Double-atom catalysts (DACs) with asymmetric coordination are crucial for enhancing the benefits of electrochemical carbon dioxide reduction and advancing sustainable development, however, the rational design of DACs is still challenging. Herein, we synthesize atomically dispersed catalysts with novel sulfur-bridged Cu-S-Ni sites (named Cu-S-Ni/SNC), utilizing biomass wool keratin as precursor. The plentiful disulfide bonds in wool keratin overcome the limitations of traditional gas-phase S ligand etching process and enable the one-step formation of S-bridged sites. X-ray absorption spectroscopy (XAS) confirms the existence of bimetallic sites with N2Cu-S-NiN2 moiety. In H-cell, Cu-S-Ni/SNC shows high CO Faraday efficiency of 98.1% at -0.65 V versus RHE. Benefiting from the charge tuning effect between the metal site and bridged sulfur atoms, a large current density of 550 mA cm-2 can be achieved at -1.00 V in flow cell. Additionally, in situ XAS, attenuated total reflection surface-enhanced infrared absorption spectroscopy (ATR-SEIRAS), and density functional theory (DFT) calculations show Cu as the main adsorption site is dual-regulated by Ni and S atoms, which enhances CO2 activation and accelerates the formation of *COOH intermediates. This kind of asymmetric bimetallic atom catalysts may open new pathways for precision preparation and performance regulation of atomic materials toward energy applications. This article is protected by copyright. All rights reserved.
To enhance the bioavailability of bioactives with varying efficacy in the gastrointestinal tract (GIT), a co-delivery system of solid-in-oil-in-water (S/O/W) emulsion was designed for the co-encapsulation of two bioactives in this paper. S/O/W emulsions were fabricated utilizing fucoxanthin (FUC)-loaded nanoparticles (NPs) as the solid phase, coconut oil containing curcumin (Cur) as the oil phase, and carboxymethyl starch (CMS)/propylene glycol alginate (PGA) complex as the aqueous phase. The high entrapment efficiency of Cur (82.3-91.3%) and FUC (96.0-96.1%) was found in the CMS/PGA complex-stabilized S/O/W emulsions. Encapsulation of Cur and FUC within S/O/W emulsions enhanced their UV and thermal stabilities. In addition, S/O/W emulsions prepared with CMS/PGA complexes displayed good stability. More importantly, the formed S/O/W emulsion possessed programmed sequential release characteristics, delivering Cur and FUC to the small intestine and colon, respectively. These results contributed to designing co-delivery systems for the programmed sequential release of two hydrophobic nutrients in the GIT.
Despite biological wastewater treatment processes (e.g., sequencing batch reactors (SBR)) being able to reduce the dissemination of antibiotic resistance genes (ARGs), the variation of ARGs under exogenous pollutant stress is an open question. This work investigated the impacts of para-chloro-meta-xylenol (PCMX, typical antibacterial contaminants) on ARGs spread in long-term SBR operation. Although the SBR process inherently decreased ARGs abundance, the presence of PCMX substantially amplified both the prevalence (mainly multidrug) and abundance of total ARGs (1.17-fold of the control). Further analysis demonstrated that PCMX disintegrated sludge structures as well as increased membrane permeability, facilitating the release of mobile genetic elements and subsequent horizontal transfer of ARGs. In addition, PCMX selectively enriched potential ARG hosts, notably Nitrospira and Candidatus Accumulibacter, which predominantly served as multidrug ARG hosts. Concurrently, the self-adaptive functions of ARGs hosts in the PCMX-exposed SBR system were activated via quorum sensing, two-component regulatory system, ATP-binding cassette transporters, and bacterial secretion system. The upregulation of these metabolic pathways also contributed to the dissemination of ARGs.
Efficient and sustainable energy development is a powerful tool for addressing the energy and environmental crises. Single-atom catalysts (SACs) have received high attention for their extremely high atom utilization efficiency and excellent catalytic activity, and have broad application prospects in energy development and chemical production. M-N4 is an active center model with clear catalytic activity, but its catalytic properties such as catalytic activity, selectivity, and durability need to be further improved. Adjustment of the coordination environment of the central metal by incorporating heteroatoms (e.g., sulfur) is an effective and feasible modification method. This paper describes the precise synthetic methods for introducing sulfur atoms into M-N4 and controlling whether they are directly coordinated with the central metal to form a specific coordination configuration, the application of sulfur-doped carbon-based single-atom catalysts in electrocatalytic reactions such as ORR, CO2RR, HER, OER, and other electrocatalytic reaction are systematically reviewed. Meanwhile, the effect of the tuning of the electronic structure and ligand configuration parameters of the active center due to doped sulfur atoms with the improvement of catalytic performance is introduced by combining different characterization and testing methods. Finally, several opinions on development of sulfur-doped carbon-based SACs are put forward.
