted (60 %) alfalfa forage was inoculated with acidic salt, lactic acid bacteria, organic acids, or left without additive (control). Our results indicated that the wilting process increased lactic acid and crude protein levels, decreased the NH3-N level in silage, and increased its in vitro DM digestibility (all P < 0.05). The wilting treatment increased the amide I/II ratio by 31.7 % and the total carbohydrate II regions by 19.6 % (both P < 0.05). Inoculating pre-wilted alfalfa with lactic acid bacteria further reduced the pH and NH3-N levels and increased the lactic acid level and DM digestibility in silage (all P < 0.05). The addition of organic acids decreased silage pH and increased lactic acid, crude protein, and starch contents, and DM digestibility (all P < 0.05). Correlation analysis indicated that silage with a higher amide I/II peak height ratio and TC2 areas had more digestible nutrients and higher DM digestibility. In conclusion, wilting pretreatment combined with lactic acid bacteria inoculant is an effective approach to improve quality and nutrient availability of highland alfalfa silage. The non-invasion spectrometer has the potential to reveal the molecular spectral characteristics of alfalfa silage and predict nutrient availability.

Exploring the Versatility of Ferrocene and its Derivatives: A Comprehensive Review

Ferrocene is a remarkable organometallic compound with an iron ion sandwiched between two cyclopentadienyl rings. This unique molecular structure and diverse characteristics such as improved solubility, altered reactivity, and enhanced biological activity make them potential candidates for drug development and diverse applications including cancer therapy. Additionally, ferrocene-based compounds exhibit a lower tendency to induce severe side effects, making them a safer option for cancer treatment. They also have shown potential in overcoming resistance encountered by platinum compounds in treating certain types of cancer. The three primary metabolic pathways for ferrocene include oxidation, cyclization catalyzed by acid, and hydroxylation, forming quinone methide, cyclic indene, and allylic alcohol, respectively. Building on this foundation, researchers have delved deeper into synthesizing and assessing novel ferrocene derivatives to enhance their effectiveness in addressing cancer and other illnesses. This review comprehensively examines potential derivative reactions, highlighting the possibilities for tailoring these compounds to achieve specific therapeutic objectives.

Molecular structure, thermodynamic and spectral characteristics of chloroboron(III) subphthalocyanine and its dodecafluorinated derivative

A comprehensive study of the structural, spectral and energetic properties of chloroboron(III) complexes of subphthalocyanine (H[Formula: see text]SubPc, for the first time) and dodecafluorosubphthalocyanine (F[Formula: see text]SubPc, reinvestigation) was performed by mass-spectroscopy (MS), gas-phase electron diffraction (GED), IR spectroscopy and quantum-chemical (QC) calculations. A synchronous GED/MS method showed that at T = 630 K and T = 540 K, thermally stable H[Formula: see text]SubPc and F[Formula: see text]SubPc molecular forms are present in the gas phase. The geometric structure of free molecules has been determined, in which the N3-B-Cl fragment has the structure of a distorted tetrahedron, and the phthalocyanine skeleton has a dome shape. QC calculations of the geometry agree well with the GED results. The similarities and differences of the molecular structure in the gas and solid phases were discussed. It is shown, that despite the similarity of most geometric parameters, the H[Formula: see text]SubPc and F[Formula: see text]SubPc have significant differences in electronic characteristics, which determines the differences in their physicochemical properties. The interpretation of the experimental IR spectra was carried out. The distribution of potential energy of normal vibrations over the internal vibrational coordinates has been analyzed. The sublimation enthalpies of H[Formula: see text]SubPc ([Formula: see text]H[Formula: see text](589 K) = 135(5) kJ ⋅ mol[Formula: see text] and F[Formula: see text]SubPc ([Formula: see text]H[Formula: see text](516 K) = 189(3) kJ ⋅ mol[Formula: see text] were determined by the mass spectrometric Knudsen effusion method. The obtained data is important for designing processes employed in fabricating optoelectronic devices based on subphthalocyanines by PVD. Experimental geometric parameters for free molecules and vibrational frequencies can be used to calculate the thermodynamic functions of gaseous H[Formula: see text]SubPc and F[Formula: see text]SubPc.

Unlocking the Potential of Food Waste: A Review of Multifunctional Pectins.

