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Details of the interaction between MY and HSA.

The interaction mechanism of montelukast sodium and HSA was characterized using spectroscopic and computer methods.

Low-cost Prussian blue analogs (PBAs) have attracted great attentions as a group of promising cathodes for sodium-ion batteries (SIBs) due to their tailorable and open frameworks which endue the possibility of ultrahigh Na+ diffusion kinetics. Herein, a unique discharging plateau elevation was firstly determined in the iron hexacyanoferrate. The synergy between the crystal field and ligand field stabilization energy in the OH-coordinated Fe sites lowers the activation energy barrier of low-spin Fe, thus inducing the intercalation pseudocapacitance. Furthermore, we prove that the Na+ storage mechanism of high-spin Fe redox reaction features an ion–diffusion behavior while the low-spin Fe redox reaction shows a pseudocapacitance behavior. Benefitting from the improved ionic diffusivity in intercalation pseudocapacitance, the full cell achieves an outstanding rate performance and long-term cycling stability of over 3000 cycles at 500 mA g−1. It is expected that manipulating Fe redox kinetics of the PBAs through inducing special coordinated groups could be a new pathway towards the design of practical high-voltage SIBs.

The surface feature of solid electrolytes fundamentally governs their own physical properties and significantly affects the interaction with the electrode materials. The evaluation of interfacial contact between the electrolyte and the metallic anode is largely relied on the macroscopic contact angle measurement, which is influenced by the intrinsic wettability and the microstructure of the electrolyte. In this work, the surface chemistry of the solid electrolyte is first regulated via facile thermal treatments. Then, scanning probe microscopy (SPM)-based techniques are comprehensively adopted to study the interaction between the electrolyte and metallic anode at the nanoscale. By manipulating the overpotential applied on the SPM tip, the mobile sodium ions at the subsurface of the solid electrolyte can be extracted toward the surface, and the eventual topography of the products is deliberately correlated with the sodium wettability. In this context, the impact of surface treatment on the sodium wettability of the surface layer is systematically evaluated based on the topographic evolution at the nanoscale. Furthermore, the local electrochemical reaction dynamics is revealed by correlating the surface ionic activity and current-voltage (I-V) curves. This work presents a new methodology to effectively evaluate the sodium wettability of the solid electrolyte, and these findings can provide meaningful implications to the surface engineering of ceramic electrolytes for high-performance solid-state batteries.

Lentinan is a natural β–glucan with various bioactivities and is combined with chemotherapy drugs for cancer treatment. Regorafenib is an oral multi-kinase inhibitor approved by FDA for treatment of metastatic colorectal cancer, advanced hepatocellular carcinoma, and metastatic gastrointestinal stromal tumors. Regorafenib has poor water solubility and multiple toxicities. We report drug–drug nanosuspensions of regorafenib and lentinan. Results of dynamic light scattering and scanning electron microscopy showed that the mean particle size of the regorafenib–lentinan nanosuspensions was approximately 200 nm and was uniformly distributed. Transmission electron microscopy findings indicated that lentinan stabilized the nanosuspensions by steric manner. Hydrogen bonds and hydrophobic interactions were found between regorafenib and lentinan by molecular dynamics simulation. The results of cytotoxicity assay and pharmacokinetics study in rats showed that the regorafenib–lentinan nanosuspensions reduced the toxicity and enhanced the in vitro anticancer activity and oral bioavailability of regorafenib. Lentinan as a natural stabilizer has the potential using for drug nanosuspensions. Drug–drug nanosuspensions are a new form of combination therapies that can reduce the number of drugs taken by patients and improve their compliance.

Dendrite growth under large current density is the key intrinsic issue impeding a wider application of Li metal anodes. Previous studies mainly focused on avoiding dendrite growth by building an additional interface layer or surface modification. However, the mechanism and factors affecting dendrite growth for Li metal anodes are still unclear. Herein, we analyze the causes for dendrite growth, which leads us to suggest three-dimensional (3D) metal anodes as a promising approach to overcome the dendrite issues. A 3D composite Li anode was prepared from renewable carbonized wood doped with Sn to demonstrate its superior electrochemical performance compared with Li foils. The anode was cycled at various current densities from 0.1 to 10 mA cm-2 for five cycles at each current density, displaying low overpotential compared with conventional Li foils. Long galvanostatic cycling at 1 mA cm-2 for 1000 h and at 2 mA cm-2 for 500 h was achieved without dendrite growth. Further analysis reveals that the 3D structure facilitates surface diffusion by increasing the surface area from 5.23 × 10-3 m2 g-1 (Li foil) to 2.64 m2 g-1 and by creating nanoscale separation walls. The tin alloying effectively prevents non-uniform lithium plating by creating abundant nucleation centers. Additionally, suitable alloying elements for a wider range of 3D Li anodes have been identified from density functional theory calculations.