This project aimed to explore the influence of the interaction between ovotransferrin fibrils (OTF) and gum arabic (GA) on the formation mechanism, physicochemical properties, and curcumin delivery of the oleogel-in-water Pickering emulsion. Cryo-scanning electron microscopy results showed that OTF-GA complexes effectively adsorbed on the oil-water interface, generating spatial hindrance to inhibit droplet coalescence. The texture analysis also proved that OTF-GA complexes endowed oleogel-in-water Pickering emulsion with preferable springiness (0.49 ± 0.03 mm), chewiness (0.43 ± 0.07 mJ), and adhesion (0.31 ± 0.01 mJ). By exploring the coalescence stability, droplet size, and rheological properties of OTF-GA complexes-stabilized oleogel-in-water Pickering emulsion (OGPE), the higher coagulation stability, larger average droplet size (46.22 ± 0.08 µm), and stronger gel strength were observed. The microrheological results also exhibited stronger attraction between the OGPE droplets, a more pronounced solid-like structure, and a slower speed of movement than OTF-stabilized oleogel-in-water Pickering emulsion (OPE). Meanwhile, OGPE significantly enhanced the extent of lipolysis, stability, and bioaccessibility of curcumin, suggesting that it possessed superior performance as a delivery system for bioactive substances. This project provided adequate theoretical references for protein-polysaccharide complexes-stabilized oleogel-in-water Pickering emulsion, and contributed to expanding the application of oleogel-in-water Pickering emulsion in the food industry.
OBJECTIVE: This study aims to develop a nomogram model incorporating lactate-to-albumin ratio (LAR) to predict the prognosis of hospitalized patients with intracerebral hemorrhage (ICH) and demonstrate its excellent predictive performance. METHODS: A total of 226 patients with ICH from the Medical information mart for intensive care III (MIMIC â ¢) database were randomly split into 8:2 ratio training and experimental groups, and 38 patients from the eICU-CRD for external validation. Univariate and multivariate Cox proportional hazards regression analysis was performed to identify independent factors associated with ICH, and multivariate Cox regression was used to construct nomograms for 7-day and 14-day overall survival (OS). The performance of nomogram was verified by the calibration curves, decision curves, and receiver operating characteristic (ROC) curves. RESULTS: Our study identified LAR, glucose, mean blood pressure, sodium, and ethnicity as independent factors influencing in-hospital prognosis. The predictive performance of our nomogram model for predicting 7-day and 14 -day OS (AUCs: 0.845 and 0.830 respectively) are both superior to Oxford Acute Severity of Illness Score, Simplified acute physiology score II, and SIRS (AUCs: 0.617, 0.620 and 0.591 and AUCs: 0.709, 0.715 and 0.640, respectively) in internal validation, and also demonstrate favorable predictive performance in external validation (AUCs: 0.778 and 0.778 respectively). CONCLUSIONS: LAR as a novel biomarker is closely associated with an increased risk of in-hospital mortality of patients with ICH. The nomogram model incorporating LAR along with glucose, mean blood pressure, sodium, and ethnicity demonstrate excellent predictive performance for predicting the prognosis of 7- and 14-day OS of hospitalized patients with ICH.
The ideal interface design between the metal and substrate is crucial in determining the overall performance of the alkyne semihydrogenation reaction. Single-atom alloys (SAAs) with isolated dispersed active centers are ideal media for the study of reaction effects. Herein, a charge-asymmetry "armor" SAA (named Pd1Fe SAA@PC), which consists of a Pd1Fe alloy core and a semiconducting P-doped C (PC) shell, is rationally designed as an ideal catalyst for the selective hydrogenation of alkynes with high efficiency. Multiple spectroscopic analyses and density functional theory calculations have demonstrated that Pd1Fe SAA@PC is dual-regulated by lattice tensile and Schottky effects, which govern the selectivity and activity of hydrogenation, respectively. (1) The PC shell layer applied an external traction force causing a 1.2% tensile strain inside the Pd1Fe alloy to increase the reaction selectivity. (2) P doping into the C-shell layer realized a transition from a p-type semiconductor to an n-type semiconductor, thereby forming a unique Schottky junction for advancing alkyne semihydrogenation activity. The dual regulation of lattice strain and the Schottky effect ensures the excellent performance of Pd1Fe SAA@PC in the semihydrogenation reaction of phenylethylene, achieving a conversion rate of 99.9% and a selectivity of 98.9% at 4 min. These well-defined interface modulation strategies offer a practical approach for the rational design and performance optimization of semihydrogenation catalysts.