This review comprehensively explores the multifunctional applications of pectins derived from food waste and by-products, emphasizing their role as versatile biomaterials in the medical-related sectors. Pectins, known for their polyelectrolytic nature and ability to form hydrogels, influence the chemical composition, sensory properties, and overall acceptability of food and pharmaceutical products. The study presents an in-depth analysis of molecular parameters and structural features of pectins, such as the degree of esterification (DE), monosaccharide composition, galacturonic acid (GalA) content, and relative amounts of homogalacturonan (HG) and rhamnogalacturonan I (RG-I), which are critical for their technofunctional properties and biological activity. Emphasis is placed on pectins obtained from various waste sources, including fruits, vegetables, herbs, and nuts. The review also highlights the importance of structure-function relationships, especially with respect to the interfacial properties and rheological behavior of pectin solutions and gels. Biological applications, including antioxidant, immunomodulatory, anticancer, and antimicrobial activities, are also discussed, positioning pectins as promising biomaterials for various functional and therapeutic applications. Recalled pectins can also support the growth of probiotic bacteria, thus increasing the health benefits of the final product. This detailed review highlights the potential of using pectins from food waste to develop advanced and sustainable biopolymer-based products.

Tailoring novel glycerol-potassium iodide deep eutectic solvents: A comprehensive investigation of physical, structural, and electrochemical properties

A novel Deep Eutectic Solvent (DES) can be formed between glycerol (Gly) and potassium iodide (KI). This study presents a comprehensive physicochemical characterization of these designed DES. The DES compositions, DES-Gly-KI and DES-Gly-KI-EtOH, consist of a hydrogen bond donor (Gly), a hydrogen bond acceptor (KI), and a viscosity-reducing solvent (ethanol (EtOH)). Experimental methodologies, including UV–VIS spectroscopy, mass spectrometry, Fourier transform infrared spectroscopy, and rheological studies such as density and viscosity, are employed to elucidate molecular interactions and structural characteristics. Karl Fischer titration is also conducted to analyze the moisture content in this prepared DES systems. The electrochemical performance of supercapacitors is also analyzed using cyclic voltammetry and electrochemical impedance spectroscopy. The specific capacitance values are found to be 10.32 F/g and 19.18 F/g for DES-Gly-KI and DES-Gly-KI-EtOH-5, respectively. The findings contribute in understanding DES behaviour, reveal distinctive physicochemical attributes, offering valuable insights into crafting and optimizing novel DESs, which is customized to meet distinct industrial requirements.

Evaluation of experimental and computational studies and docking studies of (2E)-1-(anthracen-9-yl)-3-(4-bromophenyl) prop-2-en-1-one using a DFT method

This study presents both experimental and computational analyses of the molecular structure, electronic properties, and other characteristics of (2E)-1-(anthracen-9-yl)-3-(4-bromophenyl)prop-2-en-1-one (ANC2). The density functional theory (DFT) method, known for its cost-effectiveness, was employed to optimize the molecular structure and calculate structural properties using the B3LYP functional with the 6–31+G and 6–31 G basis sets. Vibrational spectra were analyzed, with precise assignments made based on potential energy distribution, showing high agreement between measured and computed spectra. Additionally, the study explores the chemopreventive properties of the compound and includes spectral and quantum chemical calculations, as well as tests such as RDG, HOMO-LUMO, ELF, MEP, ADMET, and MAC.

Decomposition characteristics and influencing mechanisms of C4F7N/CO2 gas with different metal materials

C4F7N/CO2 gas mixture, as the main new environmentally friendly gas insulation medium, is now being widely used in the ring network switchgear and other gas electrical equipment. In this paper, a test platform was constructed to simulate partial discharge in a gas medium, the decomposition characteristics of the C4F7N/CO2 gas mixture during suspended potential discharge were studied under four different metal electrode materials: stainless steel, purple copper, tungsten copper, and aluminum alloy. The results show that the main decomposition products of the C4F7N/CO2 gas mixture during suspended discharge are CO, CF4, C4F8, C3F8, C3F6, CF3CN, and C2F4 gases, which are independent of the metal material. On the whole, when the metal electrode material is stainless steel, the highest amount of decomposition products are generated from the C4F7N/CO2 gas mixture; when the metal electrode material is aluminum alloy, the amount of decomposition products produced by C4F7N/CO2 gas mixture is the least, and the content difference of some decomposition products between these two metal materials is as high as 70%. The decomposition products of the C4F7N/CO2 gas mixture decreased gradually with the increase in the gas pressure. Finally, the influence mechanism of different metal materials on the decomposition process of the C4F7N/CO2 gas mixture was analyzed from the microscopic perspectives of charge transfer between gas molecules and molecular structural characteristics. In general, the research results can provide technical reference for the design, selection, and optimization of environmental protection gas insulation equipment.

