CHIRALITY
·
2024
·Vol. 36
·期 7
·e23697
·
IF 2.8
Chaoheng Jia,Futao Li,Anqi Li,Qiwen Li,Lu Huang
Allyl-β-CD was synthesized and used as the chiral functional monomer to prepare chiral organic polymer monolithic columns in capillary HPLC. First, the enantioselectivity of the prepared allyl-β-CD modified organic polymer monolithic capillary columns was investigated. Then, the influences of enantioseparation conditions of chiral drugs were further explored. Finally, the recognition mechanism was studied by molecular docking with AutoDock. Complete enantioseparations of four chiral drugs as well as partial enantioseparations of eight chiral drugs have been achieved. Results showed that the RSD values for run-to-run, day-to-day, and column-to-column variations ranged from 1.2% to 4.6%, 1.4% to 4.7%, and 2.0% to 6.1%, respectively. The enantioselectivity factor rather than resolution is correlated with the binding free energy difference between enantiomers with allyl-β-CD. Furthermore, the abundant ether bonds, hydroxyl groups, and hydrophobic cavities in cyclodextrin are responsible for the enantioseparation ability of the chiral monolithic capillary columns.
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Science China-Chemistry
·
2025
·
IF 9.7
Chen Qianqian,Xu Haoxing,Zhao Bingyue,Patehebieke Yeersen,Zhao Zerun,Wang Xiao
The selective nucleoside synthesis through direct condensation between nucleobase and unactivated sugar in aqueous media has long been a formidable obstacle for the early chemical transformations hypothesized to construct the RNA World, due to product complexity and the low selectivity of the desired isomer. The preference of β-furanoside, the extant RNA component, has never been documented. Here we report an aqueous ribosylation mediated by divalent transition-metal ions, which unprecedentedly enhances the selectivity of furanosyl ribonucleosides as opposed to the traditionally predominating pyranosyl ones, with the furanoside/pyranoside ratio reaching up to 9/1. Furthermore, β-furanoside stands out for the first time as the most prevalent isomer in the presence of zinc and ammonium salts. The mechanism of this selectivity is elucidated with density functional theory calculations. The selectivity for β-furanoside can be further elevated via the adsorption on a zinc mineral. These findings exhibit as the first example that the selection of nucleosides with the desired, canonical configuration might be completed in the early stage of the RNA-forming process as opposed to later evolution, promoted by simple and widespread transition-metal minerals. The study may also find its value in synthetic chemistry as a guideline for developing a sustainable and selective glycosylation process.
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FUEL
·
2024
·
IF 6.7
Fa-Peng Wu,Le-Le Qiu,Yun-Peng Zhao,Zong-Pin Fu,Jing Liang,Jian Xiao,Jian Li,Fang-Jing Liu,Jing-Pei Cao
Hydrogenolysis of β-O-4 linkages in lignin to produce aromatic compounds is attractive but challenging. Currently, external hydrogen source like hydrogen gas or hydrogen-donor solvent is necessary during hydrogenolysis, leading to high cost and low selectivity of products. Herein, a NiCu/Al 2 O 3 catalyst was prepared for self-hydrogen transfer hydrogenolysis (SHTH) of C β -O bond using inherent C α H-OH structure as H-source. A β-O-4 model compound, 2-phenoxy-1-phenethanol, was completely transformed into acetophenone and phenol at 220 ℃ under 1 MPa N 2 for 2h. The SHTH reaction proceeded through a dehydrogenation reaction followed by a hydrogenolysis reaction. Hydrogen radicals released from C α H-OH group generated a “hydrogen pool” on the catalyst surface, which inserted into the formed β-O-4 ketone intermediate to cleave the C β -O bond. The catalyst presented outstanding reusability and universality during the SHTH reaction. Moreover, the methoxy groups at aryl positions impeded the SHTH process, and the steric effect was related to the amount and position of methoxy groups. This study realizes the utilization of structural hydrogen from lignin model compounds for its C β -O bond cleavage , providing an economical and sustainable method toward lignin valorization.
