JOURNAL OF MOLECULAR LIQUIDS
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2023
·
IF 6
Chunjuan Huang,Ganbing Yao
Equilibrium mole fraction solubility of 2-amino-4-chloro-6-methoxypyrimidine in methanol/ethanol/acetone/ N,N -Dimethylformamide (DMF) plus water was experimentally measured by isothermal saturation method at 278.15–323.15 K under 101.2 kPa. The mixed solvents with low moisture and high temperature played a supportive role in the dissolution of 2-amino-4-chloro-6-methoxypyrimidine. The amount of 2-amino-4-chloro-6-methoxypyrimidine dissolved in DMF + water was more than that in other three systems and the ranges of values for the solubility (mole fraction) of 2-amino-4-chloro-6-methoxypyrimidine in methanol/ethanol/acetone/DMF + water were 0.0002046–0.009616, 0.0002046–0.01060, 0.0002046–0.04918 and 0.0002046–0.1197, respectively. The Jouyban-Acree (JA), Apelblat-Jouyban-Acree (AJA) and van’t Hoff-Jouyban-Acree (VJA) model were applied to calculate the solubility data of 2-amino-4-chloro-6-methoxypyrimidine in mixtures. The preferential solvation parameter δx 1,3 > 0 in 0.32 < x methanol < 1, 0.24 < x ethanol < 1, 0.21 < x acetone < 1 and 0.19 < x DMF < 1, the 2-amino-4-chloro-6-methoxypyrimidine was preferentially dissolved by cosolvents and the 2-amino-4-chloro-6-methoxypyrimidine was dissolved preferentially by water within δx 1,3 < 0. What’s more, the interaction between solute - solvent molecules and the internal interaction of molecules was analyzed by extend Hildebrand solubility approach (EHSA) and in the concentration range with W > δ 1+2 δ 3 , the hydrophobic groups in the 2-amino-4-chloro-6-methoxypyrimidine played a dominant role, while in other ranges self associations of solute, solvent or both were observed. The dissolution thermodynamic properties were obtained by van’t Hoff plots and the ranges of values for Δ sol H o (kJ∙mol −1 )/ Δ sol G o (kJ∙mol −1 )/ Δ sol S o (J∙mol −1 ) were 9.74 – 31.12, −17.84 – 4.96 and 33.79 – 161.89.
研究领域:
药物化学
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物理化学
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DOI
高影响因子
MOLECULES
·
2025
·Vol. 30
·期 7
·1643
·
IF 4.6
Dongmei Gao,Lele Shi,Yuhang Huang,Yingmei Lv,Xuan Yang,Zhenting Du
The thiazole heterocycle is one of the most common moieties found in various drugs. Using 2-aminothiazole as the core structure, the amino group was functionalized with an amide. As a result, 30 trisubstituted 2-amino-4, 5-diarylthiazole derivatives were synthesized, with different substitutions introduced at the C2, C4, and C5 positions. The anti-Candida albicansbiological activities of these synthetic compounds on five kinds ofCandida albicansat different concentrations were detected by the microdilution method. In the first round, four derivatives of 2-amino-4, 5-diarylthiazole exhibited moderate anti-Candida albicansactivity. Among them,4a8was chosen to be subjected to a demethylation process. Thus,5a8was synthesized successfully, giving anti-Candida albicansactivity (MIC80= 9 μM) similar to that of a typical antifungal drug, fluconazole. To understand the mechanism of anti-Candida albicans, molecular docking of the most active5a8against four target proteins of anti-Candida albicans,such as glutamine-fructose-6-phosphoamidamitransferase (GFAT), protein kinase (Yck2), heat-shock protein 90 (Hsp90), and lanosterol 14a-demethylase (CYP51) was carried out. Our research will provide an experimental basis and theoretical guidance for the further design of a new aminothiazole-leading pharmaceutical molecule.
