JOURNAL OF MOLECULAR LIQUIDS
·
2024
·
IF 5.3
Chuxin Qi,Lifang Chen,Zhiwen Qi
The heterogeneous liquid–liquid O-glycosidation is a crucial step in pharmaceutical synthesis. Herein, a theoretical methodology based on COSMO-RS, quantum chemical calculations combined with Transformer-CNN model was used to screen ionic liquids (ILs) as phase transfer catalysts (PTCs) to intensify O-glycosidation between 4-nitrophenol and 2,3,4,6-tetra-O-acetyl-α-D-galactopyranosyl bromide. The anions of ILs were screened by the evaluation of ILs hydrophilicity via infinite dilution selectivity of ILs and the molecular descriptor HB_acc3 of the anion using COSMO-RS, a predictive model for thermodynamic properties. Additionally, the binding energy between the phenoxide anion and IL cation was used to assess reaction extent in the aqueous phase through quantum chemical calculation. The cations of ILs were evaluated by the infinite dilution selectivity of the combination between phenoxide anion and IL cations, and physical properties including viscosity and melting point were also predicted using an advanced Transformer-CNN model. The screened IL 1-octyl-3-methylimidazolium acetate and 1-hexyl-3-methylimidazolium acetate were demonstrated its superior catalytic activity for the aromatic O-glycosidation of not only 4-nitrophenol, but also various phenols and thiophenols. Moreover, the presence of PTCs enhances the likelihood of the reactant migrating into another phase. This behavior is validated by COSMO-RS calculated liquid–liquid equilibrium (LLE) and interaction energy analysis. The method provides great potential for screening and designing ILs as phase transfer catalysts for heterogeneous liquid–liquid reactions.
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CHINESE JOURNAL OF POLYMER SCIENCE
·
2022
·Vol. 41
·期 7
·1115-1122
·
IF 3.815
Zhong Chan-Na,Liu Ya-Dong,Tang Juan,Chen Wei-Shuo,Li Shuang-Cheng,Shao Jun,Hou Hao-Qing
Blending of poly(levorotatory-lactic acid) (PLLA) and poly(dextrorotatory-lactic acid) (PDLA) produces the stereocomplex crystallites (PLA SC), which present higher melting temperature and mechanical properties than that of neat PLLA or PDLA. However, in the PLLA/PDLA blends with higher molecular weights, the phase separation occurs and the SC exhibits weak memory after melting, which lead to a small amount of SC together with a large amount of homochiral crystallites (HC) develop during crystallization from the melt. In this study, a small content of graphite oxide was blended with PLLA and PDLA to form ternary blends, and it was exciting to find that the formation of SC was enhanced gradually with the content of graphite oxide. The SC exclusively developed when 2 wt% graphite oxide was incorporated into the PLLA/PDLA, and the crystallinity with ∼50% was received even during fast cooling from the melt (−50 °C/min). The acceleration formation of SC was speculated due to the interaction between PLA molecular chains and the hydroxyl groups on the surface of graphite oxide and the obstruction of proliferation of graphite oxide.
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JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY
·
2026
·
IF 5.3
Jiake Gao,Yujing Zhang,Rui Qu,Qianqian Xu,Zhenjuan Sun,Liya Cui,Chao Wang
Microtubules assembled from α/β-tubulin heterodimers are critical for cell division and well-established anticancer drug targets, making tubulin polymerization inhibitors a viable route for new chemotherapeutics. Guided by structural analysis of colchicine-site binders and tubulin-ligand computational simulations, we rationally designed and synthesized a series of 6-aryl-1-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidines as novel colchicine-binding site tubulin inhibitors. Derivative 9t displayed the strongest antiproliferative potency, with IC₅。 values of 0.065-0.096 μM across tested cancer lines. It exerted minimal toxicity to normal L929 fibroblasts, yielding a selectivity index over 300. Mechanistic assays confirmed 9t suppresses cell-free tubulin polymerization, destroys cellular microtubule architecture, induces persistent G₂/M cell cycle arrest, and activates cancer cell apoptosis. Overall, 9t serves as a promising dual-function tubulin inhibitor with both cytostatic and cytotoxic anticancer effects, meriting further preclinical investigation.
