Development of nano-delivery systems for loaded bioactive compounds: using molecular dynamics simulations.

Over the past decade, a remarkable surge in the development of functional nano-delivery systems loaded with bioactive compounds for healthcare has been witnessed. Notably, the demanding requirements of high solubility, prolonged circulation, high tissue penetration capability, and strong targeting ability of nanocarriers have posed interdisciplinary research challenges to the community. While extensive experimental studies have been conducted to understand the construction of nano-delivery systems and their metabolic behavior in vivo, less is known about these molecular mechanisms and kinetic pathways during their metabolic process in vivo, and lacking effective means for high-throughput screening. Molecular dynamics (MD) simulation techniques provide a reliable tool for investigating the design of nano-delivery carriers encapsulating these functional ingredients, elucidating the synthesis, translocation, and delivery of nanocarriers. This review introduces the basic MD principles, discusses how to apply MD simulation to design nanocarriers, evaluates the ability of nanocarriers to adhere to or cross gastrointestinal mucosa, and regulates plasma proteins in vivo. Moreover, we presented the critical role of MD simulation in developing delivery systems for precise nutrition and prospects for the future. This review aims to provide insights into the implications of MD simulation techniques for designing and optimizing nano-delivery systems in the healthcare food industry.

Sequential Separation of Linear, Mono-, and Di-Branched Hexane Isomers on a Robust Coordination Polymer with Nonbonding Flexibility.

Efficient separation of hexane isomers is a crucial process for upgrading gasoline. Herein, the sequential separation of linear, mono-, and di-branched hexane isomers by a robust stacked 1D coordination polymer termed as Mn-dhbq ([Mn(dhbq)(H2 O)2 ], H2 dhbq = 2,5-dihydroxy-1,4-benzoquinone) is reported. The interchain space of the activated polymer is of optimal aperture size (5.58 Å) that could exclude 2,3-dimethylbutane, while the chain structure can discriminate n-hexane with high capacity (1.53 mmol g-1 at 393 K, 6.67 kPa) by high-density open metal sites (5.18 mmol g-1 ). With the temperature- and adsorbate-dependent swelling of interchain spaces, the affinity between 3-methylpentane and Mn-dhbq can be deliberately controlled from sorption to exclusion, and thus a complete separation of ternary mixture can be achieved. Column breakthrough experiments confirm the excellent separation performance of Mn-dhbq. The ultrahigh stability and easy scalability further highlight the application prospect of Mn-dhbq for separation of hexane isomers.

Hybrid Hydrogen-Bonded Organic Frameworks: Structures and Functional Applications.

As a new class of porous crystalline materials, hydrogen-bonded organic frameworks (HOFs) assembled from building blocks by hydrogen bonds have gained increasing attention. HOFs benefit from advantages including mild synthesis, easy purification, and good recyclability. However, some HOFs transform into unstable frameworks after desolvation, which hinders their further applications. Nowadays, the main challenges of developing HOFs lie in stability improvement, porosity establishment, and functionalization. Recently, more and more stable and permanently porous HOFs have been reported. Of all these design strategies, stronger charge-assisted hydrogen bonds and coordination bonds have been proven to be effective for developing stable, porous, and functional solids called hybrid HOFs, including ionic and metallized HOFs. This Review discusses the rational design synthesis principles of hybrid HOFs and their cutting-edge applications in selective inclusion, proton conduction, gas separation, catalysis and so forth.

Effects of Ultra-High Pressure on Endogenous Enzyme Activities, Protein Properties, and Quality Characteristics of Shrimp (Litopenaeus vannamei) during Iced Storage.