研究领域:
药理学
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药物化学
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微生物学
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DOI
PubMed
高影响因子
CHEMICAL ENGINEERING JOURNAL
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2011
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IF 3.074
Xue Wang,Hanping Mao,Weihong Huang,Wei Guan,Xiaohua Zou,Jianming Pan,Yongsheng Yan
Microwave heating initiated suspension polymerization was developed to prepare 2-amino-4-nitrophenol (4-NAP) magnetic molecularly imprinted polymers (mag-MIPs) with magnetic wollastonite composites as support, resulting in much shorter polymerization time and better particle morphology. Mag-MIPs were characterized by scanning electron microscopy (SEM), Fourier transform infrared (FT-IR) analysis, transmission electron microscopy (TEM), energy dispersive spectroscopy (EDS), thermogravimetric analysis (TGA) and vibrating sample magnetometer (VSM). Static adsorptive experiment was applied to investigate the adsorption property and selectivity of the mag-MIPs. The results of the equilibrium rebinding experiments and the selective adsorption experiments showed that these imprinted polymers, not only display excellent affinity and selective ability to the 4-NAP, but also exhibited good superparamagnetic to an external magnetic field. Applied as a sorbent, the imprinted sorbent was used for the determination of 4-NAP in a mixture solution by high-performance liquid chromatography (HPLC).
研究领域:
材料科学
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环境科学
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分析化学
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产品关联
DOI
高影响因子
MOLECULES
·
2019
·Vol. 24
·期 20
·3718
·
IF 3.06
Mao-Long Chen,Shu-Yang Zhou,Zhou Xu,Li Ding,Yun-Hui Cheng
MIL-100(Fe, Cr) and MIL-101(Cr) were synthesized by the hydrothermal method and applied to the adsorptions of five aromatic amines from aqueous solutions. These three metal-organic frameworks (MOFs) were well characterized by powder X-ray diffraction (PXRD), scanning electron microscope (SEM), transmission electron microscope (TEM), thermogravimetric analysis (TGA) and surface area analysis. The adsorption mechanism of three MOFs and the effects of the structures of MOFs on the adsorption of aromatic amines were discussed. The results show that the cavity system and suitable hydrogen bond acceptor were important factors for the adsorption for five aromatic amines of aniline, 1-naphthalamine, o-toluidine, 2-amino-4-nitrotoluene and 2-nitroaniline: (a) the saturated adsorption capacity of aniline, 1-naphthylamine and o-toluidine on MIL-100(Fe) were 52.0, 53.4 and 49.6 mg/g, respectively, which can be attributed to the intermolecular hydrogen bond interaction and cavity system diffusion. (b) The adsorption capacity of 2-nitroaniline and 2-amino-4-nitrotoluene on MIL-101(Cr) were 54.3 and 25.0 mg/g, respectively, which can be attributed to the more suitable pore size of MIL-101(Cr) than that of MIL-100(Fe, Cr). The MOFs of MIL-100(Fe) and MIL-101(Cr) can be potential materials for removing aromatic amines from aqueous solutions.Keywords:metal-organic framework;adsorption;aromatic amines;aniline;1-naphthalamine;o-toluidine;2-amino-4-nitrotoluene;2-nitroaniline
研究领域:
材料科学
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环境科学
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产品关联
DOI
PubMed
高影响因子
TALANTA
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2013
·
IF 3.498
Junling Zhang,Gang Chen,Miaomiao Tian,Ruigang Li,Xinjun Quan,Qiong Jia
γ-Alumina nanoparticles (γ-Al 2 O 3 ) were introduced to the conventional poly(methacrylic acid- co -ethylene glycol dimethacrylate) (MAA- co -EGDMA) monolith to prepare a novel organic-inorganic hybrid monolith, poly(MAA- co -EGDMA)-Al 2 O 3 monolith. The polymerization was induced in-situ with UV irradiation in an ultraviolet transparent polymethyl methacrylate (PMMA) microfluidic chip. The monolith-based solid phase microextraction system was used for the on-line determination of 2-amino-4-chlorophenol (ACP) in chlorzoxazone tablets coupled with an optical fiber spectrophotometer. Several parameters affecting the adsorption/desorption, including sample pH value, sample flow rate , sampling time, eluent flow rate, and eluting time, were investigated in detail. Under the optimized conditions, limit of detection (LOD) and limit of quantification (LOQ) of the method were calculated to be 2.8 and 9.1 µg L −1 , respectively, with the relative standard deviation (RSD) of 3.1%.