Hemoperfusion has become the third-generation treatment strategy for patients suffering from hyperbilirubinemia, but adsorbents used for bilirubin removal mostly face intractable problems, such as unsatisfactory adsorption performance and poor hemocompatibility. Metal–organic frameworks (MOFs) are promising adsorbents for hemoperfusion due to their high specific surface areas and easily modified organic ligands. However, their microporous properties and separation have hampered their application. Here, a novel hierarchical core–shell nanoplatform (named Double-PEG) with tailored binding sites and pore sizes based on Fe3O4@C and Uio66-NH2 was constructed. Notably, Double-PEG showed excellent bilirubin uptake of up to 1738.30 mg g−1 and maintained excellent bilirubin removal efficiency in simulated biological solutions. A study on the adsorption mechanism showed that the adsorption of Double-PEG towards bilirubin tended to be chemical adsorption and in accordance with the Langmuir model. Besides, the good separability, recyclability, cytotoxicity and hemocompatibility of Double-PEG show great potential in hemoperfusion therapy. The finding of this study may provide a novel insight into the application of MOF materials in the field of hemoperfusion.

In this study, a novel carboxymethyl functionalized β-cyclodextrin-modified graphene oxide (CM-β-CD-GO) adsorbent was designed and fabricated. The CM-β-CD-GO was applied to remove methylene blue (MB) from aqueous solutions. The adsorption mechanism was discussed in detail through the study of pH effect, kinetics, and isotherm models. The adsorption of CM-β-CD-GO for MB displayed high removal rates at the pH range of 6.0–10.0, and the removal efficiency is over 90% within 20 minutes. The pseudo-second-order model could well describe the kinetic process of MB adsorption, and the adsorption was determined by the multi-step process. The maximum uptake capability of CM-β-CD-GO towards MB was 245.70 mg g-1 at 25℃according to Langmuir isotherm model. A possible adsorption mechanism that electrostatic attraction, π-π interaction, and host-guest supramolecular interactions supported MB adsorption was proposed. The adsorption capacity of CM-β-CD-GO showed no significant change after five cycles. The structure and morphology of CM-β-CD-GO were characterized by XPS, FT-IR, TGA, PXRD, AFM, SEM, zeta (ζ) potential determination, and Raman spectroscopy. This work provides valuable information for the design of novel adsorbents that specifically and efficiently adsorb cationic dyes contaminants.

In hunting for safe and cost-effective materials for post-Li-ion energy storage, the design and synthesis of high-performance solid electrolytes (SEs) for all-solid-state batteries are bottlenecks. Many issues associated with chemical stability during processing and storage and use of the SEs in ambient conditions need to be addressed. Now, the effect of water as well as oxyhdryl group (. OH) on NaBi3 O4 Cl2 are investigated by evaluating ionic conductivity. The presence of water and . OH results in an increase in ionic conductivity of NaBi3 O4 Cl2 owing to diffusion of H2 O into NaBi3 O4 Cl2 , partially forming binding . OH through oxygen vacancy repairing. Ab initio calculations reveal that the electrons significantly accumulate around . OH and induce a more negative charge center, which can promote Na+ hopping. This finding is fundamental for understanding the essential role of H2 O in halide-based SEs and provides possible roles in designing water-insensitive SEs through control of defects.

HER2+ breast cancer is highly aggressive and proliferative even after multiple chemotherapy regimens. At present, the available clinical treatment duration of chemotherapeutic agents is limited by severe toxicity to noncancerous tissues, which are attributed to insufficient targeting. Here, we designed an active-targeted and pH-responsive liposome to improve the treatment. The ideas were as follows: (1) using liposome as a nano-delivery system for HER2 inhibitor (lapatinib; LAP) to reduce the toxicity; (2) modifying the capsule with T7 peptide for specific targeted delivery to the tumor cells, and (3) enabling the capsule with the pH-sensitive ability and triggering sustained drug release at extracellular weakly acidic microenvironment to emerge toxicity in tumors and to improve curative effects. It was found that T7 peptide-modified pH-sensitive liposome (T7-LP) was more effective and safer than free drug and unmodified liposome, and reduced drug-induced side effects and noncancerous toxicity. These results support the application potential of T7-LP in improving the efficacy of LAP in HER2+ breast cancer treatment. It might be a novel LAP formulation as a clinical agent.