The present study aimed to explore the effects of ultra-high pressure (UHP) on the cathepsin (B, D, H, and L) activities, protein oxidation, and degradation properties as well as quality characteristics of iced shrimp (Litopenaeus vannamei). Fresh shrimps were vacuum-packed, treated with UHP (100-500 MPa for 5 min), and stored at 0 °C for 15 days. The results showed that the L* (luminance), b* (yellowness), W (whiteness), ΔE (color difference), hardness, shear force, gumminess, chewiness, and resilience of shrimp were significantly improved by UHP treatment. Moreover, the contents of surface hydrophobicity, myofibril fragmentation index (MFI), trichloroacetic acid (TCA)-soluble peptides, carbonyl, dityrosine, and free sulfhydryl of myofibrillar protein (MP) were significantly promoted by UHP treatment. In addition, UHP (above 300 MPa) treatment enhanced the mitochondrial membrane permeability but inhibited the lysosomal membrane stability, and the cathepsin (B, D, H, and L) activities. UHP treatment notably inhibited the activities of cathepsins, delayed protein oxidation and degradation, as well as texture softening of shrimp during storage. Generally, UHP treatment at 300 MPa for 5 min effectively delayed the protein and quality deterioration caused by endogenous enzymes and prolonged the shelf life of shrimp by 8 days.

Shell-like Xenon Nano-Traps within Angular Anion-Pillared Layered Porous Materials for Boosting Xe/Kr Separation.

Adsorptive separation of xenon (Xe) and krypton (Kr) is a promising technique but remains a daunting challenge since they are atomic gases without dipole or quadruple moments. Herein we report a strategy for fabricating angular anion-pillared materials featuring shell-like Xe nano-traps, which provide a cooperative effect conferred by the pore confinement and multiple specific interactions. The perfect permanent pore channel (4-5 Å) of Ni(4-DPDS)2 MO4 (M=Cr, Mo, W) can host Xe atoms efficiently even at ultra-low concentration (400 ppm Xe), showing the second-highest selectivity of 30.2 in Ni(4-DPDS)2 WO4 and excellent Xe adsorption capacity in Ni(4-DPDS)2 CrO4 (15.0 mmol kg-1 ). Crystallography studies and DFT-D calculations revealed the energy favorable binding sites and angular anions enable the synergism between optimal pore size and polar porosity for boosting Xe affinity. Dynamic breakthrough experiments demonstrated three MOFs as efficient adsorbents for Xe/Kr separation.

Theoretical Study of Acetic Acid Association Based on Hydrogen Bonding Mechanism.

Combining molecular dynamics (MD) and quantum chemistry (QM) simulation, the association mechanisms of acetic acid (AA) systems were examined. DFT methods were proposed to compare the hydrogen-bonding energies of variable acetic acid dimers and definitely provided the stable dimers configuration. Geometry parameters of dimers were also obtained by QM calculations, which were taken as the characteristic criteria for further MD analysis. Proportion of different acetic acid dimers in gas phase was obtained by Radial distribution function (RDF) analysis, and cyclic dimer with two O1-Ho hydrogen bonds was demonstrated as the most stable structure. While in the more complex liquid phase, the linear chain form was proved to be the most stable one. Furthermore, in the acetic acid-crotonaldehyde solution, the association configuration of acetic acid changed from the linear chain form to the cyclic dimer structure as the acetic acid concentration decreased gradually. This result would be significant for the chemical separation process of acetic acid-crotonaldehyde solutions.

Updated incidence rates and risk factors of esophageal cancer in Nan'ao Island, a coastal high-risk area in southern China.