Emulsification capacity of pectin extracts from persimmon waste: Effect of structural characteristics and pectin-polyphenol interactions

Polyphenol-rich pectin extracts obtained from persimmon waste might have great potential due to their emulsification capacity. Their emulsion stabilizing properties may be influenced by pectin molecular structure and pectin-polyphenol interactions which in turn can be determined by the extraction conditions. Hence, this work aimed to study the influence of the molecular structure characteristics and their respective pectin-polyphenol interactions of three polyphenol-rich persimmon pectin extracts obtained by three different extraction conditions. Low, medium and high severity extraction conditions resulted in covalent phenolics-extract (CP-E), non-covalent phenolics-extract (NCP-E) and free phenolics-extract (FP-E), respectively. The electrical charge of pectin was strongly dependent on the pH, becoming more negative at increasing pH due to carboxyl group dissociation. CP-E and NCP-E in solution had more expanded conformations than FP-E, with greater intermolecular distances and hydrodynamic diameters ranging from 1089 to 1791 nm for CP-E and NCP-E, whereas from 529 to 782 nm for FP-E. Their interfacial layer thickness was thicker at pH 3 than at pH 7, probably due to multilayer organization as a result of less repulsion between pectin chains. All pectin extracts were able to decrease the interfacial tension of an oil droplet from 35 to at least 25 mN/m, with FP-E at pH 3 being the most efficient (13.89 ± 1.07 mN/m). Even so, submicron O/W emulsions with negative ζ-potential values could be formed with all pectin extracts. However, CP-E rendered O/W emulsions with higher colloidal stability than FP-E or NCP-E, which showed aggregation and creaming. These findings provide novel insights to re-valorize pectin from persimmon waste.

Prediction of CO2 solubility in aqueous amine solutions using machine learning method

In this study, a quantitative structure–property relationship (QSPR) model has been designed based on machine learning (ML) to offer a new method to accurately predict carbon dioxide (CO2) solubility in aqueous amine solutions. Molecular descriptors are used to denote representative features of the amine molecular structure supplemented with amine solution concentration, CO2 partial pressure, and temperature as inputs to the model. The coefficient of determination (R2) of the well-trained ML model reaches 0.971, and the average absolute deviation (AAD) of independent experimental validation is 4.785 %, effectively demonstrating the model’s reliability and generalization performance. Finally, SHapley Additive exPlanations (SHAP) is adopted to reveal the contribution of different features to the model predictions, making the model more transparent and interpretable. Overall work provides a novel, low-cost, efficient method to predict equilibrium CO2 solubility in aqueous amine solution and offers a new perspective in developing advanced amine for CO2 capture.

Molecular Structural Characteristics and 3D Model Reconstruction of Organic Matter in Longmaxi Formation Shale.

The establishment of molecular structure modeling is an important means to study the pore characteristics of shale organic matter and is significant for molecular-level simulations of gas storage and diffusion. Using 13C NMR, FTIR, and XPS combined with the split-peak fitting technique, the structural characteristics of the aromatic structure, aliphatic structure, and oxygen functional groups of kerogen from the shale of the Longmaxi Formation, Wuxi County, Chongqing Municipality, were quantitatively characterized. A macromolecular structure model of the kerogen was also constructed by using the 2D macromolecular structure model construction method in combination with elemental analysis experiments. The results showed that the 2D single-molecule structural model of the sample consisted of 2 benzenes, 2 naphthalenes, 1 anthracene, 5 pyrenes, 1 pyridine, and 1 pyrrole. The C skeleton types were 93 protonated arylons, 39 bridged arylons, 6 carboxylons, 5 alkyl-substituted carbons, 2 oxygen-substituted carbons, 4 methylene carbons, and 3 methylons. The established 2D molecular structure formula was C152H82O12N2. The final 3D macromolecular structure model consisted of 14 2D molecular structures (structural formula C2128H1148O168N28), with the density set to 1.77 cm3/g, compressed in a cubic cell with an edge length of 3.05 nm. Finally, the adsorption results showed that the experimental adsorption of CO2 adsorption was less than the simulated adsorption, completing the validation of the model. The above study provides a method for determining the molecular structure of kerogen in the Longmaxi Formation shale, which can guide the study of the pore structure characteristics of the Longmaxi Formation shale.

4-Hydroxyphenylpyruvate Dioxygenase Inhibitors: From Molecular Design to Synthesis.

Weed resistance is a critical issue in crop production. Among the known herbicides, 4-hydroxyphenylpyruvate dioxygenase (HPPD) inhibitors are crucial for addressing weed resistance. HPPD inhibitors constitute a pivotal aspect of contemporary crop protection strategies. The advantages of these herbicides are their broad weed spectrum, flexible application, and excellent compatibility with other herbicides. They also exhibit satisfactory crop selectivity and low toxicity and are environmentally friendly. An increasing number of new HPPD inhibitors have been designed by combining computer-aided drug design with conventional design approaches. Herein, the molecular design and structural features of innovative HPPD inhibitors are reviewed to guide the development of new HPPD inhibitors possessing an enhanced biological efficacy.

