NEW JOURNAL OF CHEMISTRY
·
2016
·Vol. 40
·期 3
·2530-2540
·
IF 3.277
Hongqin Yang,Yanmei Huang,Di Wu,Jin Yan,Jiawei He,Hui Li
Sofosbuvir (SOF), an oral nucleotide inhibitor of the nonstructural protein 5B RNA of the hepatitis C virus (HCV), was approved for treating chronic HCV infection by the Food and Drug Administration in 2013. Understanding drug–protein interactions is a crucial factor in determining the pharmacokinetics and pharmacodynamics of a drug. In this study, the interaction between SOF and human serum albumin (HSA) was investigated using 1H nuclear magnetic resonance (NMR) spectroscopy, the molecular docking method, fluorescence studies, Fourier transform infrared (FT-IR) spectroscopy, and circular dichroism (CD) spectroscopy. The analysis of saturation transfer difference (STD) and WaterLOGSY data indicated that SOF was bound to HSA, and the STD signals showed that the methyl and aromatic protons of the hydrophobic components of SOF have the most intimate contact with protein. The negative free energies (−7.17 kcal mol−1 and −6.18 kcal mol−1) obtained from molecular docking and fluorescence studies clearly suggested the spontaneity of the interaction of the SOF–HSA complex. STD, WaterLOGSY and fluorescence displacement experiments demonstrated that SOF was preferentially bound to site I of HSA, and this finding was supported by the docking results. In addition, synchronous and three-dimensional (3D) fluorescence, FT-IR, and CD spectrocopy provided complementary information on the micro-environmental and conformational changes of HSA with the addition of SOF. The combination of 1H NMR and conventional methods provided useful information to further elucidate the binding mechanisms of antiviral drugs with HSA.
研究领域:
病毒学
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药理学
·
生物化学
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DOI
高影响因子
BIOORGANIC & MEDICINAL CHEMISTRY
·
2009
·
IF 3.075
Wen-Jun Mao,Peng-Cheng Lv,Lei Shi,Huan-Qiu Li,Hai-Liang Zhu
Fourteen metronidazole derivatives (compounds 3a – f and 4b – h ) have been synthesized by coupling of metronidazole and salicylic acid derivatives. All of them are reported for the first time. Their chemical structures are characterized by 1 H NMR, MS, and elemental analysis. The inhibitory activities against Helicobacter pylori urease have been investigated in vitro and many compounds have showed promising potential inhibitory activities of H. pylori urease. The effect of compounds 4b (IC 50 = 26 μM) and 4g (IC 50 = 12 μM) was comparable with that of acetohydroxamic acid, a well known H. pylori urease inhibitor used as a positive control. The experimental values of IC 50 showed that inhibitor was potent urease inhibitor. A docking analysis using the autodock 4.0 program could explain the inhibitory activities of compound 4g against H. pylori urease.
研究领域:
药物化学
·
药理学
·
微生物学
·
生物化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
·
2023
·
IF 6
Feng Wang,Zheng Zhang,Ying Yang,He Liu,Kun Chen,Zongxian Wang,Aijun Guo
The factors leading to olefinic hydrogen signal shielding in the 1 H NMR spectra of thermally cracked vacuum residue (VR) and its heavy fractions were revealed using a series of model compound systems, and the effect of olefinic hydrogen signal shielding on the determination of olefinic hydrogen content was elucidated. There were two main factors leading to the olefinic hydrogen signal shielding in the 1 H NMR spectra of olefins in heavy fractions, i.e. intramolecular and intermolecular. For the olefin itself in heavy fractions, the chemical shift of the olefinic hydrogen closest to the aromatic ring was in the aromatic region rather than the olefinic region due to the π-π conjugation effect between the double bond and the intramolecular aromatic ring. Notably, the response intensity of the olefinic hydrogen signal could be weakened or even disappear due to the suppressive effect of the intermolecular aromatic structures in other polycyclic aromatic hydrocarbons (PAHs), while alkanes and monocyclic aromatics had little effect on the olefinic hydrogen signal response. Although the olefinic hydrogen signal was detected merely at about 5.30 ppm in the 1 H NMR spectra of heavy fractions, these olefinic structures may be predominantly of the R─CH═CH 2 type rather than the R─CH═CH─R′ type. More importantly, the measured olefinic hydrogen content of thermally cracked VR and its heavy fractions may be considerably lower than the actual content, with the measured content being only about 30–40 % of the actual content. This is mainly due to the weakening and disappearance of the olefinic hydrogen signal, coupled with the fact that the integral area of the possible olefinic hydrogen signal in the aromatic region was overlooked when calculating the total integral area of the olefinic hydrogen signal in the 1 H NMR spectrum.