Esophageal cancer (EC) is one of the most common cancers in China. The purpose of this study was to investigate the updated incidence rates and risk factors of EC in Nan'ao Island, where the EC incidence rate was chronically the highest in southern China. To calculate the annual incidence rate, data on 338 EC cases from Nan'ao Cancer Registry system diagnosed during 2005-2011 were collected. A case-control study was conducted to explore the EC risk factors. One hundred twenty-five alive EC patients diagnosed during 2005-2011 and 250 controls were enrolled into the case-control study. A pre-test questionnaire on demography, dietary factors, drinking water treatment, and behavioral factors was applied to collect information of all participants. The average EC incidence rates during 2005-2011 were 66.09/105, 94.62/105, 36.83/105 for both genders, males and females, respectively, in Nan'ao Island. The EC incidence rate in males was 2.40- to 4.55-fold higher than that in females in the period from 2006 to 2011 (P < 0.05). Considering the onset age, males tend to be much younger than females and reached peak incidence rate at a younger age (P < 0.05). Drinking water treatment by filter (odds ratio [OR] = 0.28, 95% confidence interval [95% CI] = 0.13-0.58) and fruit consumption (OR = 0.55, 95% CI = 0.32-0.94) reduced the risk for EC. On the contrary, the pickled vegetables consumption (OR = 2.64, 95% CI = 1.46-4.76) and liquor drinking (OR = 2.32, 95% CI = 1.21-4.44) increased the risk for EC. These results may be of importance for future research on EC etiology and prevention strategies.

Theoretical study on formation mechanism of acetic acid associating configurations and their distributions under saturated conditions.

CONTEXT: The vapor-liquid equilibrium (VLE) properties of acetic acid systems generally behave strong non-ideality due to the associating interaction among acetic acid molecules. Theoretical study of the associating mechanism will provide guidance for the VLE property prediction, which is crucial for the designing on the separation process of the acetic acid systems. In this work, the association conformers and their distribution on acetic acid molecules in saturated gas and liquid phase were firstly studied. The proportions of the acetic acid monomer and multimers were obtained, which will contribute to the foundation for the vapor-liquid equilibrium simulations. The association mechanism on acetic acid molecules was then investigated by comparing among the structures and non-bonded interaction energies of different dimers. The structure of the cyclic dimer containing two OC-HO hydrogen bonds, may be found probably when acetic acid molecules approached. Electronic properties of different acetic acid dimers showed that the electrons around carbonyl oxygen atoms were deflected by the attraction of hydrogen atoms in the other molecule, which polarized the acetic acid molecules when the hydrogen bonds between acetic acid molecules were formed, providing theoretical basis for the polarized acetic acid molecular model. METHODS: In this work, the molecular dynamics (MD) simulations and DFT calculations were conducted through the software GROMACS and Gaussian 09, respectively. For the MD simulations, the OPLS-AA force field was used as the atomic force field, with the cubic simulation cells constructed by Packmol program. For the DFT calculations, the M06-2X functional was employed for the optimization of the associating structures with the 6-311G** basis sets. Hydrogen bonding energies of dimers were corrected for the basis set superposition error (BSSE) and the deformation energies of monomers. Furthermore, the energy decomposition analysis was conducted at DFT/M06-2X/def-tzp level by the ADF software, and the wave function analysis was conducted by the Multiwfn software including the atom in molecule (AIM) topology analysis, the electronic potential analysis, and the electron density difference analysis.

Construction of hyaluronic acid-functionalized magnolol nanoparticles for ulcerative colitis treatment.

Oral targeted anti-inflammatory drugs have garnered significant interest in treating ulcerative colitis (UC) due to their potential in reducing medical costs and enhancing treatment efficacy. Magnolol (Mag), a natural anti-inflammatory compound, has demonstrated protective effects against UC. However, its application as an alternative therapeutic agent for UC is limited by poor gastrointestinal stability and inadequate accumulation at inflamed colonic lesions. This study introduces a novel nanoparticle (NPs) formulation based on Mag, functionalized with hyaluronic acid (HA) for targeted UC therapy. Bovine serum albumin (BSA) was modified with 2-thiamine hydrochloride to synthesize BSA·SH. Thiol-ene click reaction with Mag led to the formation of BSA·SH-Mag NPs, which were further modified with HA through dehydration condensation, regular spherical inflammation-targeting HA-BSA·SH-Mag nanoparticles with a charge of -23.6 mV and a particle size of 403 ± 4 nm were formed. In vitro studies revealed significant macrophage targeting and enhanced uptake by colon epithelial cells. Oral administration of HA-BSA·SH-Mag facilitated colon mucosal barrier repair by modulating pro-inflammatory cytokines (TNF-α, IL-6, IL-1ß), anti-inflammatory cytokines (IL-10), and tight junction proteins (ZO-1, Claudin, Occludin). Crucially, HA-BSA·SH-Mag was found to inhibit the JAK2/STAT3/NF-κB signaling pathway, reducing DSS-induced colon tissue inflammation. This research provides valuable insights into the oral use of natural compounds in UC therapy, highlighting the therapeutic potential of HA-BSA·SH-Mag NPs.