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JOURNAL OF ASIAN NATURAL PRODUCTS RESEARCH
·
2026
·
IF 1.6
Fen Qiu,Xue-Qin He,Yi-Zhang Li,Chun-Feng Wu,Du-Dong Wei,Hao-Yu Liu,Li-Ba Xu
We established in vivo models of hippocampal oxidative injury to investigate the protective effect of Angelica dahurica polysaccharide (ADP) on the hippocampus. ADP alleviated ovariectomized/D-Galactose (OVX/D-Gal)-induced hippocampal damage and enhanced antioxidant capacity (increased SOD/GSH-Px, decreased MDA). Additionally, ADP activated the Nrf2 pathway (upregulated Nrf2, downregulated NQO1/HO-1) and inhibited apoptosis (upregulated Bcl-2, downregulated Bax/cleaved caspase-3). Untargeted metabolomics revealed that ADP reversed seven oxidative stress-related metabolites, and pathway analysis implicated glycerophospholipid metabolism in its antioxidant mechanism. These results demonstrated that ADP protects against OVX/D-Gal-induced hippocampal oxidative injury by activating Nrf2, enhancing antioxidant capacity, inhibiting apoptosis, and regulating glycerophospholipid metabolism.
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Molecular Catalysis
·
2026
·
IF 4.3
Wenhui Li,Jiajia Chen,Jiaolong Fu,Zhi Chen,Xin Ju,Liangzhi Li
Design and fabrication of multifunctional charge-tunable hydrogel carriers. • Molecular docking reveals hydrogen bonding mechanisms in charge-assisted non-covalent immobilization. • PASP/PNIPAM-immobilized enzymes retain 89.7% initial activity after six cycles. • A novel biocatalytic pathway for D-xylose enables efficient rare sugar production. Immobilization of enzymatic cascades is an important tool for the efficient production of value added products, such as rare sugars from biomass monosaccharides. However, there is a lack of biocompatible and inexpensive immobilization carriers with high reusability in immobilizing multiple enzyme proteins currently. In this study, poly-N-isopropylacrylamide (PNIPAM) hydrogels were fabricated and employed to immobilize the enzymatic cascade of glucose isomerase (GI) and D-tagatose-3epimerase (DTE) for the conversion of D-xylose to rare sugar products, D-xylulose and D-ribulose. To attain stable protein attachment and high reusability, PNIPAM microspheres were further grafted by polyaspartic acid (PASP), polyethylene glycol (PEG), polylysine (PL), and anionic polyacrylamide (APAM), obtaining composite hydrogels with tailored surface charges to achieve effective non-covalent immobilization. The enzymatic cascades immobilized by modified PNIPAM hydrogels demonstrated improved thermal stability in the range of 40–70 °C with prolonged enzyme half-lives, and higher conversion of D-xylose. After 6 recycles, PASP/PNIPAM-GI-DTE retained 89.7% initial activity which was superior in enzyme immobilization by PNIPAM. Molecular simulation studies revealed that PASP/PNIPAM formed stable hydrogen bonds with GI and DTE, rationalizing its superior performance. This work proved charge aided immobilization of proteins as a feasible strategy for the production of biomass derived high value chemicals, and provided a practical protocol for industrial scale biomanufacturing. Download: Download high-res image (204KB) Download: Download full-size image
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CHEMICAL ENGINEERING JOURNAL
·
2023
·
IF 15.1
Jinxiang Zuo,Donglei Fu,Pengwei Yan,Shuyu Wang,Yabin Li,Linlu Shen,Yizhen Cheng,Jimin Shen,Jing Kang,Zhonglin Chen
In this study, Al-doped NiFe 2 O 4 (NiAl x Fe 2-x O 4 ) was synthesized by the isomorphic substitution strategy, which was further employed for peroxymonosulfate (PMS) activation to remove 2,4-dichlorophenoxyacetic acid (2,4-D) in water. Doping of Al could construct oxygen vacancies (OVs) in the structure of NiAl x Fe 2-x O 4 , which further facilitates the exposure of metal sites for PMS activation. The removal rate of 2,4-D increased greatly compared to the NiFe 2 O 4 -activated process. By the density functional theory (DFT) process, it was verified that Al was more likely to replace Fe rather than Ni. OVs sites have the lowest adsorption energy of H 2 O ( E ads = -0.95 eV), and easily formed surface hydroxyl groups (–OH), which were further replaced by PMS (HSO 5 - ). The formed surface complex Me-O-O-SO 3 - was readily activated via electron transfer between O-O bond, thus promoting the cleavage of it and inducing SO 4 · - generation. This process induced the high performance of the NiAl x Fe 2-x O 4 /PMS system for effective 2,4-D degradation. Furthermore, the purified water showed relatively low toxicity. The present study proposed new insights into the interface mechanism of PMS triggering.