研究领域:
分析化学
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石油化学
·
有机化学
·
光谱学
·
能源化学
✓ 已验证
DOI
高影响因子
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
·
2018
·
IF 2.831
Xu-Wen Liu,Chao-Ling Tang,Hua Zheng,Jin-Xia Wu,Fang Wu,Yi-Yi Mo,Xi Liu,Hong-Jia Zhu,Chun-Li Yin,Bang Cheng,Jun-Xiang Ruan,Fang-Ming Song,Zhao-Ni Chen,Hui Song,Hong-Wei Guo,Yong-Hong Liang,Zhi-Heng Su
Liver fibrosis is a common consequence of chronic liver diseases resulting from multiple etiologies. Furthermore, prolonged unresolved liver fibrosis may gradually progress to cirrhosis, and eventually evolve into hepatocellular carcinoma (HCC). Corydalis saxicola Bunting (CS), a type of traditional Chinese folk medicine, has been reported to have hepatoprotective effects on the liver. However, the exact mechanism of how it cures liver fibrosis requires further elucidation. In this work, an integrated approach combining proton nuclear magnetic resonance ( 1 H-NMR)-based metabonomics and network pharmacology was adopted to elucidate the anti-fibrosis mechanism of CS. Metabonomic study of serum biochemical changes by carbon tetrachloride (CCl 4 )-induced liver fibrosis in rats after CS treatment were performed using 1 H-NMR analysis. Metabolic profiling by means of partial least squares-discriminate analysis (PLS-DA) indicated that the metabolic perturbation caused by CCl 4 was reduced after CS treatment. As a result, lipids, leucine, alanine, acetate, O -acetyl-glycoprotein and creatine were significantly restored after CS treatment, which regulated valine, leucine and isoleucine metabolism; arginine and proline metabolism; lipid metabolism and pyruvate metabolism. Additionally, 157 potential targets of CS and 265 targets of liver fibrosis were identified by means of network pharmacology. Subsequently, 5 target proteins, which are the intersection of potential CS targets and liver fibrosis targets, indicated that CS has potential anti-fibrosis effects through regulating alanine aminotransferase (ALT) activity, the farnesoid X receptor (FXR), cyclooxygenase-2 (COX-2), matrix metalloproteinase-1 (MMP-1) and angiotensinogen. Chelerythrine and sanguinarine were the potential active compounds in CS for treating liver fibrosis through regulating ALT activity. This study is the first report to study the anti-fibrosis effects of CS on the basis of combining a metabonomics and network pharmacology approaches, and it may be a potentially powerful tool to study the efficacy and mechanisms of traditional Chinese folk medicines.
研究领域:
药理学
·
代谢组学
·
肝脏疾病研究
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产品关联
DOI
PubMed
高影响因子
JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES
·
2016
·
IF 2.687
Xia Wu,Han Cao,Lifang Zhao,Jianao Song,Yuqi She,Yifan Feng
Non-destructive proton nuclear magnetic resonance ( 1 H NMR) spectroscopy and highly sensitive ultra-performance liquid chromatography quadrupole time-of-flight mass spectrometry (U-HPLC/Q-TOF-MS) coupled to data processing methods were applied to analyze the metabolic profiling changes of glycerophospholipids (GPLs) in RAW264.7 cells from inflammation to prognosis. Analysis of 1 H NMR was shown that the models were grouped successfully, illustrating that all of them had significant differences. Based on the highly simple, accurate, non-targeted and non-destructively advantages of 1 H NMR, it could be used as a new screening tool of anti-inflammatory drugs in the metabolic profiling of GPLs. 58 GPLs were identified by U-HPLC/Q-TOF-MS, and 19 components were firstly identified in this study compared with our previous results. In addition, ten potential biomarkers were proved, of which phosphatidylcholine (PC) (16:0/18:1) and (18:0/18:1) changed consistently in three drug-induced groups and might be the important biomarkers. Compared with 1 H NMR, U-HPLC/Q-TOF-MS showed higher sensitivity and specificity and was more suitable for the determination of biomarkers apart from the deficiency of time-consuming sample preparation steps and unambiguous metabolite identification. Therefore, it is feasible to analyze the changes of GPLs during inflammation by combining 1 H NMR spectroscopy with U-HPLC/Q-TOF-MS. The metabolic profiling of GPLs provides valuable evidence for inflammation diagnosis and prognosis, and might unravel the mechanisms involved in inflammation progression.