Construction of Magnolol Nanoparticles for Alleviation of Ethanol-Induced Acute Gastric Injury.

Ethanol (EtOH) has been identified as a potential pathogenic factor in gastric ulcer development primarily due to its association with gastric injury and excessive production of reactive oxygen species. Magnolol (Mag), the principal active compound in Magnolia officinalis extract, is well studied for its notable anti-inflammatory and antioxidant properties. However, its limited solubility, propensity for agglomeration, and low absorption and utilization rates significantly restrict its therapeutic use. This study aims to overcome these challenges by developing a Mag nanoparticle system targeting the treatment and prevention of EtOH-induced gastric ulcers in mice. Utilizing a click chemistry approach, we successfully synthesized this system by reacting thiolated bovine serum albumin (BSA·SH) with Mag. The in vitro analysis revealed effective uptake of the BSA·SH-Mag nanoparticle system by human gastric epithelial cells (GES-1), showcasing its antioxidant and anti-inflammatory capabilities. Additionally, BSA·SH-Mag exhibited gradual disintegration and release in simulated gastric fluid, resulting in a notable reduction of oxidative stress in gastric tissues and mucosal tissue repair and effectively reducing inflammatory expression. Furthermore, BSA·SH-Mag attenuated EtOH-induced gastric inflammation by decreasing the level of NOX4 protein expression and augmenting the level of Nrf2 protein expression. In conclusion, our findings indicate that BSA·SH-Mag represents a promising candidate as an oral therapeutic for gastric ulcer treatment.

High Internal Phase Emulsions Stabilized with Ultrasound-Modified Spirulina Protein for Curcumin Delivery.

Spirulina protein (SP) is recognized as a nutritious edible microbial protein and holds potential as a natural emulsifier. Due to the inherent challenges SP faces in stabilizing high internal phase emulsions (HIPEs), ultrasonic techniques were utilized for modification. Noticeable alterations in the structural and functional properties of SP were observed following ultrasonic treatment at various power levels (0, 100, 300, and 500 W). Ultrasound treatment disrupted non-covalent interactions within the protein polymer structure, leading to the unfolding of molecular structures and the exposure of hydrophobic groups. Importantly, the particle size of SP was reduced the most at an ultrasonic power of 300 W, and the three-phase contact angle reached its peak at 84.3°. The HIPEs stabilized by SP modified with 300 W ultrasonication have high apparent viscosity and modulus values and strong storage stability under different environmental conditions. Additionally, the encapsulation of curcumin in HIPEs led to improved retention of curcumin across various settings. The bioavailability increased to 35.36, which is 2.8 times higher than the pure oil. These findings suggest that ultrasound-modified SP is a promising emulsifier for HIPEs, and is expected to encapsulate hydrophobic nutrients such as curcumin more effectively.

Biocompatible hydrophobic cross-linked cyclodextrin-based metal-organic framework as quercetin nanocarrier for enhancing stability and controlled release.