研究领域:
分析化学
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药物分析
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DOI
PubMed
高影响因子
COMPOSITES PART B-ENGINEERING
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2022
·
IF 11.322
Kailei Ding,Cheng Zheng,Xueyu Huang,Li Yang,Yang Lei,Yunbing Wang
Bioprosthetic heart valve thrombosis (BHVT) is no longer considered a rare clinical entity in recent years and could cause valve motion abnormalities, which requires reoperation. Currently reported modifications of bioprosthetic heart valves (BHVs) mainly focused on improving the anti-calcification property. However, it was hard to improve their anti-thrombogenicity and crosslinking efficiency at the same time. Here we reported a method that combines improved hemocompatibility , crosslinking efficiency, cytocompatibility, and anti-calcification property for BHVs. Porcine pericardia (PPs) and 2-amino-4-pentanoic acid (APA) were first co-crosslinked with glutaraldehyde to introduce allyl moieties to the PPs, then poly(N, N-dimethylacrylamide) (PDMAA) was covalently immobilized on PPs through radical polymerization . In vitro and in vivo studies demonstrated that the structural stability of PDMAA modified PPs was much superior than that of traditional glutaraldehyde crosslinked PPs (GA). The PDMAA modified PPs exhibited enhanced antithrombogenic performance with a 75% decrease of platelet adhesion compared with GA. Moreover, the calcium content accumulated on the modified PPs after 90-day rat subcutaneous implantation decreased 93.5% compared with that on GA. The PDMAA modified PPs may alleviate BHVT and calcification, offering a potential option for BHVs fabrication in the future.
研究领域:
生物材料
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组织工程
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心血管医学
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生物医学工程
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DOI
高影响因子
PROGRESS IN ORGANIC COATINGS
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2018
·
IF 2.955
Weinan Gong,Xiaoshuang Yin,Ying Liu,Yun Chen,Wenzhong Yang
The inhibitory effects of 2-amino-4-(4-methoxyphenyl)-thiazole (MPT) on mild steel corrosion were evaluated in 0.5 M H 2 SO 4 and 1 M HCl solutions, respectively. From the analysis of potentiodynamic polarization curves and electrochemical impedance spectroscopy, MPT can effectively inhibit the corrosion of mild steel in acidic solutions. Under the optimal conditions, the inhibition efficiency ( η ) was as high as 95% in 0.5 M H 2 SO 4 solution. The inhibition property of MPT was much better than that of the reported corrosion inhibitor 2-amino-4-phenylthiazole (APT). Polarization curves also demonstrated that MPT mainly inhibited the anodic corrosion of mild steel in HCl solution and the cathodic corrosion in H 2 SO 4 solution, respectively. The adsorption of MPT on the surface of mild steel was found to obey Langmuir adsorption isotherm in both acid solutions. Quantum calculations suggest that the addition of electron donor group (−OCH 3 ) endowed the molecule better adsorption ability on mild steel surface. The interaction between protonated MPT and anions on Fe (0 0 1) surface was firstly investigated using molecular dynamic stimulations, and the results showed that with the adsorption of sulfate ions, MPTH + had a superior binding energy on the surface of Fe. The investigation of UV–vis spectrum demonstrated the direct correlation of the experimental data and the theoretical calculations.
研究领域:
材料科学
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腐蚀工程
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电化学
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表面科学
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DOI
高影响因子
MICROCHIMICA ACTA
·
2024
·Vol. 191
·期 6
·1-10
·
IF 5.3
Qu Xiangwen,Zhou Pengwei,Shi Boya,Zheng Yekai,Kan Lian,Jiang Li
A multifunctional surface-enhanced Raman scattering (SERS) platform integrating sensitive detection and drug resistance analysis was developed for Gram-positive bacteria. The substrate was based on self-assembled Ti 3 C 2 T x @Au NPs films and capture molecule phytic acid (IP6) to achieve specific capture of Gram-positive bacteria and different bacteria were analyzed by fingerprint signal. It had advantages of good stability and homogeneity (RSD = 8.88%). The detection limit (LOD) was 10 2 CFU/mL for Staphylococcus aureus and 10 3 CFU/mL for MRSA, respectively. A sandwich structure was formed on the capture substrate by signal labels prepared by antibiotics (penicillin G and vancomycin) and non-interference SERS probe molecules (4-mercaptobenzonitrile (2223 cm −1 ) and 2-amino-4-cyanopyridine (2240 cm −1 )) to improve sensitivity. The LOD of Au NPs@4-MBN@PG to S. aureus and Au NPs@AMCP@Van to MRSA and S. aureus were all improved to 10 CFU/mL, with a wide dynamic linear range from 10 8 to 10 CFU/mL ( R 2 ≥ 0.992). The SERS platform can analyze the drug resistance of drug-resistant bacteria. Au NPs@4-MBN@PG was added to the substrate and captured MRSA to compare the SERS spectra of 4-MBN. The intensity inhomogeneity of 4-MBN at the same concentrations of MRSA and the nonlinearity at the different concentrations of MRSA revealed that MRSA was resistant to PG. Finally, the SERS platform achieved the determination of MRSA in blood. Therefore, this SERS platform has great significance for the determination and analysis of Gram-positive bacteria. Graphical Abstract
