JOURNAL OF PHYSICAL CHEMISTRY B
·
2023
·
IF 3.3
Zhuanfang Jing,Yongquan Zhou,Toshio Yamaguchi,Koji Ohara,Jianming Pan,Guangguo Wang,Fayan Zhu,Hongyan Liu
The underlying recognition mechanisms of alkali metal ions by crown ethers in aqueous solutions are yet to be fully understood at the molecular level. We report direct experimental and theoretical evidence for the structure and recognition sequence of alkali metal ions (Li+, Na+, K+, Rb+, and Cs+) by 18-crown-6 in aqueous solutions by wide-angle X-ray scattering combined with an empirical potential structure refinement modeling and ab initio molecular dynamics simulation. Li+, Na+, and K+ are located in the negative potential cavity of 18-crown-6, with Li+ and Na+ deviating from the centroid of 18-crown-6 by 0.95 and 0.35 Å, respectively. Rb+ and Cs+ lie outside the 18-crown-6 ring and deviate from the centroid of 18-crown-6 by 0.05 and 1.35 Å, respectively. The formation of the 18-crown-6/alkali metal ion complexes is dominated by electrostatic attraction between the cations and the oxygen atoms (Oc) of 18-crown-6. Li+, Na+, K+, and Rb+ form the H2O···18-crown-6/cation···H2O “sandwich” hydrates, while water molecules only hydrate with Cs+ of the 18-crown-6/Cs+ complex on the same side of Cs+. Based on the local structure, the recognition sequence of 18-crown-6 for alkali metal ions in an aqueous solution follows K+ > Rb+ >Na+ >Li+, which is completely different from that (Li+ > Na+ > K+ > Rb+ > Cs+) in the gas phase, confirming that the solvation medium seriously affects the cation recognition of crown ethers. This work provides atomic insights into understanding the host–guest recognition and solvation behavior of crown ether/cation complexes.
研究领域:
化学
·
物理化学
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DOI
PubMed
高影响因子
DALTON TRANSACTIONS
·
2018
·Vol. 47
·期 10
·3378-3387
·
IF 4.099
Xu Tang,Yun Wang,Juan Han,Liang Ni,Huiqin Zhang,Cheng Li,Jing Li,Yue Qiu
At present, the design of multi ion sensing receptors is a new area of research due to their potential application in the recognition of analytes. Herein, a novel fluorescent probe for the detection of multi metal ions was designed and synthesized based on the fluorophores of biphenyl and rhodamine. Probe 1 exhibits multiple fluorescence responses to various metal ions (Zn2+, Al3+, Cr3+ and Fe3+) and is accompanied by different optical signal outputs. Moreover, the interference between the target ions can also be effectively solved by the introduction of probe 2 and the addition of the corresponding anions. Probe 1 was also successfully used to detect trace metal ions in real water samples and silicone plate test strips were prepared for the rapid qualitative detection of target metal ions. In addition, in order to better understand the multiple response mechanism of probe 1, geometry optimizations and electronic calculations were carried out at the B3LYP/6-31G*/LANL2DZ level of theory. And harmonic vibrational frequency calculations were also carried out to ensure that all optimized structures were at energy minima on the potential energy surface.
研究领域:
分析化学
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环境科学
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DOI
PubMed
高影响因子
FOOD CHEMISTRY
·
2025
·
IF 9.8
Hongfei Yang,Hao Wen,Yu Si,Mingyue Ding,Yiting Liu,Ziyan Yu,Linwei Zhang,Jiacan Wang,Xiaoming Pan,Shiyun Han,Yiting Wang,Shixiang Wu,Jixiang Liang,Jiaxu Xiao,Rui Fang,Dapeng Peng
Altrenogest is one of the most commonly used steroid hormones; however, there are currently no relevant reports on monospecific molecular recognition elements and immunoassay methods for altrenogest. Herein, a computer-aided precise hapten design strategy was proposed for monospecific monoclonal antibodies (mAb) preparation. Based on this strategy, a monospecific and sensitive mAb-D7 was prepared for the first time. The mAb-D7 has the 50 % inhibitory concentration (IC 50 ) of 0.12 ng/mL for altrenogest and does not cross-react with other common steroid hormones. Additionally, a single-chain variable fragment (scFv) for altrenogest was constructed for the first time, which exhibits an IC 50 of 1.7 ng/mL for altrenogest. The molecular recognition mechanism studies showed the monospecific mAb-D7 to altrenogest originated from the amino acids PHE-94 and LEU-237, demonstrating the reliability of this strategy. Finally, two monospecific, rapid, and sensitive immunoassays were established for altrenogest in pork and pork liver for the first time.