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Food & Function
·
2022
·Vol. 13
·期 3
·1348-1359
·
IF 6.317
Kangliang Sheng,Jian Yang,Yifan Xu,Xiaowei Kong,Jingmin Wang,Yongzhong Wang
Grape seed proanthocyanidin extract (GSPE) that prevents and alleviates the degenerative changes associated with aging has been receiving extensive attention. In our present work, the ageing model was induced by injection of 500 mg kg−1D-galactose daily for a period of eight weeks. The D-galactose-induced ageing mice model was used for evaluating the effect of GSPE on oxidative stress, inflammation levels and gut microbiota composition. D-Galactose induced oxidative damage and inflammation with a significant increase in malondialdehyde contents, myeloperoxidase activities and the levels of TNF-α and IL-1β, as well as a reduction in the activities of glutathione peroxidase and reduced glutathione. Treatment with different doses of GSPE could significantly improve the antioxidant capacity and inflammation levels in the liver and brain, which is accompanied by increased Lachnospiraceae_NK4A136, Lactobacillus, Bifidobacterium, and Akkermansia, as well as decreased Helicobacter and Alistipes. In addition, the high-dose GSPE group exhibited greater potential to delay the ageing process than the low-dose group. Our results also showed that GSPE administration could downregulate the NLRP3 inflammasome signaling pathway for inhibiting inflammation levels in the brain tissue. This study provided a novel strategy to target the gut microbiota with regard to the effect of GSPE administration on alleviating aging-induced alterations via the gut microbiota–liver axis and gut microbiota–brain axis.
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Foods
·
2022
·Vol. 11
·期 3
·386
·
IF 5.561
Ying Xu,Xuan Yu,Jiaqi Gui,Yiqun Wan,Jinping Chen,Ting Tan,Fan Liu,Lan Guo
A rapid and effective ultra-high performance liquid chromatography (UHPLC) method was developed for the determination of five anthraquinones (emodin, physcion, aloe-emodin, rhein, and chrysophanol) inPolygonum multiflorum. The target compounds were ultrasonically extracted with 70% methanol, followed by dispersive solid-phase extraction (d-SPE) with HC-C18 and desorption with acetonitrile. The five anthraquinones were separated on an ACQUITY UPLC®HSS T3 column (2.1 × 100 mm, 1.8 μm) and detected by a photodiode array detector (PDA) at 254 nm. Under the optimized conditions, linear relationships were achieved in the range of 0.3~100 mg/L for emodin, 0.3~40 mg/L for physcion, 0.1~20 mg/L for aloe-emodin, and 0.05~20 mg/L for rhein and chrysophanol. The limits of detection of the five analytes ranged from 0.01 to 0.08 mg/L, and the recoveries were within the range of 82.8~118.4% with an RSD (n= 6) of 1.0~10.3%. The intra-day and inter-day precision (n= 5) of the five targets were in the range of 1.0~1.8% and 3.0~3.1%, respectively. Furthermore, this method was applied to analyses ofPolygonum multiflorumsamples collected from different regions in China with satisfactory results. All the results indicated that this method is suitable for the detection of five anthraquinones inPolygonum multiflorum.Keywords:anthraquinones;Polygonum multiflorum;d-SPE;UHPLC
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DYES AND PIGMENTS
·
2023
·
IF 4.5
Qiushuang Li,Bing Zhao,Xiangdong Kong,Liyan Wang,Wei Kan,Bo Song,Rui Yu,Pengfei Zhang
Designation and application of the luminescent COFs remains a tough challenge and imperative task because of their limited building block structure, the unavailable raw material, the tedious modification process, or the onefold sensing function. Herein, a fluorinated fluorescent covalent organic framework containing a phenanthro[9,10- d ]imidazole moiety [TFPB-PI(F)–COF] had been successfully designed for Cu 2+ and Al 3+ detection relayed by PO 4 3− . TFPB-PI(F)–COF serves as a highly sensing platform with the superior selectivity toward Cu 2+ and Al 3+ based on the coordination interaction and the chelation enhancement quenching (CHEQ) effect, and the detection limits are 2.3 and 4.2 n mol L −1 , respectively. Subsequently, accompanied with the gradual introduction of PO 4 3− , TFPB-PI(F)–COF@M (Cu 2+ and Al 3+ ) complex is wrecked due to electrostatic attraction with the detection limit of 10 n mol L −1 , led to the fluorescent recovery of TFPB-PI(F)–COF. Furthermore, the reversible fluorescent performance by the mode of “on–off–on” is perfect. Besides, the established relayed method can be successfully employed for the analysis of Cu 2+ and Al 3+ in environmental water samples with recoveries of 96.00–104.63 % and RSD <4.62 %. Moreover, the fluorescent images for the visual detection of Cu 2+ is also fabricated in living HeLa cells, which provides a modest contribution and an effective platform to the biological analysis.