Ertugliflozin is a potent and selective inhibitor of sodium-dependent glucose cotransporters 2 (SGLT2) and used as a monotherapy to improve glycemic control in adult patients with type 2 diabetes. In this study, ertugliflozin binding to human serum albumin (HSA) was investigated by multispectroscopic and computer simulations. The fluorescence spectra demonstrated that the quenching mechanism of ertugliflozin and HSA was static quenching. Thermodynamic parameters indicated that hydrogen bonding and van der Waals forces played a key role in the binding. Fluorescence competition experiments and molecular docking revealed that ertugliflozin bound to HSA sites II. In three-dimensional fluorescence, circular dichroism spectroscopy, and molecular dynamics simulation, ertugliflozin did not affect the basic skeleton structure of HSA but slightly increased the α-helical structure content and changed the microenvironment around amino acid residues. Results provide valuable information on the basis of the interaction of ertugliflozin with HSA.

The contamination of the surface and groundwaters by estrogens and metals poses considerable threat to environment and public health. Herein, we reported a Zr(IV)-cross-linked carboxymethyl-β-cyclodextrin (Zr/CM-β-CD) bifunctional adsorbent, which was constructed by a simple, versatile, and green method through the chelation reaction between CD carboxyl and Zr(IV), to simultaneously remove estrogens and metals from aqueous solution. In this system, the CD cavities encapsulated estrogen micropollutants through the host/guest interactions, and the residual carboxyl groups were expected to act as chelating sites for metal ions. In the monocomponent system, the maximum adsorption capacities of Zr/CM-β-CD adsorbent toward the estrogens estradiol and bisphenol A and metals Cd(II) and Cu(II) were 210.53, 182.15, 118.34, and 78.80 mg/g, respectively. Langmuir isothermal model was suitable to describe the adsorption process, and the adsorption mechanism was further verified through solid-state 13C NMR, FT-IR, and EDS. The adsorption capacities of the adsorbent were maintained at high levels after five cycles. Most importantly, the Zr/CM-β-CD adsorbent was highly efficient in the simultaneous uptake of estrogen and metal pollutants. Thus, the advantages of simple and green fabrication, excellent adsorption capacity, and perfect regenerate ability demonstrated that the Zr/CM-β-CD adsorbent possessed potential for application in the treatment of environmental pollution. This study also provides a new insight into the preparation of the advanced trifunctional CD polymer absorbent under simple and green conditions for water purification.

All-solid-state lithium metal batteries (ASSLiMB) have been considered as one of the most promising next-generation high-energy storage systems that replace liquid organic electrolytes by solid-state electrolytes (SSE). Among many different types of SSE, NASICON-structured Li1+ xAl xGe2- x(PO3)4 (LAGP) shows high a ionic conductivity, high stability against moisture, and wide working electrochemical windows. However, it is unstable when it is in contact with molten Li, hence largely limiting its applications in ASSLiMB. To solve this issue, we have studied reaction processes and mechanisms between LAGP and molten Li, based on which a failure mechanism is hence proposed. With better understanding the failure mechanism, a thin thermosetting Li salt polymer, P(AA- co-MA)Li, layer is coated on the bare LAGP pellet before contacting with molten Li. To further increase the ionic conductivity of P(AA- co-MA)Li, LiCl is added in P(AA- co-MA)Li. A symmetric cell of Li/interface/LAGP/interface/Li is prepared using molten Li-Sn alloy and galvanically cycled at current densities of 15, 30, and 70 μA cm-2 for 100 cycles, showing stable low overpotentials of 0.036, 0.105, and 0.257 V, respectively. These electrochemical results demonstrate that the interface coating of P(AA- co-MA)Li can be an effective method to avoid an interfacial reaction between the LAGP electrolyte and molten Li.

A novel metal-based compound of zinc complexing with fleroxacin (flrx) was prepared in the presence of 1,10-phenanthroline (phen) monohydrate and characterized by various techniques. The crystal structure of the complex ([Zn(flrx)(phen)(H2O)](NO3)·2H2O) was successfully disclosed through single-crystal X-ray diffraction, and Zn(II) connected with pyridone oxygen and the carboxylic oxygen atom of flrx by coordination bonds. The complex showed a square pyramid, and its structure was stabilized by intermolecular hydrogen bonding and π–π stacking. The interaction between the complex and calf thymus DNA (ctDNA) was studied. Results indicated that [Zn(flrx)(phen)(H2O)](NO3)·2H2O bound to ctDNA through a static mechanism, and the hydrophobic force was the main driving force in the binding process. Circular dichroism spectra, iodide quenching studies, and DNA melting temperature experiments indicated that the complex bound to ctDNA in the groove. Molecular docking further verified the groove binding mode and provided a visualized view for the interactions between the complex and ctDNA.

