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The Journal of Chemical Physics Jan 2024The energy of a many-particle system is not convex with respect to particle number for r-k interparticle repulsion potentials if k > log34 ≈ 1.262. With such...
The energy of a many-particle system is not convex with respect to particle number for r-k interparticle repulsion potentials if k > log34 ≈ 1.262. With such potentials, some finite electronic systems have ionization potentials that are less than the electron affinity: they have negative band gap (chemical hardness). Although the energy may be a convex function of the number of electrons (for which k = 1), it suggests that finding an analytic proof of convexity will be very difficult. The bound on k is postulated to be tight. An apparent signature of non-convex behavior is that the Dyson orbital corresponding to the lowest-energy mode of electron attachment has a vanishingly small amplitude.
PubMed: 38275194
DOI: 10.1063/5.0179137 -
Journal of Food Science Mar 2024C-phycocyanin (C-PC) is a natural high-value blue phycobiliprotein from Spirulina platensis, which has wide biological applications in food, pharmaceutical, and...
C-phycocyanin (C-PC) is a natural high-value blue phycobiliprotein from Spirulina platensis, which has wide biological applications in food, pharmaceutical, and cosmetics. However, the freshness of S. platensis powder (SPP) materials and C-PC purification play critical roles in evaluating the stability and bioactivities of C-PC, which severely affect its commercial application. This study investigated the effect of spray-dried SPP freshness on the biofunctional activities of analytical grade C-PC (AGC-PC). The yield of AGC-PC extracted from spray-dried SPP could reach 101.88 mg/g (75% recovery ratio) after purification by reversed phase high-performance liquid chromatography (RP-HPLC) system. The half-life period (t ) of AGC-PC stability at 60°C and 8000 lux light could remain 171.70 min and 176.11 h within 6 months storage of spray-dried SPP. The emulsifying activity index (EAI) and foaming capacity (FC) of AGC-PC from fresh-dried SPP showed maximum values of 68.64 m /g and 252.9%, respectively. The EC of AGC-PC from fresh spray-dried SPP on 2,2-diphenyl-1-picrylhydrazyl (DPPH) and 2,2'-azinobis(3-ethylbenzothiazoline -6-sulfonic acid (ABTS+·) scavenging activity could reach 63.76 and 92.93 mg/L, respectively. The EC of AGC-PC from fresh spray-dried SPP on proteinase inhibition and anti-lipoxygenase activity were 302.96 and 178.8 mg/L, respectively. The stability and biofunctional activities of AGC-PC remained stable within 6 months storage of SPP, and then rapidly decreased after 9 months storage due to the disintegration of the trimeric (αβ) and hexameric (αβ) forms of C-PC. It is concluded that the optimal storage period of SPP for preparation of AGC-PC in commercial use should be less than 6 months. PRACTICAL APPLICATION: The C-phycocyanin (C-PC) from dried Spirulina platensis powder (SPP) has been widely applied in food nutritional, florescent markers, pharmaceuticals, cosmetics, etc, due to its blue color, fluorescence, and antioxidant properties. However, the effect of dried SPP freshness on the stability and functional activity of C-PC has been rarely reported. This study found that the thermostability, photostability, emulsifying, antioxidant, and anti-inflammatory activities of analytical grade C-PC (AGC-PC) significantly decreased after 6 months storage of SPP. Based on investigations, we have proposed that the suitable storage time of dried SPP for preparation of AGC-PC in commercial application should be within 6 months.
Topics: Phycocyanin; Antioxidants; Powders; Spirulina
PubMed: 38258911
DOI: 10.1111/1750-3841.16931 -
The Journal of Physical Chemistry... Feb 2024In this Letter, we present a pioneering analysis of the density functional approximations (DFAs) beyond the generalized gradient approximation (GGA) for predicting...
In this Letter, we present a pioneering analysis of the density functional approximations (DFAs) beyond the generalized gradient approximation (GGA) for predicting two-photon absorption (2PA) strengths of a set of push-pull π-conjugated molecules. In more detail, we have employed a variety of meta-generalized gradient approximation (meta-GGA) functionals, including SCAN, MN15, and M06-2X, to assess their accuracy in describing the 2PA properties of a chosen set of 48 organic molecules. Analytic quadratic response theory is employed for these functionals, and their performance is compared against the previously studied DFAs and reference data obtained at the coupled-cluster CC2 level combined with the resolution-of-identity approximation (RI-CC2). A detailed analysis of the meta-GGA functional performance is provided, demonstrating that they improve upon their predecessors in capturing the key electronic features of the π-conjugated two-photon absorbers. In particular, the Minnesota functional MN15 shows very promising results as it delivers pleasingly accurate chemical rankings for two-photon transition strengths and excited-state dipole moments.
PubMed: 38252270
DOI: 10.1021/acs.jpclett.3c03513 -
ACS Omega Jan 2024In this paper, NiSb/NiTe/Ni composites were smoothly developed via the microwave method for supercapacitors. The synthesis of NiSb/NiTe crystals was revealed by X-ray...