研究领域:
代谢组学
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药理学
·
生物化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
POLYMER BULLETIN
·
2015
·Vol. 72
·期 6
·1531-1543
·
IF 1.438
Zhou Zhihua,Huang Huihua,Huang Tianlong,Peng Cheng,Zhou Hu,Liu Qingquan,Zeng Wennan,Liu Lihua,Cao Dafu,He Siliang,Xiang Liujiao,Yan Hua
Novel maleated poly( d , l -lactide- co -glycolide) (MPLGA) was melt copolymerized directly from maleic anhydride, d,l -lactide and glycolide monomers with stannous octoate as catalyst and benzoyl peroxide as initiator. FTIR, 1 H NMR, GPC and maleation content were employed to qualitatively characterize the synthesized MPLGA. The effects of the catalyst dosage, reaction time and reaction temperature on weight average molecular mass, polydispersity index and maleation content of MPLGA were also investigated. The results indicated that the novel MPLGA was successfully obtained using melting-copolymerization method. MPLGA, with a weight average molecular mass of about 5.39 × 10 4 Da, a polydispersity index of 1.51 and a maleation content of 7.1 wt%, was obtained when polymerization was conducted with catalyst dosage of 0.03 wt% for 36 h at 140 °C. The results indicated that the introduction of maleic anhydride into PLGA may offer new and important options for biomaterial applications.
研究领域:
材料科学
·
高分子化学
·
生物材料
✓ 已验证
产品关联
DOI
高影响因子
CARBOHYDRATE POLYMERS
·
2021
·
IF 9.381
Yuyang Wu,Xincheng Jiang,Jiangya Ma,Jingbo Wen,Shuang Liu,Hongxia Liu,Huaili Zheng
A kind of starch-based flocculant (starch- graft -poly[(2-methacryloyloxyethyl) trimethyl ammonium chloride], denoted St-g-PDMC-LPUV) has been synthesized by low-pressure ultraviolet initiation and was employed to remove humic acid (HA) for water purification . The physicochemical characteristics of starch and St-g-PDMC-LPUV were characterized by FT-IR, 1 H NMR, XRD, TGA , SEM and BET to confirmed the successful grafting DMC onto starch. Effects of flocculant dosage, pH, the adding amount of Fe 3 O 4 , initial HA concentration and stirring speed were investigated systematically. The prepared St-g-PDMC-LPUV flocculant with non-toxic, biodegradability and environmental friendliness exhibited effective performance for removing HA from water in a wide pH range (5–10). The flocculation mechanism was attributed to the effective collision between function groups of the St-g-PDMC-LPUV flocculant and HA by charge neutralization, adsorption, bridging and patching.
研究领域:
环境科学
·
化学工程
·
材料科学
·
水处理
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产品关联
DOI
PubMed
高影响因子
JOURNAL OF APPLIED POLYMER SCIENCE
·
2024
·
IF 2.7
Zhen Liu,Heng Xu,Zhijie Fan,Xiandie Zhang,Xuxu Cui,Jie Ji,Haozhe Li,Xiaode Guo
Self-healing materials have not been able to solve the problem of the coexistence of mechanical strength and self-healing function. Despite years of research, high-strength self-healing materials still require external factors to accelerate their self-healing process. For this reason, in this study, two kinds of chain extenders were inserted into the hard segment to design the molecular structure of polyurethane. The introduction of two chain extenders not only provided multiple binding modes for hydrogen bond recombination, but also formed more types of hydrogen bonds. Based on the design, a polyurethane elastomer PUGI-D 3 B 2 with high strength and excellent self-healing properties was synthesized. Data such as FTIR and 1 H NMR spectra clearly demonstrate the successful synthesis of PUGI-D 3 B 2 . The mechanical strength of PUGI-D 3 B 2 is 15.34 MPa, and its surface scratches can completely disappear after self-healing at 60°C for 10 h，and 98.02% of the mechanical strength is restored after 12 h of heal. Therefore, combining the excellent self-healing properties of PUGI-D 3 B 2 , we prepared a multifunctional superhydrophobic material (SHN-SiO 2 /PUGI-D 3 B 2 ). It can be used in a wide range of applications such as waterproof coatings, biomedicine and flexible electronics, which provides a new idea for the future direction of multifunctional materials.
研究领域:
材料科学
·
高分子化学
·
表面科学
✓ 已验证
产品关联
DOI
高影响因子
POLYMER DEGRADATION AND STABILITY
·
2021
·
IF 5.03
Zishuai Wang,Yaoqiang Wang,Shengnan Xu,Yu Jin,Zequn Tang,Gang Xiao,Haijia Su
Glycolysis of poly (ethylene terephthalate) (PET) is a promising way to recycle waste PET and produce bis-(2-hydroxyl ethyl) terephthalate (BHET), the monomer of PET. However, traditional catalysts will cause environment pollution and economic burden. In this work, based on the green and low-cost graphitic carbon nitride colloid, we developed a pseudo-homogeneous system for PET glycolysis, and poly (bisphenol A carbonate) (BPA-PC) and polylactic acid (PLA) methanolysis. Using this system, 100% conversion of PET and 80.30% yield of BHET were achieved, and the reaction time was 2-8 times shorter than that of other metal-based catalysis systems. Catalyst and ethylene glycol were reused five times directly preserving their activity. Furthermore, the degradation of real commercial plastics has also been achieved. According to FT-IR, XPS, and 1 H NMR characterization results, the nucleophilic attack ability of ethylene glycol and electrophilicity of the PET carbonyl's carbon are enhanced by the formation of hydrogen bond between ethylene glycol, PET and catalyst.