The biocompatibility of metal-organic frameworks (MOFs) is necessary to humans but is far from being sufficiently addressed. This study focused on the effects of microsize on the biocompatibility of MOFs by selecting UiO67 with micron and submicron size as the MOFs models. Under the dose metric of surface area, the binding constant between UiO67 and human serum albumin (HSA) gradually increased with increased UiO67 size. Submicron UiO67 induced stronger conformational transformation and more greatly affected the protein surface hydrophobicity than micron UiO67. Micron UiO67 also inhibited the esterase-like activity of HSA through competitive inhibition mechanism, whereas submicron UiO67 inhibited it through noncompetitive inhibition mechanism. The size of UiO67 had little effect on hemocompatibility. A smaller size of UiO67, corresponded with a higher IC50 value for 293 T and LO2 cells, and the adsorption of HSA can effectively improve cytotoxicity. In vivo toxicity evaluations revealed that all UiO67 did not cause obvious distortion of organs, and they were metabolized primarily in the kidney. These results provided useful information about the toxicity of MOFs and experimental references for the development of MOFs-based engineering materials.

Combination therapy including anticancer drugs usually induces synergistic effects, especially in combination with natural compounds as a chemical sensitizer. Nano-based drug delivery technology is also effective in solving the toxicity of single drugs at high doses. In this study, we established a co-delivery strategy for abemaciclib (ABE) combined with vitamin E succinate (VES) based on HA-modified calcium phosphate (CaP) nanomaterials to enhance anti-cancer effect. The nano-sized HA/CaP particles (90 nm) have a hollow structure. Surprisingly, after modification with HA, HA/CaP has more pH sensitivity. CaP released 30% ABE and 91% VES at pH 7.4, whereas HA/CaP vsreleased 14% ABE and 32% VES at the same pH. Cell experiments showed that HA/CaP/ABE-VES had stronger cell inhibitory effect on MCF-7 compared with CaP/ABE-VES. This inorganic/organic composite for the co-delivery of ABE and VES has obvious tumor inhibition effect, and is ideal for anti-tumor drug delivery.

Hemoperfusion has become the third-generation treatment strategy for patients suffering from hyperbilirubinemia, but adsorbents used for bilirubin removal mostly face intractable problems, such as unsatisfactory adsorption performance and poor hemocompatibility. Metal-organic frameworks (MOFs) are promising adsorbents for hemoperfusion due to their high specific surface areas and easily modified organic ligands. However, their microporous properties and separation have hampered their application. Here, a novel hierarchical core-shell nanoplatform (named Double-PEG) with tailored binding sites and pore sizes based on Fe3O4@C and Uio66-NH2 was constructed. Notably, Double-PEG showed excellent bilirubin uptake of up to 1738.30 mg g-1 and maintained excellent bilirubin removal efficiency in simulated biological solutions. A study on the adsorption mechanism showed that the adsorption of Double-PEG towards bilirubin tended to be chemical adsorption and in accordance with the Langmuir model. Besides, the good separability, recyclability, cytotoxicity and hemocompatibility of Double-PEG show great potential in hemoperfusion therapy. The finding of this study may provide a novel insight into the application of MOF materials in the field of hemoperfusion.

Sodium-metal batteries have strong potential to be utilized as stationary high energy density storage devices. Owing to its high ionic conductivity, low electronic conductivity and relatively easy fabrication, NASICON-structure electrolyte (Na3Zr2Si2PO12) is one of the potential candidates to be considered in the solid-state sodium-metal batteries at room temperature. However, the large interfacial resistance between the solid-state electrolyte and the metallic sodium is known to limit the critical current density (CCD) of the cell. In this study, a simple and cost-effective annealing process is introduced to the electrolyte preparation to improves its interface with metallic sodium. X-ray photoelectron spectroscopy and scanning probe microscopy show that Si forms bonds with the surface functional groups when exposed to the ambient condition. With the removal of surface contamination as well as a partially reduced electrolyte surface, the annealed electrolyte shows an extremely small interfacial resistance of 11 Ω cm2 and a high CCD of 0.9 mA cm−2. This study provides an insight on the electrolyte surface preparation and its significant in a sodium-metal solid-state battery.

Background: IL-35 is a newly anti-inflammatory cytokine which belong to the IL-12 family. Mast cells, as one of the major effector cells in the immune response system, play important roles in the pathogenesis of chronic spontaneous urticarial (CSU). The aim of our study is to explore the inhibited role of IL-35 in HMC-1. Methods: The effects of IL-35 on cell proliferation, cytokine expression and histamine release in human mast cell line (HMC­1) were investigated by CCK8, ELISA or RT-PCR. The phosphorylation of ERK1/2, p38 and JNK1/2, in PMA and A23187 induced HMC-1 cells were detected by Western Blot.Results: We found that IL-35 significantly inhibited the proliferation of HMC-1 cells stimulated by PMA and A23187. IL-35 also down-regulates the released of histamine and the mRNA expression of IL-6 and IL-17 in activated HMC-1. Furthermore, IL-35 markedly inhibited the phosphorylation of ERK1/2, p38 and JNK1/2, in PMA and A23187 induced HMC-1 cells. Conclusions: This study provides first observations on the inhibitory and anti-inflammtory effect of IL-35 on activated HMC-1 cells. We suggest that IL35 may play an inhibited role in the pathogenesis of CSU.