研究领域:
生物化学
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免疫学
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兽医学
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DOI
PubMed
高影响因子
ACS Applied Materials & Interfaces
·
2023
·
IF 9.5
Jinqiu Li,Ning Du,Ruifang Guan,Songfang Zhao
Chiral recognition of amino acid enantiomers is critical in enhancing drug efficacy, detecting disease markers, and understanding physiological processes. Enantioselective fluorescent identification has gained attention among researchers due to its nontoxicity, easy synthesis, and biocompatibility. In this work, chiral fluorescent carbon dots (CCDs) were produced through a hydrothermal reaction followed by chiral modification. The fluorescent probe, Fe3+-CCDs (F-CCDs), was constructed by complexing Fe3+ with CCDs to differentiate between the enantiomers of tryptophan (Trp) and determine ascorbic acid (AA) through an “on–off–on” response. It is worth noting that l-Trp can greatly enhance the fluorescence of F-CCDs with a blue shift, whereas d-Trp does not have any effect on the fluorescence of F-CCDs. F-CCDs showed a low limit of detection (LOD) for l-Trp and l-AA, with an LOD of 3.98 and 6.28 μM, respectively. The chiral recognition mechanism of tryptophan enantiomers using F-CCDs was proposed based on the interaction force between the enantiomers and F-CCDs, as confirmed by UV–vis absorption spectroscopy and density functional theory calculations. The determination of l-AA by F-CCDs was also confirmed through the binding of l-AA to Fe3+ to release CCDs, as seen in UV–vis absorption spectra and time-resolved fluorescence decays. In addition, AND and OR gates were constructed based on the different responses of CCDs to Fe3+ and Fe3+-CCDs to l-Trp/d-Trp, demonstrating the significance of molecular-level logic gates in drug detection and clinical diagnosis.
研究领域:
生物化学
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医学诊断
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药物研发
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DOI
高影响因子
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
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2025
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IF 6.2
Xiaoting Yu,Tao Zhou,Kangliang Pan,Michelle Huiying Fan,Xinfu Yan,Xin-An Huang,Huiling Zhang,Xing Shen,Haihuan Xie,Yong-Gui Gao,Hongtao Lei
The limited understanding of the broad-specific antibody recognition mechanism significantly hinders the development of immunoassays for simultaneously detecting illegal adulterants. Herein, a recombinant antisulfonylureas (SUs) single-chain variable fragment (scFv), which retained the properties of its parental monoclonal antibody, was successfully generated. X-ray crystallography, molecular docking, functional assays, and mutation validation were used to investigate the structure–function relationships underlying antibody-SUs binding. Our study revealed three key mechanisms for broad specificity: (1) the conformational adaptability of the scFv, which enabled various SUs to access the binding pocket; (2) the role of the Trp98 residue in CDR-L3 in modulating binding affinities among multiple SUs; and (3) the design of haptens with common structures and more rigid R substituents, which emerged as a promising strategy for generating broad-specific antibodies. This study provides a comprehensive analysis of the broad-specific recognition mechanism, offering valuable insights for rational hapten design and targeted antibody evolution to advance multitarget immunoassays.