研究领域:
材料科学
·
化学工程
·
环境科学
·
催化
·
高分子化学
·
回收技术
✓ 已验证
产品关联
DOI
高影响因子
PROGRESS IN ORGANIC COATINGS
·
2022
·
IF 6.206
Junxiang Ma,Kunyi Cai,Chao Yang,Meiqi Li,Xiaopeng Pan,Yi Huang,Juming Yao,Jinhuan Zheng,Jianzhong Shao
A new photocurable coating process that combines ultra violet light emitting diode (UV-LED) and deliberately synthesized photocurable polyurethane acrylate (PUA) was developed in this study. The structures of the PUA were characterized by attenuated total reflectance flourier transformed infrared (ATR-FTIR), porton nuclear magnetic resonance ( 1 H NMR) and gel permeation chromatography (GPC). The structure-activity relationship of such PUA was studied by rheological measurements, photopolymerization performance, and mechanical tests. By adjusting the molecular weight and the number of functional groups in the PUA, balanced the wear resistance and flexibility of the photocured coatings were achieved. The optimal formula for photocurable coating was obtained as follows: the R-value (the molar ratio of –NCO/–OH) of PUA was 1.3, the ratio of PUA/HEA (2-hydroxyethyl acrylate) was 60 wt%/40 wt%, and the ratio of end-capped agent HEA/PETA (pentaerythritol triacrylate) was 2/1. With the optimized photocurable coating formula, textile artificial leathers were fabricated and exhibited excellent colorfastness to rubbing, and Martindale abrasion resistance and satisfied fabric handle.
研究领域:
材料科学
·
高分子化学
·
纺织工程
·
涂层技术
✓ 已验证
产品关联
DOI
高影响因子
Polymer Chemistry
·
2022
·Vol. 13
·期 27
·4054-4063
·
IF 5.364
Tianxiao Chang,Hongyi Qi,Chenxi Liang,Yanbin Huang,Wantai Yang
Benzothiophene is an under-explored monomer for free radical polymerization. Here we report the preparation of poly(benzothiophene-alt-maleic anhydride) (PBTMA) microspheres with high yield by self-stabilized precipitation polymerization. The chemical structure of the PBTMA copolymer was characterized by 1H-NMR, 13C-NMR, FT-IR and MALDI-TOF MS analyses. The effects of various reaction parameters, including the reaction medium, the monomer concentration, the initiator concentration and the reaction time, on the morphology, particle size and molecular weight (Mn) of the resultant PBTMA microspheres were investigated systematically. The experimental results demonstrated that the PBTMA copolymer was an alternating copolymer, whose composition was independent of the monomer composition. Uniform PBTMA microspheres with the diameter in the range of 400 nm to 3000 nm and Mn up to 12 000 g mol−1 were easily prepared. PBTMA had good solubility in common polar organic solvents and possessed much higher thermal stability than other maleic anhydride copolymers. PBTMA also showed interesting fluorescence properties both in the solid state and in solution. This research has laid the foundation for the further development of PBTMA copolymers as a new material.
研究领域:
高分子科学
·
材料科学
·
化学工程
✓ 已验证
产品关联
DOI
高影响因子
FOOD AND CHEMICAL TOXICOLOGY
·
2023
·
IF 4.3
Xin Wang,Guangyun Ran,Yufen Liao,Bowen Gong,Chutian Wu,Rong Tan,Ying Liu,Shiyu Zhang,Ying Peng,Weiwei Li,Jiang Zheng
Safrole (SFL) is an IARC class 2B carcinogen. To better understand the mechanism involved in SFL toxicity, we explored the potential interactions between SFL metabolites and RNA. Three guanosine adducts (G1-G3), two adenosine adducts (A1-A2), and two cytosine adducts (C1–C2) were detected by LC-MS/MS in mouse liver S9 incubations, cultured mouse primary hepatocytes, and liver tissues of mice after exposure to SFL. These adducts were chemically synthesized, and one of the guanosine adducts was structurally characterized by 1 H-NMR. Studies in vitro and in vivo showed that SFL was oxidized by cytochrome P450 enzymes to the corresponding 1′-hydroxyl metabolite which was further metabolized by sulfotransferases to form allylic sulfate esters. The formed reactive intermediate(s) subsequently reacted with bases of RNA, leading to RNA adduction, which could play a partial role in the toxicities of SFL through the alteration of RNA biochemical properties and interruption of RNA functions.
研究领域:
毒理学
·
药理学
·
分子生物学
·
生物化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
危险品化学品经营许可证（带存储）