In this paper, NiSb/NiTe/Ni composites were smoothly developed via the microwave method for supercapacitors. The synthesis of NiSb/NiTe crystals was revealed by X-ray photoelectron spectroscopy and X-ray diffraction. The analytic results of scanning electron microscopy and energy dispersive spectroscopy uncover the microscopic morphology as well as the constituent elements of the composites. Self-supported NiSb/NiTe is a supercapacitor cathode that combines high capacitance with excellent cycling stability. The obtained composite electrode displayed remarkable electrochemical properties, presenting a special capacitance of 1870 F g (1 A g) and 81.5% of the original capacity through 30,000 times (10 A g) of the charging/discharging process. Further, an asymmetric supercapacitor was prepared employing NiSb/NiTe as a cathode and activated carbon as an anode. NiSb/NiTe//AC exhibited a high energy density of 224.6 uW h cm with a power density of 750 μW cm and provided a favorable cycling stability of 83% after 10,000 cycles.
PubMed: 38250415
DOI: 10.1021/acsomega.3c07385 -
Antioxidants (Basel, Switzerland) Jan 2024There is a growing interest in the use of natural compounds to tackle inflammatory diseases and cancers. However, most of them face the bioavailability and solubility...
There is a growing interest in the use of natural compounds to tackle inflammatory diseases and cancers. However, most of them face the bioavailability and solubility challenges to reaching cellular compartments and exert their potential biological effects. Polyphenols belong to that class of molecules, and numerous efforts have been made to improve and overcome these problems. Curcumin is widely studied for its antioxidant and anti-inflammatory properties as well as its use as an anticancer agent. However, its poor solubility and bioavailability are often a source of concern with disappointing or unexpected results in cellular models or in vivo, which limits the clinical use of curcumin as such. Beside nanoparticles and liposomes, cyclodextrins are one of the best candidates to improve the solubility of these molecules. We have used lysine and cyclodextrin to form a water-soluble curcumin complex, named NDS27, in which potential anti-inflammatory effects were demonstrated in cellular and in vivo models. Herein, we investigated for the first time its direct free radicals scavenging activity on DPPH/ABTS assays as well as on hydroxyl, superoxide anion, and peroxyl radical species. The ability of NDS27 to quench singlet oxygen, produced by rose bengal photosensitization, was studied, as was the inhibiting effect on the enzyme-catalyzed oxidation of the co-substrate, luminol analog (L012), using horseradish peroxidase (HRP)/hydrogen peroxide (HO) system. Finally, docking was performed to study the behavior of NDS27 in the active site of the peroxidase enzyme.
PubMed: 38247504
DOI: 10.3390/antiox13010080 -
Physical Review. E Dec 2023Single-molecule stretching experiments are widely utilized within the fields of physics and chemistry to characterize the mechanics of individual bonds or molecules, as...
Single-molecule stretching experiments are widely utilized within the fields of physics and chemistry to characterize the mechanics of individual bonds or molecules, as well as chemical reactions. Analytic relations describing these experiments are valuable, and these relations can be obtained through the statistical thermodynamics of idealized model systems representing the experiments. Since the specific thermodynamic ensembles manifested by the experiments affect the outcome, primarily for small molecules, the stretching device must be included in the idealized model system. Though the model for the stretched molecule might be exactly solvable, including the device in the model often prevents analytic solutions. In the limit of large or small device stiffness, the isometric or isotensional ensembles can provide effective approximations, but the device effects are missing. Here a dual set of asymptotically correct statistical thermodynamic theories are applied to develop accurate approximations for the full model system that includes both the molecule and the device. The asymptotic theories are first demonstrated to be accurate using the freely jointed chain model and then using molecular dynamics calculations of a single polyethylene chain.
PubMed: 38243517
DOI: 10.1103/PhysRevE.108.064503 -
International Journal of Biological... Mar 2024Diabolican is an exopolysaccharide (EPS) produced by Vibrio diabolicus HE800, a mesophilic bacterium firstly isolated from a deep-sea hydrothermal field. Its...
Diabolican is an exopolysaccharide (EPS) produced by Vibrio diabolicus HE800, a mesophilic bacterium firstly isolated from a deep-sea hydrothermal field. Its glycosaminoglycan (GAG)-like structure, consisting of a tetrasaccharide repeating unit composed of two aminosugars (N-acetyl-glucosamine and N-acetyl-galactosamine) and two glucuronic acid units, suggested to subject it to regioselective sulfation processes, in order to obtain some sulfated derivatives potentially acting as GAG mimics. To this aim, a multi-step semi-synthetic approach, relying upon tailored sequence of regioselective protection, sulfation and deprotection steps, was employed in this work. The chemical structure of the obtained sulfated diabolican derivatives was characterized by a multi-technique analytic approach, in order to define both degree of sulfation (DS) and sulfation pattern within the polysaccharide repeating unit, above all. Finally, binding affinity for some growth factors relevant for biomedical applications was measured for both starting diabolican and sulfated derivatives thereof. Collected data suggested that sulfation pattern could be a key structural element for the selective interaction with signaling proteins not only in the case of native GAGs, as already known, but also for GAG-like structures obtained by regioselective sulfation of naturally unsulfated polysaccharides.
