Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry最新文献_第8页

The Influence of Anion Shape on the Electrical Double Layer Microstructure and Capacitance of Ionic Liquids-Based Supercapacitors by Molecular Simulations 阴离子形状对离子液体超级电容器双电层结构和电容的影响

Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry Pub Date : 2017-02-01 DOI: 10.3390/molecules22020241

Ming Chen, Song Li, Guang Feng

{"title":"The Influence of Anion Shape on the Electrical Double Layer Microstructure and Capacitance of Ionic Liquids-Based Supercapacitors by Molecular Simulations","authors":"Ming Chen, Song Li, Guang Feng","doi":"10.3390/molecules22020241","DOIUrl":"https://doi.org/10.3390/molecules22020241","url":null,"abstract":"Room-temperature ionic liquids (RTILs) are an emerging class of electrolytes for supercapacitors. In this work, we investigate the effects of different supercapacitor models and anion shape on the electrical double layers (EDLs) of two different RTILs: 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide ([Emim][Tf2N]) and 1-ethyl-3-methylimidazolium 2-(cyano)pyrrolide ([Emim][CNPyr]) by molecular dynamics (MD) simulation. The EDL microstructure is represented by number densities of cations and anions, and the potential drop near neutral and charged electrodes reveal that the supercapacitor model with a single electrode has the same EDL structure as the model with two opposite electrodes. Nevertheless, the employment of the one-electrode model without tuning the bulk density of RTILs is more time-saving in contrast to the two-electrode one. With the one-electrode model, our simulation demonstrated that the shapes of anions significantly imposed effects on the microstructure of EDLs. The EDL differential capacitance vs. potential (C-V) curves of [Emim][CNPyr] electrolyte exhibit higher differential capacitance at positive potentials. The modeling study provides microscopic insight into the EDLs structure of RTILs with different anion shapes.","PeriodicalId":19033,"journal":{"name":"Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2017-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74636131","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 20

Recent Advances in Multinuclear NMR Spectroscopy for Chiral Recognition of Organic Compounds 有机化合物手性识别的多核磁共振光谱研究进展

Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry Pub Date : 2017-02-01 DOI: 10.3390/molecules22020247

M. Silva

引用次数: 49

Adamantane in Drug Delivery Systems and Surface Recognition 金刚烷在药物输送系统和表面识别中的应用

Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry Pub Date : 2017-02-01 DOI: 10.3390/molecules22020297

Adela Štimac, Marina Šekutor, K. Mlinarić-Majerski, Leo Frkanec, Ruža Frkanec

引用次数: 86

A Guide to the Variability of Flavonoids in Brassica oleracea 甘蓝类黄酮含量变异指南

Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry Pub Date : 2017-02-01 DOI: 10.3390/molecules22020252

Vera Mageney, S. Neugart, D. Albach

引用次数: 36

Adsorptive Desulfurization of Model Gasoline by Using Different Zn Sources Exchanged NaY Zeolites 不同锌源交换NaY分子筛对模型汽油吸附脱硫的影响

Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry Pub Date : 2017-02-01 DOI: 10.3390/molecules22020305

Jingwei Rui, Fei Liu, Rijie Wang, Yanfei Lu, Xiaoxia Yang

{"title":"Adsorptive Desulfurization of Model Gasoline by Using Different Zn Sources Exchanged NaY Zeolites","authors":"Jingwei Rui, Fei Liu, Rijie Wang, Yanfei Lu, Xiaoxia Yang","doi":"10.3390/molecules22020305","DOIUrl":"https://doi.org/10.3390/molecules22020305","url":null,"abstract":"A series of Zn-modified NaY zeolites were prepared by the liquid-phase ion-exchange method with different Zn sources, including Zn(NO3)2, Zn(Ac)2 and ZnSO4. The samples were tested as adsorbents for removing an organic sulfur compound from a model gasoline fuel containing 1000 ppmw sulfur. Zn(Ac)2-Y exhibited the best performance for the desulfurization of gasoline at ambient conditions. Combined with the adsorbents’ characterization results, the higher adsorption capacity of Zn(Ac)2-Y is associated with a higher ion-exchange degree. Further, the results demonstrated that the addition of 5 wt % toluene or 1-hexene to the diluted thiophene (TP) solution in cyclohexane caused a large decrease in the removal of TP from the model gasoline fuel. This provides evidence about the competition through the π-complexation between TP and toluene for adsorption on the active sites. The acid-catalyzed alkylation by 1-hexene of TP and the generated complex mixture of bulky alkylthiophenes would adsorb on the surface active sites of the adsorbent and block the pores. The regenerated Zn(Ac)2-Y adsorbent afforded 84.42% and 66.10% of the initial adsorption capacity after the first two regeneration cycles.","PeriodicalId":19033,"journal":{"name":"Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry","volume":"22 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2017-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85250502","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 29