研究领域:
免疫学
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结构生物学
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食品科学
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DOI
PubMed
高影响因子
ELECTROPHORESIS
·
2021
·
IF 3.535
Yanru Liu,Xia Wang,Jia Yu,Xingjie Guo
Enantiomeric separation of six antihistamine agents was first systematically investigated on a cellulose-based chiral stationary phase (CSP), that is, cellulose tris-(3,5-dimethyl phenyl carbamate) (Chiralcel OD-RH), under the reversed-phase mode. Orphenadrine, meclizine, terfenadine, dioxopromethazine, and carbinoxamine enantiomers were completely separated under the optimized mobile phase conditions with resolutions of 5.02, 1.93, 1.68, 1.67, and 1.54, respectively. Mequitazine was partially separated with a resolution of 0.77. The influences of type and concentration of buffer salt, the pH of buffer solution, and the type and ratio of organic modifier on the chiral separation were evaluated and optimized. For a better insight into the enantiorecognition mechanisms, molecular docking was carried out via the Autodock software. The lowest binding energy and the optimal conformations of the analytes/CSP complexes were supplied, and the mechanisms of chiral recognition were determined. According to the results, the key interactions for the chiral recognition of these six analytes on CDMPC were π–π interactions, hydrophobic interactions, hydrogen bond interactions, and some special interactions.
研究领域:
分析化学
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药物化学
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计算化学
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DOI
PubMed
高影响因子
CHIRALITY
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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.
研究领域:
分析化学
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药物化学
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生物信息学
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DOI
PubMed
高影响因子
ANALYTICAL LETTERS
·
2025
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IF 1.8
Lucheng Chen,Jiaying Yu,Qi Liu,Jiaxing Han,Daoxiang Su,Zhifei Wang
Carboxylesterase 2 (CES2) plays critical roles in lipid metabolism and exogenous detoxification, yet current detection methods lack specificity in complex biological systems. To overcome this limitation, we developed CLC-CES2, a near-infrared fluorescent probe rationally designed based on CES2's substrate recognition mechanisms. This probe demonstrates exceptional performance with near-infrared emission (695 nm), a large Stokes shift (145 nm), and a low detection limit (0.021 μg/mL). Biological validation using live cell imaging and zebrafish models demonstrated successful detection of endogenous CES2 activity. These results establish CLC-CES2 as an efficient molecular tool for investigating CES2- associated physiological and pathological processes.
研究领域:
生物化学
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分子生物学
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医学影像学
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DOI
高影响因子
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
·
2018
·
IF 2.88
Yatong Sun,Yanyan Shan,Ning Sun,Zhipeng Li,Xiangwen Wu,Ruifang Guan,Duxia Cao,Songfang Zhao,Xun Zhao
A novel coumarin chalcone derivative 1 was designed, synthesized and characterized by nuclear magnetic resonance spectra and high resolution mass spectrum . The photophysical and recognition properties of the compound as red fluorescent probe for cyanide and biothiols including cysteine (Cys), homocysteine (Hcy) and glutathione (GSH) have been discussed systematically. Red fluorescence probe 1 was able to achieve rapid and selective identification for cyanide anion and biothiols in aqueous solutions with red fluorescence quench. In addition, the recognition mechanism of 1 was demonstrated by in situ 1 H NMR. The compound has two potential nucleophilic sensing sites including carbon-carbon double bond and 4-position of coumarin. The results indicate that cyanide anions can be bonded to these two sites to afford 2:1 bonding product. But biothiols only are bonded to carbon-carbon double bond by Michael addition reaction. The bonding of both cyanide and biothiols to the probe disrupts intramolecular charge transfer and leads to fluorescence quench.
研究领域:
化学
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生物分析
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荧光探针研究
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DOI
PubMed
高影响因子
Marine Life Science & Technology
·
2025
·
IF 5.3
Liu Chang,Li Guoqiang,Chen Yuan,Lin Hong,Cao Limin,Wang Kaiqiang,Wang Xiudan,Flajnik Martin F.,Sui Jianxin
In this study, we investigated the molecular recognition mechanisms of shark-derived single-domain antibodies (ssdAbs) targeting fluoroquinolones using an integrated approach that combines in silico homologous modeling, molecular dynamics simulations, molecular docking, and alanine scanning mutagenesis. Three ssdAbs—2E6, 1N9, and 1O17—specific to enrofloxacin, norfloxacin, and ofloxacin, respectively, were selected based on previous work. Through AlphaFold2 and GalaxyWEB, the protein structures of these ssdAbs were predicted and optimized, followed by molecular dynamics simulations to emulate realistic protein behavior in a solvent environment. Molecular docking, alanine scanning mutagenesis, and subsequent verifications identified 30N and 93W of 2E6; 30N, 89R, 98Y, and 99D of 1N9; 100W and 101R of 1O17, all located within the complementarity determining region 3 loop, as critical for antigen binding. These residues primarily interact with their targets through hydrogen bonds, salt bridges, π–π stackings, and cation–π interactions. This study revealed, for the first time, the binding mechanism of ssdAbs to fluoroquinolones from a theoretical perspective, emphasizing the importance of aromatic and polar residues in recognizing characteristic epitopes, such as the carboxyl group at the C3 position and the 1-piperazinyl group at the C7 position. Our findings provide valuable insights for the rational design and enhancement of ssdAbs for detecting small molecule hazards in aquaculture.