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JOURNAL OF MOLECULAR STRUCTURE
·
2024
·
IF 4
Lei Chen,Yang Song,Lian Deng,Jianpeng Liu,Jiabao Liu,Daobing Jiang,Xiaoshuang Dai,Ke Mei,Junda Liu,Neng Qiu
Podophyllotoxin (PPT) has excellent antitumor activity. However, poor water solubility and severe adverse effects hinder its extensive clinical applications. To effectively utilize PPT to fight against cancer, PPT was conjugated with adamantanamine (Ad) via glutathione (GSH) response disulfide bond and the resulting PPT-SS-AD was incorporated in β-cyclodextrin (β-CD) and hydroxypropyl-β-cyclodextrin (HP-β-CD) to generate high-affinity PPT-SS-AD/β-CD and PPT-SS-AD/HP-β-CD inclusion complexes. By conjugating with AD, the stability constants ( K s ) of PPT-SS-AD/β-CDs were notably higher than that of PPT/β-CDs. In addition, the water solubility of PPT-SS-AD/β-CD and PPT-SS-AD/HP-β-CD increased 5.1-fold and 8.71-fold compared to free PPT, respectively. Both PPT-SS-AD/β-CD and PPT-SS-AD/HP-β-CD inclusion complexes exhibited accelerated release in the presence of DTT and at acidic condition. The inclusion complex with hydrophilic CD and hydrophobic PPT could self-assemble into nanosized particles with spherical shape. Cell uptake studies showed that uptake of PPT-SS-AD/β-CD NPs was 2.12-fold greater than that of PPT. Moreover, the in vitro studies showed that the cytotoxic effects of PPT-SS-AD/β-CD and PPT-SS-AD/HP-β-CD inclusion complexes were also enhanced compared to free PPT and the most significant cell growth inhibition was observed in Hela cells. Our study demonstrates the potential of utilizing adamantanamine modification to enhance the complexation of anticancer drugs with cyclodextrins and subsequently boosting the anticancer efficacy.
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LWT-FOOD SCIENCE AND TECHNOLOGY
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2024
·
IF 6
Zihao Chen,Min Fu,Jun Chen,Guowen Zhang,Ti Li,Qin Geng,Taotao Dai
Molecular docking simulations and multispectral approaches were used to study the non-covalent interactions between β-lactoglobulin (β-LG) and chosen luteolin (Lu), isoorientin (Iso), and cynaroside (Cyn). The fluorescence quenching results demonstrated that Lu, Iso, and Cyn spontaneously formed stable complexes with β-LG through static quenching. Thermodynamic parameters and molecular docking simulations demonstrated that hydrogen bonds were the primary forces driving the interactions between the protein and flavonoids. The binding constants followed the order: β-LG-Lu (2.87 × 10⁴ L/mol) > β-LG-Iso (1.83 × 10⁴ L/mol) > β-LG-Cyn (1.52 × 10⁴ L/mol). Additionally, the C-glycosylated flavonoid (Iso) showed a higher propensity to form hydrogen bonds with β-LG compared to the O-glycosylated flavonoid (Cyn). The results of circular dichroism indicated that the β-LG structure became looser with the introduction of Lu, Iso, and Cyn. Furthermore, the assembly of β-LG-flavonoid complexes decreased the surface hydrophobicity and oil-water interfacial tension of β-LG, improved its foaming and emulsifying capabilities, and protected the antioxidant properties of the flavonoids to a certain extent. This study investigated the interaction mechanisms between flavonoids with different glycosyl types and β-LG, providing insights for the incorporation of suitable flavonoids into dairy products, and offering theoretical perspectives on preserving the antioxidant properties of flavonoids.
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CHEMICAL ENGINEERING JOURNAL
·
2024
·
IF 13.3
Yun Shao,Ni Gan,Bingbing Gao,Bingfang He
The production of low-lactose and lactose-free milk remains a critical challenge. Novel enzyme immobilization integrated with the flow reactor that could be applied to hydrolyze milk with cost-effectiveness, facilitation, and safety is highly expected. Here, we present a novel continuous-flow bioreactor loaded with β-galactosidase (β-Gal) covalently immobilized 3D-printed scaffolds for the production of lactose-free milk. 3D-printed polylactic acid (PLA) scaffolds modified by self-assembly of polyethyleneimine and sodium hyaluronate layers are rapidly branched with functional groups, followed by covalent immobilization of β-Gal using genipin as the cross-linker. The use of genipin allows efficient and stable immobilization of the enzyme (92.87 % immobilization efficiency), and the immobilized enzyme retains 90.53 % activity after 6th repeated use. Moreover, the 3D-printed scaffolds integrated into the flow reactor perturbed the fluids in the different reactors through directional channels, which improved the internal mass transfer to achieve high catalytic activity (94.20 % lactose hydrolysis efficiency). The lactose residues of milk reacted in the β-Gal flow reactor for 6 and 12 h were 1.87 g dL -1 and 0.38 g dL -1 , which fully met the requirements of the national food safety standards for low-lactose and lactose-free milk. Due to the high efficiency of enzyme immobilization and the stable catalytic activity of the reactor, it has a broad application prospect for the production of low-lactose and lactose-free milk and other biocatalytic fields.