Predicting Peptide Permeability Across Diverse Barriers: A Systematic Investigation.

Peptide-based therapeutics hold immense promise for the treatment of various diseases. However, their effectiveness is often hampered by poor cell membrane permeability, hindering targeted intracellular delivery and oral drug development. This study addressed this challenge by introducing a novel graph neural network (GNN) framework and advanced machine learning algorithms to build predictive models for peptide permeability. Our models offer systematic evaluation across diverse peptides (natural, modified, linear and cyclic) and cell lines [Caco-2, Ralph Russ canine kidney (RRCK) and parallel artificial membrane permeability assay (PAMPA)]. The predictive models for linear and cyclic peptides in Caco-2 and RRCK cell lines were constructed for the first time, with an impressive coefficient of determination (R2) of 0.708, 0.484, 0.553, and 0.528 in the test set, respectively. Notably, the GNN framework behaved better in permeability prediction with larger data sets and improved the accuracy of cyclic peptide prediction in the PAMPA cell line. The R2 increased by about 0.32 compared with the reported models. Furthermore, the important molecular structural features that contribute to good permeability were interpreted; the influence of cell lines, peptide modification, and cyclization on permeability were successfully revealed. To facilitate broader use, we deployed these models on the user-friendly KNIME platform (https://github.com/ifyoungnet/PharmPapp). This work provides a rapid and reliable strategy for systematically assessing peptide permeability, aiding researchers in drug delivery optimization, peptide preselection during drug discovery, and potentially the design of targeted peptide-based materials.

Role of WAVE3 as an of actin binding protein in the pathology of triple negative breast cancer.

Breast cancer, a prevalent global health concern, has sparked extensive research efforts, particularly focusing on triple negative breast cancer (TNBC), a subtype lacking estrogen receptor (ER), progesterone receptor, and epidermal growth factor receptor. TNBC's aggressive nature and resistance to hormone-based therapies heightens the risk of tumor progression and recurrence. Actin-binding proteins, specifically WAVE3 from the Wiskott-Aldrich syndrome protein (WASP) family, have emerged as major drivers in understanding TNBC biology. This review delves into the intricate molecular makeup of TNBC, shedding light on actin's fundamental role in cellular processes. Actin, a structural element in the cytoskeleton, regulates various cellular pathways essential for homeostasis. Its dynamic nature enables functions such as cell migration, motility, intracellular transport, cell division, and signal transduction. Actin-binding proteins, including WAVE3, play pivotal roles in these processes. WAVE3, a member of the WASP family, remains the focus of this review due to its potential involvement in TNBC progression. While actin-binding proteins are studied for their roles in healthy cellular cycles, their significance in TNBC remains underexplored. This review aims to discuss WAVE3's impact on TNBC, exploring its molecular makeup, functions, and significance in tumor progression. The intricate structure of WAVE3, featuring elements like the verprolin-cofilin-acidic domain and regulatory elements, plays a crucial role in regulating actin dynamics. Dysregulation of WAVE3 in TNBC has been linked to enhanced cell migration, invasion, extracellular matrix remodeling, epithelial-mesenchymal transition, tumor proliferation, and therapeutic resistance. Understanding the role of actin-binding proteins in cancer biology has potential clinical implications, making them potential prognostic biomarkers and promising therapeutic targets. The review emphasizes the need for further research into actin-binding proteins' clinical applications, diagnostic value, and therapeutic interventions. In conclusion, this comprehensive review explores the complex interplay between actin and actin-binding proteins, with special emphasis on WAVE3, in the context of TNBC. By unraveling the molecular intricacies, structural characteristics, and functional significance, the review paves the way for future research directions, clinical applications, and potential therapeutic strategies in the challenging landscape of TNBC.

The perception interaction of complex fruits aroma system: Including binary, ternary, quaternary, and with different chain length, functional groups and substituent positions compounds

The perceptual interactions between key aroma compounds (binary, ternary, and quaternary) of fruits were comprehensively evaluated using thresholds, odor activity values, Feller's additive model (S-curve), σ-τ diagram, and U model. Meanwhile, support vector machine (SVM) was initially introduced to evaluate and compare the 5 methods for selecting the most appropriate approach for investigating fruits aroma interaction. Finally, the effects of aroma molecular structure characteristics (chain length, functional group and substituent site) on the interaction was investigated. The results showed that S-curve, σ-τ diagram and U model are suitable for the binary and ternary systems, and σ-τ diagram and U model are suitable for quaternary systems. Furthermore, the functional groups strongly (P < 0.05) influenced the perception interactions. Especially, the greater the difference in carbon chain length, the more significant the synergistic effect of aldehydes and alcohols with similar chains, and the substituent site had no significant effect on aroma interactions.