Characterization, Molecular Docking, and In Vitro Dissolution Studies of Solid Dispersions of 20(S)-Protopanaxadiol 20(S)-原人参二醇固体分散体的表征、分子对接及体外溶出研究

Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry Pub Date : 2017-02-01 DOI: 10.3390/molecules22020274

Qi Zhang, Yiqiong Pu, B. Wang, Yuqin Wang, T. Dong, T. Guo, Tong Zhang, Z. Cai

{"title":"Characterization, Molecular Docking, and In Vitro Dissolution Studies of Solid Dispersions of 20(S)-Protopanaxadiol","authors":"Qi Zhang, Yiqiong Pu, B. Wang, Yuqin Wang, T. Dong, T. Guo, Tong Zhang, Z. Cai","doi":"10.3390/molecules22020274","DOIUrl":"https://doi.org/10.3390/molecules22020274","url":null,"abstract":"In this study, we prepared solid dispersions (SDs) of 20(S)-protopanaxadiol (PPD) using a melting-solvent method with different polymers, in order to improve the solubility and dissolution performance of drugs with poor water solubility. The SDs were characterized via differential scanning calorimetry (DSC), powder X-ray diffraction (PXRD), Fourier transform infrared spectroscopy (FTIR), nuclear magnetic resonance (NMR), and molecular docking and dynamics study. DSC and PXRD results indicated that PPD crystallinity in SDs was significantly reduced, and that the majority of PPD is amorphous. No interaction was observed between PPD and polymers on FTIR and NMR spectra. Molecular docking and dynamic calculations indicated that the PPD molecule localized to the interpolated charged surface, rather than within the amorphous polymer chain network, which might help prevent PPD crystallization, consequently enhancing the PPD dispersion in polymers. An in vitro dissolution study revealed that the SDs considerably improved the PPD dissolution performance in distilled water containing 0.35% Tween-80 (T-80). Furthermore, among three PPD-SDs formulations, Poloxamer188 (F68) was the most effective in improving the PPD solubility and was even superior to the mixed polymers. Therefore, the SD prepared with F68 as a hydrophilic polymer carrier might be a promising strategy for improving solubility and in vitro dissolution performance. F68-based SD, containing PPD with a melting-solvent preparation method, can be used as a promising, nontoxic, quick-release, and effective intermediate for other pharmaceutical formulations, in order to achieve a more effective drug delivery.","PeriodicalId":19033,"journal":{"name":"Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry","volume":"38 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2017-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85503938","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 5

Amorphous-Amorphous Phase Separation in API/Polymer Formulations 原料药/聚合物配方中的非晶-非晶相分离

Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry Pub Date : 2017-02-01 DOI: 10.3390/molecules22020296

C. Luebbert, F. Huxoll, G. Sadowski

引用次数: 54

Substitution at the C-3 Position of Catechins Has an Influence on the Binding Affinities against Serum Albumin 儿茶素C-3位的取代对其与血清白蛋白的结合亲和力有影响

Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry Pub Date : 2017-02-01 DOI: 10.3390/molecules22020314

Masaki Ikeda, Manabu Ueda-Wakagi, Kaori Hayashibara, Rei Kitano, M. Kawase, K. Kaihatsu, N. Kato, Y. Suhara, N. Osakabe, H. Ashida