Cyclodextrin-based metal-organic framework (CD-MOF) has been widely used in various delivery systems due to its excellent edibility and high drug loading capacity. However, its typically bulky size and high brittleness in aqueous solutions pose significant challenges for practical applications. Here, we proposed an ultrasonic-assisted method for rapid synthesis of uniformly-sized nanoscale CD-MOF, followed by its hydrophobic modification through ester bond cross-linking (Nano-CMOF). Proper ultrasound treatment effectively reduced particle size to nanoscale (393.14 nm). Notably, carbonate ester cross-linking method significantly improved water stability without altering its cubic shape and high porosity (1.3 cm3/g), resulting in a retention rate exceeding 90% in various media. Furthermore, the loading of quercetin did not disrupt cubic structure and showcased remarkable storage stability. Nano-CMOF achieved controlled release of quercetin in both aqueous environments and digestion. Additionally, Nano-CMOF demonstrated exceptional antioxidant (free radical scavenging 82.27%) and biocompatibility, indicating its significant potential as novel nutritional delivery systems in food and biomedical fields.

Complete separation of benzene-cyclohexene-cyclohexane mixtures via temperature-dependent molecular sieving by a flexible chain-like coordination polymer.

The separation and purification of C6 cyclic hydrocarbons (benzene, cyclohexene, cyclohexane) represent a critically important but energy intensive process. Developing adsorptive separation technique to replace thermally driven distillation processes holds great promise to significantly reduce energy consumption. Here we report a flexible one-dimensional coordination polymer as an efficient adsorbent to discriminate ternary C6 cyclic hydrocarbons via an ideal molecular sieving mechanism. The compound undergoes fully reversible structural transformation associated with removal/re-coordination of water molecules and between activated and hydrocarbon-loaded forms. It exhibits distinct temperature- and adsorbate-dependent adsorption behavior which facilitates the complete separation of benzene, cyclohexene and cyclohexane from their binary and ternary mixtures, with the record-high uptake ratios for C6H6/C6H12 and C6H10/C6H12 in vapor phase and highest binary and ternary selectivities in liquid phase. In situ infrared spectroscopic analysis and ab initio calculations provide insight into the host-guest interactions and their effect on the preferential adsorption and structural transformation.

Construction of diallyltrisulfide nanoparticles for alleviation of ethanol-induced acute gastric injury.

Gastric ulcer, a significant health issue characterized by the degradation of the gastric mucosa, often arises from excessive gastric acid secretion and poses a challenge in current medical treatments due to the limited efficacy and side effects of first-line drugs. Addressing this, our study develops a novel therapeutic strategy leveraging gas therapy, specifically targeting the release of hydrogen sulfide (H2S) in the treatment of gastric ulcers. We successfully developed a composite nanoparticle, named BSA·SH-DATS, through a two-step process. Initially, bovine serum albumin (BSA) was sulfhydrated to generate BSA·SH nanoparticles via a mercaptosylation method. Subsequently, these nanoparticles were further functionalized by incorporating diallyltrisulfide (DATS) through a precise Michael addition reaction. This sequential modification resulted in the creation of BSA·SH-DATS nanoparticles. Our comprehensive in vitro and in vivo investigations demonstrate that these nanoparticles possess an exceptional ability for site-specific action on gastric mucosal cells under the controlled release of H2S in response to endogenous glutathione (GSH), markedly diminishing the production of pro-inflammatory cytokines, thereby alleviating inflammation and apoptosis. Moreover, the BSA·SH-DATS nanoparticles effectively regulate critical inflammatory proteins, including NF-κB and Caspase-3. Our study underscores their potential as a transformative approach for gastric ulcer treatment.

Temperature-dependent molecular sieving of fluorinated propane/propylene mixtures by a flexible-robust metal-organic framework.