The objectives of this study were to modify hordein with gallic acid (GA) in alcohol-free media and to compare the impact of covalent and non-covalent binding on the properties of hordein. Covalent hordein-GA complexes (H-GA) and non-covalent hordein/GA complexes (H/GA) were distinguished by molecular weight, free sulfhydryl groups and free amino groups. Isothermal titration calorimetry (ITC) demonstrated that physical mixing induced non-covalent binding of GA to hordein via hydrogen bonding and hydrophobic interactions, with a lower binding efficiency than covalent ones. Both complexation types led to a structural shift of hordein toward disorder, while grafting of oligomeric GA and alkaline treatment resulted in lower surface hydrophobicity and higher antioxidant activity of H-GA compared to H/GA. The nanoparticles assembled from H-GA had smaller particle sizes and higher physical stability than those formed from H/GA. The results of this study may provide new insights into the modification of hordein by polyphenols.
Gallic Acid , Gallic Acid/chemistry , Hydrophobic and Hydrophilic Interactions , Hydrogen Bonding , Particle Size , Antioxidants/chemistry , Nanoparticles/chemistry , Molecular Structure , Ethanol/chemistry
As a major worldwide root crop, the mechanism underlying storage root yield formation has always been a hot topic in sweet potato [Ipomoea batatas (L.) Lam.]. Previously, we conducted the transcriptome database of differentially expressed genes between the cultivated sweet potato cultivar "Xushu18," its diploid wild relative Ipomoea triloba without storage root, and their interspecific somatic hybrid XT1 with medium-sized storage root. We selected one of these candidate genes, IbNF-YA1, for subsequent analysis. IbNF-YA1 encodes a nuclear transcription factor Y subunit alpha (NF-YA) gene, which is significantly induced by the natural auxin indole-3-acetic acid (IAA). The storage root yield of the IbNF-YA1 overexpression (OE) plant decreased by 29.15-40.22% compared with the wild type, while that of the RNAi plant increased by 10.16-21.58%. Additionally, IAA content increased significantly in OE plants. Conversely, the content of IAA decreased significantly in RNAi plants. Furthermore, real-time quantitative reverse transcription-PCR (qRT-PCR) analysis demonstrated that the expressions of the key genes IbYUCCA2, IbYUCCA4, and IbYUCCA8 in the IAA biosynthetic pathway were significantly changed in transgenic plants. The results indicated that IbNF-YA1 could directly target IbYUCCA4 and activate IbYUCCA4 transcription. The IAA content of IbYUCCA4 OE plants increased by 71.77-98.31%. Correspondingly, the storage root yield of the IbYUCCA4 OE plant decreased by 77.91-80.52%. These findings indicate that downregulating the IbNF-YA1 gene could improve the storage root yield in sweet potato.
Gene Expression Regulation, Plant , Indoleacetic Acids , Ipomoea batatas , Plant Proteins , Plant Roots , Plants, Genetically Modified , Ipomoea batatas/genetics , Ipomoea batatas/growth & development , Ipomoea batatas/metabolism , Plant Roots/genetics , Plant Roots/growth & development , Plant Roots/metabolism , Plant Proteins/genetics , Plant Proteins/metabolism , Indoleacetic Acids/metabolism , CCAAT-Binding Factor/genetics , CCAAT-Binding Factor/metabolism
In order to overcome the problem that traditional W1/O/W2 double emulsions do not have targeted release performance, thereby better meeting the health needs of consumers, ovalbumin fibrils/pectin-based bilayer-stabilized double emulsion (OP-BDE) co-encapsulated with Lactobacillus plantarum and curcumin was constructed with pectin as the outer protective shell, which was expected to be used in the development of novel functional foods. The effects of pectin coating on the viability of Lactobacillus plantarum under conditions including storage, pasteurization, freeze-thaw cycles and in vitro simulated digestion were investigated. Results showed that pectin as protective shell could significantly enhance the tolerance of Lactobacillus plantarum to various environmental factors. Besides, the adsorption of pectin endowed OP-BDE with higher lipolysis and stronger protective effect on curcumin, remarkably improving the photostability and bioaccessibility of curcumin. In addition, in vitro simulated gastrointestinal release study indicated that OP-BDE possessed programmed sequential release property, allowing curcumin and Lactobacillus plantarum to be released in small intestine and colon, respectively. OP-BDE is the first reported co-delivery emulsion system with programmed release characteristic. This study provides new insights into OP-BDE in constructing co-delivery systems and programmed sequential release of active substances, and has potential reference and application value in actual food production.