The clinical efficacy of lenvatinib (LFT) is limited by its poor aqueous solubility and low bioavailability. In this work, LFT-loaded soy phospholipid and sodium glycocholate mixed micelles (LFT-MMs) were prepared through classical co-precipitation. And it was served as an oral administration to address these shortcomings. The preparation conditions were optimized by single-factor experiments. The mass ratio of PC, SGC and LFT, and the species of dispersing media were proved to be decisive factors in controlling the properties of LFT-MMs. The optimal LFT-MMs presented prominent enhancement (500-fold) in LFT solubility, high encapsulation efficiency (87.6 %) as well as suitable stability (>1 month at 4 °C). The biocompatibility of LFT-MMs was estimated by in vitro serum stability measurement and hemolysis test. It showed that serum proteins hardly adhered to the surface of LFT-MMs, and insignificant hemolytic rate (

Methyl ferulate (MF) is an alkyl ferulate ester that widely exists in edible plants and has application value in the food and medicine industries. Thus, its effect on biological macromolecules should be considered. In this study, we exploit saturation transfer difference NMR (STD-NMR) to characterize the interaction of all protons of MF with human serum albumin (HSA) at the molecular level. STD-NMR and Ka (1.298 × 103 M−1) revealed that protons H1–6 and H8 bound to HSA with a medium affinity. Binding epitope mapping further showed that the aromatic ring played a key role in the HSA–MF interaction. STD-NMR site-marker-displacement experiments and circular dichroism spectroscopy revealed that MF prefered to bind to site II of HSA without changing the basic skeleton of HSA. Computer simulations confirmed these experimental results. Overall, this work elucidates the molecular level interaction of MF with HSA and provides new insights into the possibility of the potential applications of MF in the food and medicine industries.

Although different metal–organic framework (MOF) membranes have been widely studied for gas separation, their application for water treatment is still in its infancy. MOF membranes with improved hydrophilicity and stability are particularly essential for water/wastewater treatment. Herein, we have successfully developed heterogeneous membranes (Zn/Co-ZIF-L) composed of vertically standing leaf-like crystals of Zn-ZIF-L grown in situ onto porous ceramic supports, followed by the subsequent heterogeneous growth of Co-ZIF-L. The heterogeneous membranes show improved hydrophilicity (WCA = 13.6 ± 1.6°) and enhanced anti-bacterial adhesion. Significantly, they simultaneously deliver a relative high water flux and much improved anti-bacterial adhesion when compared with the homogeneous membranes (Co-ZIF-L and Zn-ZIF-L). The improvements are attributed to the intrinsic hydrophilic nature of Co-ZIF-L, their epitaxial growth onto Zn-ZIF-L as well as the increased surface roughness. The success of constructing a heterogeneous MOF structure shows an effective strategy to achieve the hydrophilic MOF membranes with considerably enhanced stability for water treatment.

As a new form of nicotine introduction for novel tobacco products, the interaction of nicotine salt with biological macromolecules may differ from that of free nicotine and thus affect its transport and distribution in vivo. Hence, the mechanism underlying the interaction between 2,6-dihydroxybenzoic acid nicotine salt (DBN) and human serum albumin (HSA) was investigated by multi-spectroscopy, molecular docking, and dynamic simulation. Experiments on steady-state fluorescence and fluorescence lifetime revealed that the quenching mechanism of DBN and HSA was dynamic quenching, and binding constant was in the order of 10^4 L mol

Heat treatment, a method of treating proteins during food processing, can cause conformational and morphological changes. Dairy products contain β-lactoglobulin (β-lg), which is usually used at high temperature or pasteurization, and β-lg can form three-dimensional hydrophilic gel by heat treatment under certain conditions. This study revealed the structural differences between native (n-lg) and heated proteins (h-lg) and compared their binding mechanism with berberine hydrochloride (BH), thereby providing sights into the functional food formulation design. After heat treatment the secondary structure of β-lg became compact. In addition, the morphology of protein nanoparticles changed from uniform spherical to irregular angular. The interaction mechanism of BH with β-lg was investigated by multi-spectroscopic methods and computer simulation techniques. The interactions between β-lg and BH showed a static quenching mechanism with energy transfer under electrostatic and hydrophobic force. Moreover, protein–ligand complexes showed moderate binding capacity with the binding stoichiometric ratio of 1:1. Results were consistent between n-lg-BH and h-lg-BH systems. The differences caused by heat treatment were reflected in the perturbation of the protein structure and the temperature sensitivity of binding affinity. Molecular simulation showed that BH tends to bind on the outside of the barrel and close to Trp19–Arg124 of β-lg and verified the reliability of the experimental results theoretically. This study showed the importance of heat treatment in food processing and explored the mechanism of heated protein and ligand in the protein–ligand interaction.