研究领域:
免疫学
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计算生物学
·
食品安全检测
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产品关联
DOI
PubMed
高影响因子
JOURNAL OF MATERIALS SCIENCE
·
2020
·Vol. 55
·期 35
·16806-16821
·
IF 3.553
Zhou Shile,He Hui,Wang Lei,Zhu Hongxiang,Wang Shuangfei
Excessive content of Cu 2+ in water is not allowed since it is pathogenic to human beings and most aquatic animals. In this report, to reveal the general colorimetric recognition mechanism of solid-based sensors, containing soft acid coordination ligand types (–COOH, –C=O, –S–) for Cu 2+ , a series of polyacrylonitrile fibre-based colorimetric sensors (PAN-TEPA-X) with regular precise coordination structures was designed and prepared, where axially symmetric carboxylic acid molecules (X, (CH2) m S n (COOH)2, 3 < m < 7, n < 3) were grafted onto aminated polyacrylonitrile (PAN-TEPA), respectively. For the PAN-TEPA-X, the limit detection of Cu 2+ decreased from 1 × 10 –5 to 1 × 10 –6 mol/L and to 1 × 10 −7 mol/L with the increase in the number ( n ) of S coordination atoms in (CH 2 ) m S n (COOH) 2 ; thus, –S– was a significant ligand type for improving the colorimetric limit of detection of PAN-TEPA-X for Cu 2+ . The selective recognition mechanism of PAN-TEPA-X for Cu 2+ was unified and revealed that a portion of the Cu 2+ was reduced to Cu 1 species, and then, the Cu 2 /Cu 1 species were chelated and enriched on the PAN-TEPA-X fibres through a tetradentate ligand reaction (arranged “tail to tail” and “shoulder to shoulder”) between the coordination ligand types (–COOH, –C=O, and –S–) of PAN-TEPA-X and Cu 2 /Cu 1 according to the theory of hard and soft acids and bases.
研究领域:
材料科学
·
分析化学
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DOI
高影响因子
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
·
2013
·Vol. 405
·期 8
·2525-2533
·
IF 3.659
Wang Zhihua,Li Jinshu,Liu Xiaole,Yang Jianming,Lu Xiaoquan
A sensitive amperometric sensor for norfloxacin (NF) was introduced. The receptor layer was prepared by molecularly imprinted photopolymerization of acrylamide and trimethylolpropane trimethacrylate on the surface of a gold electrode. The binding mechanism of the molecularly imprinted polymer was explored by ultraviolet (UV) and infrared (IR) spectroscopy. The chemosensor was characterized by cyclic voltammetry (CV), differential pulse voltammetry (DPV), electrochemical impedance (EI), and scanning electron microscopy (SEM). The electrode prepared by photopolymerization has a better recognition ability to template molecules than that of electropolymerization and NIP. Some parameters affecting sensor response were optimized. Norfloxacin was detected by measurements of an amperometric i – t curve. The linear relationships between current and logarithmic concentration are obtained from 1.0 × 10 −9 to 1.0 × 10 −3 mol L −1 . The detection limit of the sensor was 1.0 × 10 −10 mol L −1 . The proposed method is sensitive, simple, and cheap, and is applied to detect NF in human urine successfully.
Amperometric i-t curves of MIPs electrode
研究领域:
分析化学
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生物传感器
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药物残留检测
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分子识别
·
电化学分析
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DOI
高影响因子
危险品化学品经营许可证（带存储）