JOURNAL OF MOLECULAR LIQUIDS
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2020
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IF 5.065
Jinbo Ouyang,Jian Chen,Haiqing Huang,Limin Zhou,Xin Huang
Solubility of 4-Methylumbelliferon in different pure solvents, including polar and apolar solvents, were firstly measured at varied temperatures under 0.1 MPa by a gravimetric method. Results showed that solubility in all solvents increase with rising of temperature, and 4-Methylumbelliferon is most soluble in acetone, followed by 1-butanol, isopropanol, 1-propanol, isobutanol , ethyl acetate , ethanol, methanol, methyl acetate , acetonitrile , butyl acetate and water. The experimental solubility data were correlated by several thermodynamic models, including modified Apelblat model, NRTL model and Wilson model. The accuracy of these models is determined by calculation of mean relative deviation ( MRD ). Moreover, dissolution thermodynamics i.e. dissolution enthalpy, dissolution Gibbs energy and dissolution entropy, were calculated by using Wilson equations.
研究领域:
化学工程
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物理化学
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DOI
高影响因子
JOURNAL OF MOLECULAR STRUCTURE
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2016
·
IF 1.78
Manshuo Liu,Pin Lv,Rongqiang Liao,Yulin Zhao,Bo Yang
Cyclodextrin conjugate complexation is a useful method to enhance the solubility and absorption of poorly soluble drugs. A series of new Rhein-β-cyclodextrin conjugates (Rh-CD conjugates) have been synthesized and examined. Rhein is covalently linked with the β-CD by amido linkage in a 1:1 molar ratio. The conjugates were characterized by 1 H NMR, 13 C NMR, HRMS , powder X-ray diffraction (powder XRD) as well as thermogravimetric analysis (TGA). The results reveal that incorporation of β-CD could improve the aqueous solubility of Rhein and the cytotoxicity against hepatocellular carcinoma (HepG2) cell line as well as antibacterial activity against three organisms. The improved biological activity and the satisfactory water solubility of the conjugates will be potentially useful for developing novel drug-cyclodextrin conjugates, such as herbal medicine.
研究领域:
药学
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生物化学
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药物化学
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DOI
高影响因子
JOURNAL OF MOLECULAR STRUCTURE
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2024
·
IF 4
Dongxu Yi,Yuhang Dong,Minghui Qi,Minghung Hong,Bin Zhu,Guobin Ren
Drug development necessitates substantial investments in both human and material resources. In the advanced stages of development, significant solubility challenges frequently emerge, critically influencing a drug's applicability and efficacy. Crystal engineering, particularly through the application of cocrystal technology, presents a novel strategy to address these solubility issues without compromising the drug's effectiveness. However, the success rate of cocrystals formation remains relatively low. This article evaluates the impact of widely used virtual cocrystal screening methods on prediction outcomes, especially in the context of conformational diversity. The study describes the effects of eight dipyridamole (DIP) conformations and 130 cocrystal formers (CCFs) using molecular complementarity and molecular electrostatic potential methods, while the hydrogen bond propensity method did not account for conformations variations. Findings indicate that different DIP conformations lead to variable prediction outcomes in virtual cocrystal screening. Thus, it is crucial consider the conformational states of APIs and CCFs in virtual screenings to enhance prediction accuracy. By comparing virtual screening results with experimental results, this study demonstrated that incorporating conformational considerations can improve cocrystal success rates, minimize experimental workload, and contribute to energy-conservation and emission-reduction. Additionally, this research provides the true positives and true negatives data of DIP's cocrystal, laying the groundwork for further studies.
研究领域:
药学
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化学信息学
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DOI
高影响因子
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
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2025
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IF 5.4
Tingting Yan,Mingzhu Yang,Binglei Song
Carboxylate surfactants have excellent properties, including low irritancy and biocompatibility. However, the solubility of carboxylate surfactants is usually low at ambient temperatures, which limits their applications in many fields. Introducing a hydrophobic branch is an effective strategy to disrupt molecular packing, thereby enhancing solubility and promoting advanced self-assembly behavior. Herein, by introducing p-tert-butylphenoxy groups at the α-position of sodium laurate, sodium myristate, and sodium palmitate respectively, a series of carboxylate surfactants (abbreviated as C n -p-(t-bu)ph-Na, n = 12, 14, 16) were synthesized. These surfactants exhibit high water solubility and excellent self-assembly capability. Among them, C 12 -p-(t-bu)ph-Na achieved a solubility of 207.7 mmol∙L -1 at 25 °C, with Krafft points below room temperature. X-ray diffraction (XRD) analysis indicated that the bulky substituent induced a tilted, less compact molecular packing in the solid state. Surface tension measurements showed that the critical micelle concentration ( cmc ) was reduced by more than one order of magnitude compared to conventional carboxylates, with the surface tension at cmc ( γ cmc ) reduced to approximately 28 mN·m -1 . Rheological analysis and cryo-TEM confirmed that C 12 -p-(t-bu)ph-Na and C 14 -p-(t-bu)ph-Na formed entangled wormlike micelles without additives, imparting pronounced viscoelasticity. These findings establish rigid hydrophobic branching as a simple and effective design strategy for developing bio-based surfactants with tunable solubility and dynamic aggregation behaviors, offering new opportunities in controlled release, personal care, and advanced soft materials.