The electronics industry necessitates highly selective adsorption separation of hexafluoropropylene (C3F6) from perfluoropropane (C3F8), which poses a challenge due to their similar physiochemical properties. In this work, we present a microporous flexible-robust metal-organic framework (Ca-tcpb) with thermoregulatory gate opening, a rare phenomenon that allows tunable sieving of C3F8/C3F6. Remarkably, the temperature-dependent adsorption behavior enhances the discrimination between the larger C3F8 and the smaller C3F6, resulting in unprecedented C3F6/C3F8 selectivity (over 10,000) compared to other well-known porous materials at an optimal temperature (298 K). Dynamic breakthrough experiments demonstrate that high-purity C3F8 (over 99.999%) could be obtained from a C3F6/C3F8 (10:90) mixture under ambient conditions. The unique attributes of this material encompass exceptional adsorption selectivity, remarkable structural stability, and outstanding separation performance, positioning it as a highly promising candidate for C3F6/C3F8 separation. Single-crystal structural analysis of C3F6-loaded Ca-tcpb and theoretical calculations elucidate the host-guest interaction via multiple intermolecular interactions.

Multifunctional gallic acid self-assembled hydrogel for alleviation of ethanol-induced acute gastric injury.

Ethanol-induced acute gastric injury is a prevalent type of digestive tract ulcer, yet conventional treatments strategies frequently encounter several limitations, such as poor bioavailability, degradation of enzymes and adverse side effects. Gallic acid (GA), a natural compound extracted from dogwood, has demonstrated potential protective effects in mitigating acute gastric injury. However, its poor stability and limited bioavailability have restricted applications in vivo. To address these issues, we report a hydrogel constructed only by gallic acid with high bioavailability for alleviation of gastric injury. Molecular dynamic simulation studies revealed that the self-assembly of GA into hydrogel was predominantly attributed to π-π and hydrogen bonds. After assembling, the GA hydrogel exhibits superior anti-oxidative stress, anti-apoptosis and anti-inflammatory properties compared with free GA. As anticipated, in vitro experiments demonstrated that GA hydrogel possessed the remarkable ability to promote the proliferation of GES-1 cells, and alleviates apoptosis and inflammation caused by ethanol. Subsequent in vivo investigation further confirmed that GA hydrogel significantly alleviated ethanol-triggered acute gastric injury. Mechanistically, GA hydrogel treatment enhanced the antioxidant capacity, reduced oxidative stress while simultaneously suppressing the secretion of pro-inflammatory cytokines and reduced the production of pro-apoptotic proteins during the process of gastric injury. Our finding suggest that this multifunctional GA hydrogel is a promising candidate for gastric injury, particularly in cases of ethanol-induced acute gastric injury.

Self-assembly of chlorogenic acid into hydrogel for accelerating wound healing.

Wound healing remains a considerable challenge due to its complex inflammatory microenvironment. Developing novel wound dressing materials with superior wound repair capabilities is highly required. However, conventional dressing hydrogels for wound healing are often limited by their complex cross-linking, high treatment costs, and drug-related side effects. In this study, we report a novel dressing hydrogel constructed only by the self-assembly of chlorogenic acid (CA). Molecular dynamic simulation studies revealed the formation of CA hydrogel was mainly through non-covalent interactions, such as π-π and hydrogen bond. Meanwhile, CA hydrogel exhibited superior self-healing, injectability, and biocompatibility properties, making it a promising candidate for wound treatment. As expected, in vitro experiments demonstrated that CA hydrogel possessed remarkable anti-inflammatory activity, and its ability to promote the generation of microvessels in HUVEC cells, as well as the promotion of microvessel formation in HUVEC cells and proliferation of HaCAT cells. Subsequent in vivo investigation further demonstrated that CA hydrogel accelerated wound healing in rats through regulating macrophage polarization. Mechanistically, the CA hydrogel treatment enhanced the closure rate, collagen deposition, and re-epithelialization while simultaneously suppressing the secretion of pro-inflammatory cytokines and increasing the production of CD31 and VEGF during the wound healing process. Our findings indicate that this multifunctional CA hydrogel is a promising candidate for wound healing, particularly in cases of impaired angiogenesis and inflammatory responses.

Supramolecular Assembly of One-Dimensional Coordination Polymers for Efficient Separation of Xenon and Krypton.