{"title":"Substitution at the C-3 Position of Catechins Has an Influence on the Binding Affinities against Serum Albumin","authors":"Masaki Ikeda, Manabu Ueda-Wakagi, Kaori Hayashibara, Rei Kitano, M. Kawase, K. Kaihatsu, N. Kato, Y. Suhara, N. Osakabe, H. Ashida","doi":"10.3390/molecules22020314","DOIUrl":"https://doi.org/10.3390/molecules22020314","url":null,"abstract":"It is known that catechins interact with the tryptophan (Trp) residue at the drug-binding site of serum albumin. In this study, we used catechin derivatives to investigate which position of the catechin structure strongly influences the binding affinity against bovine serum albumin (BSA) and human serum albumin (HSA). A docking simulation showed that (−)-epigallocatechin gallate (EGCg) interacted with both Trp residues of BSA (one at drug-binding site I and the other on the molecular surface), mainly by π–π stacking. Fluorescence analysis showed that EGCg and substituted EGCg caused a red shift of the peak wavelength of Trp similarly to warfarin (a drug-binding site I-specific compound), while 3-O-acyl-catechins caused a blue shift. To evaluate the binding affinities, the quenching constants were determined by the Stern–Volmer equation. A gallate ester at the C-3 position increased the quenching constants of the catechins. Against BSA, acyl substitution increased the quenching constant proportionally to the carbon chain lengths of the acyl group, whereas methyl substitution decreased the quenching constant. Against HSA, neither acyl nor methyl substitution affected the quenching constant. In conclusion, substitution at the C-3 position of catechins has an important influence on the binding affinity against serum albumin.","PeriodicalId":19033,"journal":{"name":"Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry","volume":"2 3 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2017-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88244767","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 11

Hydrophilic Dogwood Extracts as Materials for Reducing the Skin Irritation Potential of Body Wash Cosmetics 亲水茱萸提取物作为降低沐浴露化妆品对皮肤刺激潜能的材料

Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry Pub Date : 2017-02-01 DOI: 10.3390/molecules22020320

Z. Nizioł-Łukaszewska, P. Osika, T. Wasilewski, T. Bujak

{"title":"Hydrophilic Dogwood Extracts as Materials for Reducing the Skin Irritation Potential of Body Wash Cosmetics","authors":"Z. Nizioł-Łukaszewska, P. Osika, T. Wasilewski, T. Bujak","doi":"10.3390/molecules22020320","DOIUrl":"https://doi.org/10.3390/molecules22020320","url":null,"abstract":"A significant problem related to the use of surfactants in body wash cosmetics is their propensity to trigger skin irritations. Only scarce literature exists on the effect of plant extracts on the skin irritation potential. The present study is an attempt to determine the effect of hydrophilic dogwood extracts on the irritant potential of body wash gels. Extractants used in the study were water and mixtures of water with glycerine, water with trimethylglycine (betaine), and water with plant-derived glycol (propanediol). The basic biochemical properties, i.e., the ability to neutralize free radicals, and the content of polyphenols, anthocyanins and flavonoids, were determined. An attempt was undertaken to analyze the impact of the extract added to natural body wash gel formulations on product properties. The skin irritation potential was assessed by determining the zein number and the increase in the pH level of the bovine serum albumin (BSA) solution. The viscosity and foaming ability of the resulting products were evaluated. The studies revealed that an addition of dogwood extract contributes to an improvement in the properties of body wash gels and significantly increases the safety of product use through reducing the skin irritation effect.","PeriodicalId":19033,"journal":{"name":"Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry","volume":"56 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2017-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88614137","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 29

Extraction of Fenugreek (Trigonella foenum-graceum L.) Seed Oil Using Subcritical Butane: Characterization and Process Optimization 胡芦巴的提取亚临界丁烷制备种子油:表征及工艺优化

Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry Pub Date : 2017-02-01 DOI: 10.3390/molecules22020228

Ling-Biao Gu, Xiao-Ning Liu, Hua‐Min Liu, Hui Pang, G. Qin

引用次数: 37