Dabrafenib is a novel targeted antimelanoma drug. The present work explored the binding mechanism of dabrafenib-human serum albumin (HSA) and the effect on the esterase-like activity and antioxidant activity of HSA by using 19F NMR, spectroscopy methods, and molecular dynamics simulation. The results of 19F NMR, fluorescence, and time-resolved fluorescence spectroscopy revealed that dabrafenib spontaneously binds to the subdomain IIIA of the HSA by hydrophobic action and forms a static complex. The binding affects the esterase-like activity of HSA but not its antioxidant activity. According to the results of molecular dynamics simulation, dabrafenib interacts with Arg410 and Tyr411, which are the key residue associated with the esterase-like activity of HSA. Meanwhile, dabrafenib does not interact with Cys34, the key residue associated with the antioxidant activity of HSA. The results of circular dichroism spectroscopy and molecular dynamics simulation show that the conformation of HSA is not affected by the binding of dabrafenib. This study can provide useful information for understanding the pharmacokinetic properties of dabrafenib.

This study aimed to develop a novel sustained release system for mesalazine (MSZ) by preparing hydroxypropyl-β-cyclodextrin (HP-β-CD) inclusion complex loaded chitosan (CS) nanoparticles (NPs). The HP-β-CD/MSZ complex was prepared at 1:1 stoichiometry and characterized by using various analysis techniques. The HP-β-CD/MSZ/CS NPs prepared under the optimum condition had a spherical shape (90±17 nm diameter), a narrow size distribution, and a high loading efficiency. Compared with free MSZ, the HP-β-CD/MSZ/CS NPs exhibited an obvious sustained release of MSZ. The activity of the NPs against a cytokine-triggered inflammatory response was evaluated in cytokine-stimulated HT-29 cell lines by monitoring key inflammatory mediators. The results revealed that compared with free MSZ, the NPs more strongly inhibited the production of NO, PGE2, and IL-8, indicating the NPs possibly had better anti-inflammatory effects. Therefore, the established HP-β-CD/MSZ/CS NPs may be a promising delivery system of MSZ.

This work aims to explore the inclusion mechanism and structure of cinnamaldehyde (CNMA) and cyclodextrins (CDs), and to provide some theoretical information for the application of CNMA and its inclusion. In this study, we prepared three kinds of inclusion and investigated the mechanism and structure by theory and experiment. Molecular docking and dynamical simulations presented a stable 1:1 inclusion complex and the visual structure model. The structural features indicated that the benzene ring of CNMA was enclosed in the hydrophobic cavity of CDs, which were consistent with the results of 1H NMR, 2D-ROESY, Fourier transform infrared spectroscopy. The inclusion mechanism studies showed that the inclusion process was driven mainly by enthalpy with the binding constant following the order of DM (dimethyl) > HP (hydroxypropyl) > β-CD. Moreover, the inclusion complex showed an advantageous water solubility and dissolution rate compared with CNMA.

This study aims to design a novel nano-sized anticancer drug delivery system that can enhance the therapeutic effects of the loaded drug. With this idea in mind, this work reported the design and characterization of epigallocatechin-3-gallate (EGCG) functionalized chitin (CH) derivative, and its application in nano-drug delivery system. The EGCG-functionalized CH (CE) polymer was firstly prepared and characterized. The nanoparticles (NPs) of CE-loaded honokiol (HK), which was prepared by ionic crosslinking, exhibited a size of 80 nm, zeta potential of +33.8 mV, and spherical morphology. The antitumor activity of the CE-HK NPs in vitro and in vivo was investigated and compared to free HK. As a result, the CE-HK NPs can effectively inhibited cell proliferation of HepG2 cell by inhibiting more cells in the G2/M phase and decreasing mitochondrial membrane potential. The CE-HK NPs (40 mg/kg) inhibited tumor growth by 83.55% (p 0.05), which was far higher than the 30.15% inhibition of free HK (40 mg/kg). The proposed delivery system exhibits better tumor selectivity and growth reduction both in vitro and in vivo, and does not induce any side effects. Therefore, the CE-HK NPs may act as an effective delivery system of liver cancer agent HK.