Curcumin , Lactobacillus plantarum , Emulsions , Curcumin/pharmacology , Pectins , Gastrointestinal Tract
In recent years, investigations on molecular interaction mechanisms between food proteins and ligands have attracted much interest. The interaction mechanisms can supply much useful information for many fields in the food industry, including nutrient delivery, food processing, auxiliary detection, and others. Molecular simulation has offered extraordinary insights into the interaction mechanisms. It can reflect binding conformation, interaction forces, binding affinity, key residues, and other information that physicochemical experiments cannot reveal in a fast and detailed manner. The simulation results have proven to be consistent with the results of physicochemical experiments. Molecular simulation holds great potential for future applications in the field of food protein-ligand interactions. This review elaborates on the principles of molecular docking and molecular dynamics simulation. Besides, their applications in food protein-ligand interactions are summarized. Furthermore, challenges, perspectives, and trends in molecular simulation of food protein-ligand interactions are proposed. Based on the results of molecular simulation, the mechanisms of interfacial behavior, enzyme-substrate binding, and structural changes during food processing can be reflected, and strategies for hazardous substance detection and food flavor adjustment can be generated. Moreover, molecular simulation can accelerate food development and reduce animal experiments. However, there are still several challenges to applying molecular simulation to food protein-ligand interaction research. The future trends will be a combination of international cooperation and data sharing, quantum mechanics/molecular mechanics, advanced computational techniques, and machine learning, which contribute to promoting food protein-ligand interaction simulation. Overall, the use of molecular simulation to study food protein-ligand interactions has a promising prospect.
Molecular Dynamics Simulation , Proteins , Animals , Ligands , Molecular Docking Simulation , Proteins/chemistry , Protein Binding
Multilayer structural nanoparticles (MSNPs) fabricated by layer-by-layer self-assembly were used for the co-encapsulation of resveratrol (Res) and vitamin D3 (Vd). Res and Vd co-encapsulated MSNPs (Res-Vd-MSNPs) were evaluated by appearance, morphology, particle size, ζ potential and encapsulation efficiency (EE). The results showed that Res-Vd-MSNPs were spherical in shape with a particle size of 625.4 nm and a surface charge of +26.1 mV. The EE of Res and Vd was as high as 93.6 % and 90.8 %, respectively. Res-Vd-MSNPs exhibited better stability and lower degradation rate in simulated gastric fluid, allowing the programmed sequential release of Vd and Res in simulated intestinal fluid and simulated colonic fluid, which was also confirmed by in vivo fluorescence imaging of mice. In addition, Res-Vd-MSNPs effectively alleviated the clinical symptoms of dextran sulfate sodium salt (DSS)-induced colitis in mice, including weight loss, diarrhea and fecal bleeding, and it especially exerted a preventive effect on DSS-induced colon tissue damage and colon shortening. Furthermore, Res-Vd-MSNPs suppressed the expression of anti-inflammatory cytokines such as TNF-α, IL-1ß and IL-6 and ameliorated DSS-induced oxidative damage, decreased colonic myeloperoxidase (MPO) and nitric oxide (NO) activities and elevated glutathione (GSH) level in DSS-treated mice. This study illustrated that MSNPs were potential carriers for developing the co-delivery system for the synergistic prevention and treatment of ulcerative colitis.