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CHINESE JOURNAL OF CHEMICAL ENGINEERING
·
2024
·
IF 3.7
Xi Quan,Jun Zhang,Linlin Yin,Wei Zuo,Yu Tian
In this work, a novel composite material based on β-cyclodextrin-immobilized sodium alginate aerogel (β-CD/NaAlg) was developed utilizing cross-linker of epichlorohydrin and applied as an adsorbent to remove tetracycline antibiotics from reclaimed wastewater. A series of characterizations were utilized to confirm the successful synthesis of the adsorbent and this β-CD/NaAlg presented a three-dimensional network at the nano or micro scale. Under optimal conditions (pH=4, t =8 h, β-CD: NaAlg=9, adsorbent dosage=1.5 g·L –1 ), the maximum removal rate of β-CD/NaAlg to tetracycline was 70%. The adsorption behavior of tetracycline on β-CD/NaAlg conformed to the Freundlich isotherm model ( R 2 =0.9977) and the pseudo-second-order kinetic model ( R 2 =0.9993). Moreover, the adsorbent still removed 55.3% of tetracycline after 5 cycles. Specially, the adsorbent was integrated with ultrafiltration to adsorb tetracycline antibiotics from simulated reclaimed wastewater, and the removal rate of tetracycline reached 78.9% within 2 hours. The existence of Cr (VI) had a negligible impact on tetracycline removal, while the presence of humic acid exhibited a promoting effect. The possible adsorption mechanisms were also elucidated through X-ray photoelectron spectroscopy and density functional theory analysis. In summary, β-CD/NaAlg represents an environmentally friendly, efficient, and sustainable adsorbent for removing tetracycline antibiotics from reclaimed water.
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Reaction Chemistry & Engineering
·
2024
·
IF 3.4
Yinghui Mu,Xin Ju,Cuiying Hu,Lishi Yan,Jiayi Tian,Su Ma,Liangzhi Li
Protein surface charge engineering has promising applications for a deeper understanding of the adsorption and action mechanisms between enzymes and substrates. The engineering modification of β-glucosidase (BGL) is conducive to greatly reducing the negative feedback inhibition in biomass resource utilization and improving the utilization efficiency. Herein, the mutants BGL-14 and BGL-1, which had the largest difference in surface ζ-potential (−12.5 mV and −4.6 mV) obtained by rational design in previous studies, were selected to explore their adsorption behaviors on cellulose and lignin using an adsorption isotherm model. The results showed that more negative charges on the enzyme surface facilitated adsorptive contact with substrates while repelling lignin to reduce competitive adsorption, and that the monolayer coverage might be the main mechanism for cellulose/lignin adsorption of enzyme. Secondly, commercial cellulases were added to the modified BGLs to form a “cocktail” of enzymes (BGL-C) to synergistically participate in the in situ saccharification of biomass pretreated with ionic liquids (ILs). The BGL-14-C synergistic hydrolysis system presented a strong conversion ability in low concentrations of ILs, and its catalytic biomass production of reducing sugars at 5% (v/v) 1-ethyl-3-ethyl-imidazolium diethylphosphate ([EEIM]DEP) reached a yield of 1.24 g L−1, which was 130% and 136% of that of WT-C and BGL-1-C, respectively. BGL-1-C, on the other hand, exhibited higher thermal stability, with the catalytic rate remaining at 51% when the temperature was increased from 50 °C to 70 °C in 1-ethyl-3-methyl-imidazolium diethylphosphate ([EMIM]DEP). Our study delves into the role of enzyme surface charge in reducing unproductive adsorption and increasing the probability of contact with the substrate, providing a theoretical basis for understanding the role of surface charge in mixed systems.