研究领域:
分析化学
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生物传感器
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微生物学
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纳米技术
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药物分析
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产品关联
DOI
PubMed
高影响因子
ENVIRONMENT INTERNATIONAL
·
2024
·
IF 10.3
Zhengyuan Gao,Chenggang Gu,Xiuli Fan,Lezu Shen,Zhihua Jin,Fang Wang,Xin Jiang
The extensive use of sulfonylurea herbicides has raised major concerns regarding their long-term soil residues and agroecological risks despite their role in agricultural protection. Microbial degradation is an important approach to remove sulfonylureas, whereas understanding the associated biodegradation mechanisms, enzymes, and physiological responses remains incomplete. Based on the rapid biodegradation of nicosulfuron by typical fungal isolate Talaromyces flavus LZM1, the dependency on cellular accumulation and environmental conditions, e.g. pH and nutrient supplies, was shown in the study. The biodegradation of nicosulfuron occurred intracellularly and followed the cascade of reactions including hydrolysis, Smile contraction rearrangement, hydroxylation, and opening of the pyrimidine ring. Besides 2-amino-4,6-dimethoxypyrimidine (ADMP) and 2-aminosulfonyl-N,N-dimethylnicotinamide (ASDM), numerous products and intermediates were newly identified and the structural forms of methoxypyrimidine and sulfonylurea bridge contraction rearrangement are predicted to be more toxic than nicosulfuron. The biodegradation should be enzymatically regulated by glycosylphosphatidylinositol transaminase (GPI-T) and P450s, which were manifested with the significant upregulation in proteomics. It is the first time that the hydrolysis of nicosulfuron into ADMP and ASDM have been associated with GPI-T. The integrated pathways of biodegradation were further elucidated through the involvement of various active enzymes. Except for the enzymatic catalysis, the physiological responses verified by metabolo-proteomics were critical not only to regulate material synthesis, uptake, utilization, and energy transfer but also to maintain antioxidant homeostasis, biodegradability, and tolerance of nicosulfuron by the differentially expressed metabolites, such as acetolactate synthase and 3-isopropylmalate dehydratase. The obtained results would help understand the biodegradation mechanism of sulfonylurea from chemicobiology and enzymology and promote the use of fungal biodegradation in pollution rehabilitation.
研究领域:
环境微生物学
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生物化学
·
酶学
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土壤学
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产品关联
DOI
PubMed
高影响因子
CRYSTAL GROWTH & DESIGN
·
2021
·
IF 4.076
Di Wu,Bei Zhang,Qichao Yao,Baohong Hou,Lina Zhou,Chuang Xie,Junbo Gong,HongXun Hao,Wei Chen
Screening of suitable coformers is a major challenge during the development of cocrystals. To guide and simplify the cocrystal synthesis process, we evaluated three different predictive methods as well as their combinations during the cocrystallization of 2-amino-4,6-dimethoxypyrimidine (MOP) with 63 components. The conductor-like screening model for the real solvents (COSMO-RS) approach offered the best predictive results among three methods with an overall success rate of 84.1%. When combined with molecular complementarity (MC) analysis, the success rate was up to 85.7%. The Hansen solubility parameters (HSP) method did not deliver a satisfying outcome no matter if used individually or in combination for the MOP system. In addition, based on the screened results, 21 new solid phases of MOP were experimentally observed. Among them, the crystal structures of 10 multicomponent crystals (cocrystals and salts) were revealed by single crystal X-ray diffraction analysis (SCXRD), and their thermodynamic and spectroscopy properties were also characterized. The Hirshfeld surface analysis and the molecular electrostatic potential (MEP) surface analysis were conducted to explore the interactions in multicomponent crystals and the origin for salts and cocrystals. The cases in this study not only enriched the solid forms of MOP, evidenced the feasibility of the combined screening method, but also set an effective example for choosing potential coformers to prepare multicomponent crystals.
研究领域:
药学
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材料科学
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晶体学
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物理化学
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DOI
高影响因子
危险品化学品经营许可证（带存储）