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BIOCHEMICAL ENGINEERING JOURNAL
·
2023
·
IF 3.9
Xiao-Jian Zhang,Min Cao,Yi-Fei Luo,Meng-Yu Huang,Fang-Ying Zhu,Zhi-Qiang Liu,Yu-Guo Zheng
D-pantolactone (D-PL) is the crucial chiral intermediate for the synthesis of D-pantothenic acid. The asymmetric synthesis of D-PL from ketopantothenic acid lactone (KPL) using conjugated polyketide reductases (CPRs) exhibited high catalytic efficiency and high enantioselectivity. A novel conjugated polyketide reductase KbCPR was isolated from Kazachstania barnettii and the mutant KbCPR Y29K/R65N/K215R was developed with the improved activity by 9.0 folds and the enhanced k cat / K m value by 2.6 folds than the wild-type based on integrated substrate pocket alteration strategy, to alter the substrate channel, to regulate the pocket size, and to facilitate proton transfer. An organic-aqueous biphase biosystem containing 40% dibutyl phthalate (v/v) was constructed to inhibit the hydrolysis of KPL and improve the catalytic efficiency. The time-space yield of 892.9 g L -1 d -1 was achieved, which was higher than ever reported. Furthermore, the organic-aqueous biphase system was employed for the first time in the multi-enzymatic system for D-PL preparation from L-pantolactone (L-PL), without any accumulation of KPL intermediate, high concentration of 1 M L-PL was 95.5% converted to D-PL, with the final production e.e. of >99.9%.
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BIOPROCESS AND BIOSYSTEMS ENGINEERING
·
2021
·Vol. 44
·期 10
·2193-2204
·
IF 3.21
He Song,Wu Xiaomei,Ma Baodi,Xu Yi
The novel Ni-NTA-functionalized magnetic chitosan microspheres (MCS-NTA-Ni) were prepared via amino functionalization of MCS with epichlorohydrin and ethylenediamine, followed by the introduction of the aldehyde groups and NTA in turn, and nickel (II) ions were chelated in the end. MCS-NTA-Ni contained numerous long-armed NTA-Ni surface groups, ensuring high enzyme loading and providing more space and flexibility to attach enzymes and maintain their activity. This microsphere can have highly selective adsorption of his-tagged recombinant protein. The his-tagged recombinant Microbacterium esterase of E. coli BL21 (DE3)/pET21a-EstSIT01 was first immobilized on MCS-NTA-Ni by affinity fixation, giving high immobilization yield (90.1%) and enzyme loading (120 mg/g). Compared with free esterase, the immobilized esterase was found to exhibit higher pH stability and thermal stability. In addition, the immobilized esterase had excellent reusability for the synthesis of key chiral intermediate of d -biotin and the substrate conversion could still keep 100% after 8 cycles continuously.
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INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
·
2020
·Vol. 21
·期 5
·1836
·
IF 4.556
Kaiyue Sun,Yingting Sun,Heyang Li,Dongyao Han,Yuting Bai,Rong Zhao,Zijiao Guo
We aimed to study the effects of an ethyl acetate fraction ofPhysalis alkekengi(PAE) ond-galactose (d-gal)-induced senescence and the underlying mechanism. Firstly, analysis of the phytochemical composition revealed total flavonoids, total phenolics, total saponins, rutin, and luteolin contents of 71.72 ± 2.99 mg rutin equivalents/g, 40.19 ± 0.47 mg gallic acid equivalents/g, 128.13 ± 1.04 mg oleanolic acid equivalents/g, 1.67 ± 0.07 mg/g and 1.61 ± 0.01 mg/g, respectively. The mice were treated withd-gal for six weeks, and from the fifth week, the mice were administered with PAE by gavage once a day for five weeks. We found significantd-gal-induced ageing-related changes, such as learning and memory impairment in novel object recognition and Y-maze, fatigue in weight-loaded forced swimming, reduced thymus coefficient, and histopathological injury of the liver, spleen, and hippocampus. The PAE effectively protected from such changes. Further evaluation showed that PAE decreased the senescence-associatedβ-galactosidase of the liver, spleen, and hippocampus, as well as the oxidative stress of the liver, plasma, and brain. The abundance of flavonoids, phenols, and saponins in PAE may have contributed to the above results. Overall, this study showed the potential application of PAE for the prevention or treatment of ageing-associated disorders.Keywords:Physalis alkekengi;learning and memory;exercise endurance;cellular senescence;oxidative stress
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