Colitis, Ulcerative , Colitis , Nanoparticles , Animals , Mice , Resveratrol/metabolism , Dextrans/pharmacology , Colitis/chemically induced , Colitis/drug therapy , Colitis/metabolism , Colitis, Ulcerative/drug therapy , Glutathione/metabolism , Dextran Sulfate/adverse effects , Colon , Mice, Inbred C57BL , Disease Models, Animal
Simultaneously achieving high efficiency and robust device stability remains a significant challenge for organic solar cells (OSCs). Solving this challenge is highly dependent on the film morphology of the bulk heterojunction (BHJ) photoactive blends; however, there is a lack of rational control strategy. Herein, it is shown that the molecular crystallinity and nanomorphology of nonfullerene-based BHJ can be effectively controlled by a squaraine-based doping strategy, leading to an increase in device efficiency from 17.26% to 18.5% when doping 2 wt% squaraine into the PBDB-TF:BTP-eC9:PC71 BM ternary BHJ. The efficiency is further improved to 19.11% (certified 19.06%) using an indium-tin-oxide-free column-patterned microcavity (CPM) architecture. Combined with interfacial modification, CPM quaternary OSC excitingly shows an extrapolated lifetime of ≈23 years based on accelerated aging test, with the mechanism behind enhanced stability well studied. Furthermore, a flexible OSC module with a high and stable efficiency of 15.2% and an overall area of 5 cm2 is successfully fabricated, exhibiting a high average output power for wearable electronics. This work demonstrates that OSCs with new design of BHJ and device architecture are highly promising to be practical relevance with excellent performance and stability.
To address the limitations of Antarctic krill oil (AKO) such as easy oxidation, unacceptable fishy flavor and low bioaccessibility of astaxanthin in it, a multiple-effect delivery vehicle for AKO is needed. In this study, whey protein isolate (WPI) and xanthan gum (XG) were utilized to construct AKO into oleogels by generating foam-templates. The effects of the concentration of XG on the properties of foam, cryogel and the corresponding oleogels were investigated, and the formation mechanism of oleogel was discussed from the perspective of the correlation between foam-cryogel-oleogel. The results demonstrated that with the increase of the concentration of XG, the foam stability was improved, the cryogel after freeze drying had a more uniform network structure and superior oil absorption ability, and the corresponding oleogel had excellent oil holding ability after oil absorption. The AKO oleogels showed superior oxidative stability compared with AKO. The in vitro digestion experiments demonstrated that the bioaccessibility of the astaxanthin in this oleogel was also considerably higher than that in AKO. In addition, this oleogel had masking effect on the odor-presenting substances in AKO, while retaining other flavors of AKO. The foam-templated oleogel can be considered as a multiple-effect vehicle for AKO to facilitate its application in food products. This study provides theoretical basis and data support for the development and utilization of novel vehicle for AKO, broadening the application of AKO in the field of food science.
Euphausiacea , Polysaccharides, Bacterial , Animals , Whey Proteins/chemistry , Euphausiacea/chemistry , Cryogels , Oils/chemistry , Organic Chemicals , Xanthophylls
Pickering emulsions have attracted considerable attention owing to the stability and functionality. In this study, zein/hyaluronic acid (ZH) nanoparticles were prepared and applied for stabilizing astaxanthin encapsulated Pickering emulsions. By non-covalent interaction between Zein and hyaluronic acid (HA), the conformation of zein changed and therefore improved the wettability of ZH nanoparticles. Unlike the spherical zein nanoparticles, ZH nanoparticles possessed a cross-linked structure with rough surface. Confocal laser scanning microscopy indicated that the nanoparticles accumulated at the oil-water interface. The Pickering emulsion stabilized by ZH nanoparticles exhibited high viscoelasticity and a solid-like behavior, as well as excellent stability during the storage. In vitro digestion results revealed that the presence of HA coating prevented the emulsion from pepsin hydrolysis and achieved efficient delivery of astaxanthin. This work confirmed that Pickering emulsion stabilized by ZH nanoparticles could be used as an effective deliver system for bioactive substances.