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Journal of Environmental Chemical Engineering
·
2025
·
IF 7.2
Rongxin Zhao,Hengtong Xia,Shaojie Gong,Jiawei Yang,Jie Wang,Xiaoshuang Yin,Ying Liu,Wenzhong Yang,Hui Xu
This study presents a green scale inhibitor design paradigm through the precision synthesis of β-cyclodextrin-grafted poly (tert-butyl acrylate) (P t BA) star polymers via atom transfer radical polymerization (ATRP), followed by hydrolysis to yield poly (acrylic acid) (β-CD-PAA). Structural characterization by FTIR 1 H NMR and GPC confirmed well-defined architectures with tunable PAA arm lengths ( Mₙ = 12–58 kDa, Đ = 1.05–1.15). The star topology demonstrated exceptional dual functionality: (1) Scale inhibition – achieving 86.36 % CaCO 3 inhibition at 55 mg/L and 96.87 % CaSO 4 inhibition at 6 mg/L, outperforming linear polyacrylic acid by 15–32 % efficiency; (2) Scale dissolution – maintaining excellent conductivity recovery via colloidal stabilization. Systematic evaluation revealed robust performance across harsh conditions (pH 4–12, 60–90 °C). Multiscale characterizations (i.e., SEM, XRD) unveiled a dual mechanism: multidentate Ca 2+ chelation and 3D steric hindrance that distorted crystal nuclei and promoted metastable vaterite formation. This work establishes star-shaped polysaccharide derivatives as next-generation scale inhibitors, offering a sustainable alternative to phosphorus-based inhibitors while advancing molecular-level understanding of topology-dependent scaling control.
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SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
·
2025
·
IF 4.6
Zhenghao Jiang,Siru Chen,Min Hou,Qian Yu,Guizhou Gu,Jiaqi Guo,Xianming Kong
A facile, green and effective method was developed to synthesis porous β -cyclodextrin/diatomite ( β -CD/DA) composite, the β -CD was crosslinked onto the surface of DA via a mild reaction conditions. The β -CD/DA shown good thermal stability and adsorption capability, that was successfully used for remove organic dyes from water system with efficiency nearly achieve to 100 %. Furthermore, the mechanism of the adsorption of organic dyes by macrocyclic molecules was investigated through the NMR spectra. The downfield NMR shift of the proton resonances of included R6G were observed from inclusion complex of R6G/ β -CD. The downfield shift of the NMR peak of the R6G was due to the hydrogen bonding interaction formed during the adsorption process. These result would be very meaningful for studying the mechanism of the adsorption of organic dyes by macrocyclic molecules.
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JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
·
2024
·
IF 5.8
Shuang Wang,Huihui Zhang,Chunyan Yu,Yue Liu,Yanju Lu,Lu Li
In this study, Co-Corrin/C catalysts with corrin active skeleton were prepared by pyrolysis under anaerobic conditions using vitamin B12 (VB12) as a precursor and activated carbon with rich mesoporous structure as a carrier. The Co-Corrin/C catalyst was applied to the oxidative cleavage reaction of lignin, showing a 92.74 % breakage of β-O-4 bonds. Density functional theory (DFT) calculations indicate that the low energy gap difference of Co-Corrin/C promotes electron transfer between Co and O. Meanwhile, the pyrrole ring in the corrin structure will be adsorbed and bonded to oxygen, which promotes the generation of large amounts of oxygen free radicals. The C α -OH bond in the lignin aliphatic chain is oxidized to C α =O bond under the action of oxygen radicals, which reduces the dissociation energy of the β-O-4 bond and significantly improves the oxidation efficiency. Cycling experiments proved that Co-Corrin/C has good stability.
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ACS Applied Materials & Interfaces
·
2025
·
IF 8.2
Xingang Liu,Xi Li,Xingneng Wei,Junyu Chen,Yijun Li,Chuhong Zhang
Porous poly(vinylidene fluoride) (PVDF) attracts considerable attention for mechanical energy harvesting and self-powered systems owing to its exceptional electromechanical coupling capabilities. Supercritical carbon dioxide foaming (SCF) that features solvent-free and green nature is one of the most preferable approaches to construct controllably porous polymers. Nonetheless, the electroactive β-phase of PVDF remains elusive during SCF due to its instability under an elevated temperature. Herein, we pioneer the use of ionic liquid (IL)-assisted SCF for the fabrication of self-polarized β-PVDF piezoelectric foam with tailored cells. IL incorporation not only facilitates CO2 infusion but also catalyzes the formation and preservation of β-phase crystals throughout the SCF process, culminating in a PVDF foam with an exceptionally high β-phase content (98%). Furthermore, the constructed honeycomb-like pore can effectively absorb external forces and significantly amplify the compressive strain, substantially enhancing the piezoelectric output of the PVDF foam. Impressively, PVDF foam with circumferential pore delivers a maximum piezoelectric output of 19.1 V, setting a new benchmark for SCF fabricated PVDF-based foam PEH. This advanced piezoelectric PVDF foam demonstrates significant potential as a flexible sensor for real-time monitoring of human foot pressure, highlighting its utility in adaptive sensing applications.
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