In this study, dopamine@BaTiO3 whiskers/P(VDF-HFP) nanocomposite films with high charge energy density were successfully prepared by a simple solution casting method. The BaTiO3 whiskers has been o...

The interaction mechanism and binding mode of capecitabine with ctDNA was extensively investigated using docking and molecular dynamics simulations, fluorescence and circular dichroism (CD) spectroscopy, DNA thermal denaturation studies, and viscosity measurements. The possible binding mode and acting forces on the combination between capecitabine and DNA had been predicted through molecular simulation. Results indicated that capecitabine could relatively locate stably in the G-C base-pairs-rich DNA minor groove by hydrogen bond and several weaker nonbonding forces. Fluorescence spectroscopy and fluorescence lifetime measurements confirmed that the quenching was static caused by ground state complex formation. This phenomenon indicated the formation of a complex between capecitabine and ctDNA. Fluorescence data showed that the binding constants of the complex were approximately 2 × 10

This study prepared and investigated the inclusion complexes of propyl gallate (PG) with beta-cyclodextrin (β-CD) and its water-soluble derivatives dimethyl-beta-cyclodextrin (DM-β-CD), hydroxypropyl-beta-cyclodextrin (HP-β-CD), and sulfobutylether-beta-cyclodextrin (SBE-β-CD). Phase solubility studies indicated that the formed complexes were in 1:1 stoichiometry. FT-IR, PXRD, DSC, 1H-NMR, ROESY-NMR, and SEM analysis results confirmed the formation of the complexes. The NMR results indicated that the aromatic ring of PG was embedded into the CD cavity. The aqueous solubility of PG was markedly improved, and that of the PG/DM-β-CD complex increased by 365.3 times. In addition, the results of the antioxidant activity assay showed that the hydroxyl radical and superoxide radical scavenging capacities of the complexes increased by 3-11 times and 1-6.5 times, respectively, compared with those of PG under the same concentration. Therefore, CD/PG inclusion complexes with improved solubility and radical scavenging capacity can be used as water-soluble antioxidants in the food industry.

Considering the adverse effect of food additives on humans, thorough research of their physiological effects at the molecular level is important. The interactions of cinnamaldehyde (CNMA), a food perfume, and its major metabolite cinnamic acid (CA) with human serum albumin (HSA) were examined by multiple-spectroscopies. NMR analysis revealed CNMA and CA both bound to HSA, and STD-NMR experiments established CNMA and CA primarily interacted with site I and site II of HSA, respectively. The ligands caused strong quenching of HSA fluorescence through a static quenching mechanism, with hydrophobic and electrostatic interaction between CNMA/CA and HSA, respectively. UV-vis absorption and CD results showed ligands induced secondary structure changes of HSA. Binding configurations were proved by docking method. Furthermore, binding constants of CNMA/CA-HSA systems were influenced by the addition of four other food additives. These studies have increased our knowledge regarding the safety and biological action of CNMA and CA.

Capsaicin is the main active ingredient in chilis. This study selected capsazepine as a comparative model and revealed the binding mechanism and inhibitory effect of capsaicin on lipase in vitro. Electrochemical results showed capsaicin has a moderate affinity to lipase with a 7.413 × 104 L/mol binding constant, which is higher than capsazepine (3.388 × 104 L/mol). Structural analysis displayed that capsaicin/capsazepine caused a slight disturbance (less than 1%) to the secondary structure of lipase. The capsaicin binding epitope on the lipase was characterized by nuclear magnetic resonance. H47, H48 and H49 were the protons mainly involved in the interaction. In the comparison model, the H27 and H26 were involved in the capsazepine-lipase system. Hydrogen proton binding epitope analysis combined with molecular docking showed the main elements involved in the binding details. Enzyme kinetics results showed that capsaicin could inhibit the activity of lipase, resulting in a decrease in its ability to hydrolyze the substrate varying hydrolysis rate from 0% to 33.33% in different capsaicin concentrations. The biological model in vitro established in this study will support the development of weight-loss-related functional foods.

In this study, a new reasonable interpretation of azilsartan form II was suggested which had been reported as a 1,4-dioxane solvate in the literature. Multiple evidence has indicated that azilsartan form II obtained in this study was not a 1,4-dioxane solvate. Results of single crystal diffraction showed that the chemical formula of azilsartan form II was C25H20N4O5•1.25H2O. The apparent solubility and intrinsic dissolution rate of azilsartan form II were greater than that of form I in pH 6.8 phosphate buffer solution at 37 °C. Results of dynamic vapour sorption indicated that azilsartan form I was hardly hygroscopic. Results of accelerated stability test showed that azilsartan form I and II remained stable after 6 months of storage. Differential scanning calorimetry results showed that azilsartan form II had a lower melting point than form I. A cleaner and more efficient preparation method for azilsartan form II was provided. Azilsartan form II could be prepared through the liquid-assisted grinding method by using a very small amount of tetrahydrofuran (η = 0.2 μL mg−1) or acetone (η = 0.3 μL mg−1). Azilsartan form II presents an alternative solid form for pharmaceutical preparation.