Efficient separation and purification of xenon (Xe) from krypton (Kr) represent an industrially crucial but challenging process. While the adsorption-based separation of these atomic gases represents an energy-efficient process, achieving highly selective adsorbents remains a difficult task. Here, we demonstrate a supramolecular assembly of coordination polymers, termed as M(II)-dhbq (M = Mg, Mn, Co, and Zn; dhbq = 2,5-dihydroxy-1,4-benzoquinone), with high-density open metal sites (5.3 nm-3) and optimal pore size (5.5 Å), which are able to selectively capture Xe among other chemically inert gases including Kr, Ar, N2, and O2. Among M(II)-dhbq materials, Mn-dhbq exhibits the highest Xe uptake capacity of 3.1 mmol/g and a Xe/Kr selectivity of 11.2 at 298 K and 1.0 bar, outperforming many state-of-the-art adsorbents reported so far. Remarkably, the adsorption selectivity of Mn-dhbq for Xe/O2, Xe/N2, and Xe/Ar at ambient conditions reaches as high as 70.0, 139.3, and 64.0, respectively. Direct breakthrough experiments further confirm that all M(II)-dhbq materials can efficiently discriminate Xe atoms from other inert gases. It is revealed from the density functional theory calculations that the strong affinity between Xe and the coordination polymer is mainly attributed to the polarization by open metal sites.

Helical-Like Assembly of Nateglinide as Coating for Oral Delivery of Insulin and Their Synergistic Prevention of Diabetes Mellitus.

Oral delivery of antidiabetic active components promises to free millions of people from daily suffering who require routine injections. However, oral insulin (Ins) and other short-acting compounds such as nateglinide (NG) in harsh gastrointestinal tract still face great challenging, including low bioavailability, and rapid elimination. In this study, inspired by the self-assembly of phenylalanine-based peptides in nature, it is showed that NG a small phenylalanine derivative, assembles into left-handed helical nanofibers in the presence of Ca2+ . These helical NG nanofibers functioned as a coating layer on the surface of Ca2+ -linked alginate (Alg) microgels for the effective encapsulation of Ins. As expected, the sustained release and prolonged circulation of Ins and NG from the Ins-loading Alg/NG microgels (Ins@Alg/NG) in the intestinal tract synergistically maintain a relatively normal blood glucose level in streptozotocin-induced diabetic mice after oral administration of Ins@Alg/NG. This further confirms that Ins@Alg/NG ameliorated Ins resistance mainly through activating Insreceptor substrate 1 (IRS1), protein kinase B (AKT), and AMP-activated protein kinase (AMPK), as well as by repressing glycogen synthase kinase-3ß (GSK-3ß). The strategy of using the assembly of NG as a coating achieves the oral delivery of insulin and showcases a potential for the treatment of diabetes.

Characterization of the synergistic inhibitory effect of cyanidin-3-O-glucoside and catechin on pancreatic lipase.

This study aimed to identify novel pancreatic lipase (PL) inhibitors using affinity ultrafiltration combined with spectroscopy and molecular docking. Cyanidin-3-O-glucoside (C3G; IC50: 0.268 mg/mL) and catechin (IC50: 0.280 mg/mL) were shown to be potent PL inhibitors extracted from black rice and adzuki bean coat extracts. Isobologram analysis revealed that the combined use of C3G and catechin at a ratio of 2:3 had a remarkable synergistic effect (IC50 of the mixture: 0.201 mg/mL). The inhibitory mechanism of C3G-catechin mixture was of mixed type. The C3G-catechin mixture had a great impact on PL secondary structures. Molecular docking analysis further demonstrated that these polyphenols formed hydrophobic interactions and hydrogen bonds with amino acid residues in the binding pocket of PL. Collectively, C3G and catechin were shown to inhibit PL in a synergistic manner and can be potentially used for the development of food supplements for obesity prevention.