Topics: Sulfates; Polysaccharides; Glycosaminoglycans; Oligosaccharides; Intercellular Signaling Peptides and Proteins
PubMed: 38242385
DOI: 10.1016/j.ijbiomac.2024.129483 -
Scientific Reports Jan 2024The elimination of hazardous industrial pollutants from aqueous solutions is an emerging area of scientific research and a worldwide problem. An efficient catalyst,...
The elimination of hazardous industrial pollutants from aqueous solutions is an emerging area of scientific research and a worldwide problem. An efficient catalyst, Ag-CuO was synthesized for the degradation of methylene blue, the chemical sensing of ammonia. A simple novel synthetic method was reported in which new plant material Capparis decidua was used for the reduction and stabilization of the synthesized nanocatalyst. A Varying amount of Ag was doped into CuO to optimize the best catalyst that met the required objectives. Through this, the Ag-CuO nanocomposite was characterized by XRD, SEM, HR-TEM, EDX, and FTIR techniques. The mechanism of increased catalytic activity with Ag doping involves the formation of charge sink and suppression of drop back probability of charge from conduction to valance band. Herein, 2.7 mol % Ag-CuO exhibited better catalytic activities and it was used through subsequent catalytic experiments. The experimental conditions such as pH, catalyst dose, analyte initial concentration, and contact time were optimized. The as-synthesized nanocomposite demonstrates an excellent degradation efficacy of MB which is 97% at pH 9. More interestingly, the as-synthesized catalyst was successfully applied for the chemical sensing of ammonia even at very low concentrations. The lower limit of detection (LLOD) also called analytic sensitivity was calculated for ammonia sensing and found to be 1.37 ppm.
PubMed: 38238395
DOI: 10.1038/s41598-024-51391-2 -
Journal of Environmental Management Feb 2024Herbicide abuse has a significantly negative impact on soil microflora and further influences the ecological benefit. The regulating measures and corresponding...
Herbicide abuse has a significantly negative impact on soil microflora and further influences the ecological benefit. The regulating measures and corresponding mechanisms mitigating the decreased bacterial diversity due to herbicide use have rarely been studied. A field experiment containing the application gradient of an efficient maize herbicide thiencarbazone-methyl·isoxaflutole was performed. The relationship between soil bacterial community and thiencarbazone-methyl·isoxaflutole use was revealed. Modified attapulgite was added to explore its impacts on soil microflora under the thiencarbazone-methyl·isoxaflutole application. Based on the analytic network process-entropy weighting method-TOPSIS method model, the ecological benefit focusing on microbial responses was quantitatively estimated along with technical effectiveness and economic benefit. The results showed that the diversity indices of soil microflora, especially the Inv_Simpson index, were reduced at the recommended, 5 and 10 times the recommended dosages of thiencarbazone-methyl·isoxaflutole use. The Flavisolibacter bacteria was negatively correlated with the residues in soils based on the random forest model and correlation analysis, indicating a potential degrader of thiencarbazone-methyl·isoxaflutole residues. The structural equation model further confirmed that the high soil water content and soil pH promoted the function of Flavisolibacter bacteria, facilitated the dissipation of thiencarbazone-methyl·isoxaflutole residues and further improved the diversity of soil microflora. In addition, the presence of modified attapulgite was found to increase the soil pH, which may improve bacterial diversity through the regulating pathway. This explained the high ecological benefits of the treatment where the thiencarbazone-methyl·isoxaflutole was applied at the recommended dosage rates in conjunction with modified attapulgite addition. Therefore, the comprehensive benefits of thiencarbazone-methyl·isoxaflutole application with a focus on ecological benefits can be improved by regulating the soil pH with modified attapulgite.
Topics: Herbicides; Soil; Bacteria; Soil Microbiology; Isoxazoles; Magnesium Compounds; Silicon Compounds
PubMed: 38194872
DOI: 10.1016/j.jenvman.2024.120037 -
The Journal of Chemical Physics Jan 2024The dynamics of viscoelastic fluids are governed by a memory function, essential yet challenging to compute, especially when diffusion faces boundary restrictions. We...
The dynamics of viscoelastic fluids are governed by a memory function, essential yet challenging to compute, especially when diffusion faces boundary restrictions. We propose a computational method that captures memory effects by analyzing the time-correlation function of the pressure tensor, a viscosity indicator, through the Stokes-Einstein equation's analytic continuation into the Laplace domain. We integrate this equation with molecular dynamics simulations to derive necessary parameters. Our approach computes nuclear magnetic resonance (NMR) line shapes using a generalized diffusion coefficient, accounting for temperature and confinement geometry. This method directly links the memory function with thermal transport parameters, facilitating accurate NMR signal computation for non-Markovian fluids in confined geometries.
PubMed: 38193557
DOI: 10.1063/5.0179178