Telaprevir (TVR) is a first-generation protein inhibitor approved in 2011 for the treatment of chronic hepatitis C, a global epidemic that threatens the human health. This study investigated the interaction between TVR and human serum albumin (HSA) by combining spectroscopic methods and molecular modeling. Fluorescence experiments indicated that TVR could bind to HSA through a static process with a moderate affinity, and the static mechanism was confirmed by time-resolved fluorescence spectroscopy. Negative free energy change obtained from thermodynamic parameters suggested a spontaneous binding reaction between TVR and HSA. Hydrogen bonds and van der Waals force were found to play major roles in the binding process, according to the negative enthalpy and entropy changes. Molecular dynamics (MD) simulation further verified the driving forces, and indicated that hydrophobic force and electrostatic interactions were also involved in the binding. The site I binding mode was demonstrated by site marker displacement experiments and MD simulations. The TVR–HSA complex was stabilized after 30 ns with a binding energy of about −298.4 KJ mol−1, and a less compacted HSA was induced by binding with TVR. Moreover, binding with TVR caused microenvironmental and conformational changes in HSA, based on their synchronous fluorescence, three-dimensional fluorescence, and circular dichroism spectra.

Thiabendazole (TBZ) is a commonly used food preservative and has a wide range of anthelmintic properties. In this study, computer simulations and experiments were conducted to investigate the interaction mechanism of TBZ and herring sperm DNA (hsDNA) at the molecular level. Molecular docking showed that TBZ interacted with DNA in groove mode and bound in A-T and C-G base pair regions. Molecular dynamics (MD) was used to evaluate the stability of the TBZ–DNA complex and found that the three phases in MD and the hydrogen bonds helped maintain the combination. NMR relaxation indicated that TBZ had a certain affinity to hsDNA with a binding constant of 462.43 L mol−1, and the thiazole ring was the main group bound with DNA. Results obtained from fluorescence experiments showed that the binding of TBZ and hsDNA was predominantly driven by enthalpy through a static quenching mechanism. Circular dichroism and viscosity measurements proved the groove binding mode. The FTIR results clarified the conformational changes of DNA, that the DNA helix became shorter and compact, and the DNA structure transformed from B-form to A-form.

The interaction between lipase and quercetin 3-rhamnoside was studied by fluorescence spectroscopy, enzyme kinetics, and molecular dynamics simulation. The results showed that quercetin 3-rhamnoside had a strong quenching effect on the intrinsic fluorescence of lipase. The binding constant decreased with increasing temperature, and the number of binding sites approached 1. Thermodynamic parameters indicated that hydrogen bonding and van der Waals forces are the dominant forces when the interaction occurs. Circular dichroism spectroscopy and infrared spectroscopy proved that the ligand perturbed the structure of lipase. Enzyme kinetics results showed that quercetin 3-rhamnoside inhibited lipase, and the inhibitory effect was dose-dependent. Molecular dynamics simulation further explained the interaction mechanism and inhibitory effect. This study confirmed the inhibitory effect of quercetin 3-rhamnoside on lipase explained their binding mechanism, which will contribute to guiding the development of fat-reducing functional foods.

Ligand-receptor molecular recognitionis the basis of biological process. The Saturation Transfer Difference-NMR (STD-NMR) technique has been recently used to gain qualitative and quantitative information about physiological interactions at atomic-resolution. The molecular recognition patterns between Vitamin B12 (VB12) and human serum albumin (HSA) were investigated by STD-NMR supplemented by other spectroscopies and molecular docking. STD-NMR delivered a complete picture that the substituent groups on the tetrapyrrole ring of VB12 interacted with site III of HSA through binding epitope mapping and competitive probe experiments. STD-NMR and fluorescence results proved the moderate binding capability of VB12 and clarified a static, spontaneous, and temperature-sensitive binding mechanism. 3D-fluorencence, FT-IR and circular dichroism spectra showed a compact protein structure by interacting with VB12. Size distribution and surface hydrophobicity showed the surface properties changes of HSA caused by the binding of VB12. Computer simulation confirmed the recognition mode in theory and was compared with experiments. This work is beneficial for understanding the safety and biological action of VB12, and will attract researchers interested in NMR technology.