Nanoparticles , Zein , Emulsions/chemistry , Zein/chemistry , Hyaluronic Acid , Nanoparticles/chemistry , Particle Size
This work aimed to clarify the effects of gum arabic (GA) on the morphology and properties of ovotransferrin fibrils (OVTFs). By constructing OVTF-GA complexes and exploring the dispersion stability, turbidity and the ζ-potential of the complexes, the optimum mass ratio of OVTFs to GA and pH for complex formation were confirmed as being 1:1 and pH 4.6, respectively. The interaction between OVTFs and GA was determined to be predominantly driven by electrostatic attraction. The OVTF-GA complexes exhibited a knot-like structure when observed using atomic force microscopy. Then, OVTFs and OVTF-GA complexes were compared in terms of contact angle, surface hydrophobicity and dynamic interfacial tension. The combination of OVTFs and GA decreased the contact angle of OVTFs from 80.85° to 70.36°. In comparison with OVTFs, OVTF-GA complexes reduced the oil-water interfacial tension to a lower level (8.14 mN/m). Furthermore, the capacities of OVTF-GA complexes in stabilizing emulsions were explored. OVTF-GA complex-stabilized oleogel-based Pickering emulsion (OGPE) was constructed, and OVTF-stabilized oleogel-based Pickering emulsion (OPE) was used as the control. OGPE had a higher emulsified phase volume fraction (EPVF) and stability index (SI). The EPVF of OGPE was 100.0% and 99.4% before and after one-month storage, respectively, compared with 98.3% and 95.7% of OPE. This work can provide some useful references for the design of biopolymers with novel structures composed of protein fibrils and polysaccharides, which may also help to construct and apply protein fibril-polysaccharide complexes under specific needs.
Different aggregation morphologies of ovotransferrin (OVT) aggregates were successfully obtained through precise control, and the effects on structural, physical, liquid-liquid and gas-liquid interfacial characteristics as well as mechanisms were explored for the first time. It was observed that the surface hydrophobicity of OVT fibrils was higher than OVT spheres due to the acid-heat treatment. The exploration of liquid-liquid interface behaviors indicated that OVT fibrils possessed higher adsorption capacity at the interface, revealing the higher surface activity at the oil-water interface. During adsorption process, fibrils exhibited higher diffusion rate, while spheres were easier to penetrate and rearrange at the interface. The interfacial film composed of fibrils possessed more elastic solid-like behaviors owing to the higher surface activity of individual fibrous aggregates and rapid fibril-fibril interactions. The analysis of gas-liquid interface characteristics presented that OVT spheres possessed lower interfacial tension and higher interfacial viscoelasticity, and showed significantly higher FC and FS values in comparation to fibrils. These findings will facilitate the reader's understanding of the relationship between protein aggregate structure and properties, and lay a foundation for broadening the application of OVT and even other proteins.
Conalbumin , Surface Tension , Adsorption , Viscosity , Surface Properties
Despite the desirability of metal-organic frameworks (MOFs) as heterogeneous photocatalysts, current strategies available to enhance the performance of MOF photocatalysts are complicated and expensive. Herein, a simple strategy is presented for improving the activity of MOF photocatalysts by regulating the atomic interface structure of the metal active sites on the MOF. In this study, MOF (PCN-222) is hybridized with cellulose acetate (CA@PCN-222) through an optimized atomic interface strategy, which lowers the average valence state of Zr ions. The electronic metal-support interaction mechanism of CA@PCN-222 is revealed by evaluating the photocatalytic CO2 reduction reaction (CO2 RR). The experimental results suggested that the electron migration efficiency at the atomic interface of the MOFs strongly coupled with cellulose is significantly improved. In particular, the CO2 RR to formate activity of CA@PCN-222 photocatalyst greatly increased from 778.2 to 2816.0 µmol g-1 compared with pristine PCN-222 without cellulose acetate. The findings suggest that the strongly coupled metal-ligand moiety at the atomic interface of MOFs may play a synergistic role in heterogeneous catalysts.
Chickpea protein isolate (CPI) is a promising novel plant protein, and protein-flavonoid system has also been applied in various food products. However, the interaction mechanism between CPI and flavonoids remains to be elucidated. In this paper, the affinity behavior between flavonoids and CPI was explained by constructing the three-dimensional quantitative structure-activity relationship (R2 = 0.988, Q2 = 0.777). Subsequently, four representative flavonoids were selected for further study. Multi-spectroscopy analysis showed that the sequence of affinity for CPI was puerarin > apigenin > naringenin > epigallocatechin gallate. Meanwhile, flavonoids altered the secondary structure and spatial conformation of CPI, leading to the static quenching of CPI. Additionally, thermodynamic analysis indicated that hydrogen bonding and van der Waals forces were the main driving forces for complex binding. Molecular docking and molecular dynamics simulations further explored the binding sites and conformations of complexes. This study provides theoretical guidance for in-depth research on the interaction patterns between biomacromolecules and small molecules in food matrices.
Cicer , Flavonoids , Flavonoids/chemistry , Molecular Docking Simulation , Cicer/metabolism , Protein Binding , Binding Sites , Molecular Dynamics Simulation , Thermodynamics , Hydrogen Bonding