研究领域:
化学
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材料科学
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生物学
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DOI
高影响因子
MedChemComm
·
2012
·Vol. 3
·期 12
·1555-1561
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IF 2.8
Haiqing Dong,Chunyan Dong,Yue Feng,Tianbin Ren,Zhonghai Zhang,Lan Li,Yongyong Li
Camptothecin (CPT), a broad-spectrum anticancer drug, is limited in the extensive applications for its extremely hydrophobic property and low physiological stability in clinical use. In this study, prodrug of PEGylated CPT bioconjugate was synthesized to address the above critical issues. The as-designed amphiphilic conjugate could self-assemble into core–shell nanomicelles to enhance the solubility of the CPT and simultaneously improve the stability by encapsulating CPT in the micellar core. Furthermore, the core–shell structure of nanomicelles affords the capability of combination drug delivery by loading other hydrophobic drugs in the core. Doxorubicin (DOX) was chosen as model for combination delivery by physical encapsulation method. It is demonstrated that DOX could be efficiently loaded with controlled release kinetics. Cellular uptake experiments show that this micelle based drug delivery system is able to be efficiently uptaken by cells to achieve combination delivery. In vitro cytotoxicity of the CPT micelles and the DOX-loaded system are evaluated respectively through cell cytotoxicity against Hela cells, the results show an obviously enhanced cytotoxicity over free CPT while the DOX-loaded system exhibit more potent inhibition on cell proliferation ascribed to the combined effect of physically entrapped DOX and chemical conjugated CPT.
研究领域:
药学
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生物医学工程
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肿瘤学
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DOI
高影响因子
Materials Today Chemistry
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2025
·
IF 6.7
Dawei Zhen,Yirong Qiao,Fengmao Liu,Xiaohui Liu,Shouhe Pan,Qingrong Peng
This work investigated the interaction between micelles of surface-active ionic liquids (SAILs) and the peptide drug HPV16E7 49-57 . Nine SAILs were designed, including 1-octyl-3-methyl imidazolium with glycinate ([C 8 mim][Gly]), lysinate ([C 8 mim][Lys]), aspartate ([C 8 mim][Asp]), leucinate ([C 8 mim][Leu]), or phenylalaninate [C 8 mim][Phe]; 1-ethyl-3-methyl imidazolium with oleate (C 2 mim][Ole]) or myristate ([C 2 mim][Myr]); and cholinium with oleate ([Cho][Ole]) or myristate ([Cho][Myr]). The CMC and micellar sizes of SAILs were compared for variation of SAIL constituents. UV–Vis spectroscopy, fluorescence spectroscopy, and solubility determination by HPLC found that the amino acid-based SAIL micelles had higher interaction abilities with the peptide drug than the fatty acid-based SAIL micelles. Their interaction abilities followed the order of [C 8 mim][Phe] > [C 8 mim][Asp] ≈ [C 8 mim][Leu] > [C 8 mim][Gly] > [C 8 mim][Lys] and [C 2 mim][Myr] > [Cho][Myr] ＞[C 2 mim][Ole] > [Cho][Ole], respectively. 1 H NMR analysis revealed that dissimilar solubilization patterns of the peptide in SAIL micelles and the varied interaction forces between SAIL hydrophilic heads and the peptide functional groups caused the different interaction abilities. [C 8 mim][Phe] micelles exhibited the strongest interaction ability due to the solubilization pattern between SAIL monomers and presence of phenyl group at the SAIL hydrophilic head. Furthermore, circular dichroism measurement showed conformational alteration of the peptide by the SAILs. This work lays a foundation for delivery of peptide drugs using SAILs.
研究领域:
药剂学
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生物化学
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DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2016
·
IF 1.835
Zhongning Shi,Wentao Deng,Xiaowen Song,Xianwei Hu,Bingliang Gao,Zhaowen Wang
The solubility of carbon dioxide in a LiF–Li2CO3 molten salt system was determined using a pressure differential method. With increasing holding temperature, the solubility of CO2 in LiF–Li2CO3 melts decreases rapidly. The influence of the alkali metal fluoride of XF(X = K, Na) content from 5% to 25% on the CO2 solubility was considered. The CO2 solubility in LiF–Li2CO3–XF melts decreased with increasing temperature and concentration of XF. The calculated thermodynamic data for CO2 dissolved in these melts revealed that the reaction between CO2 and a carbonate ion was exothermic. At 630 °C, KF decreased the CO2 solubility more effectively than NaF. When the mole fraction of LiF was 50% in LiF–Li2CO3, the CO2 solubility reached a maximum of 6.8 × 10–4 (molCO2/molmelt) at 640 °C.
研究领域:
材料科学
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化学工程
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产品关联
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
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2019
·
IF 4.561
Kui Wu,Yajun Li
The solid-liquid equilibrium data and solution thermodynamics of chemicals are indispensable for the synthesis and purification of crystalline products in industry. The selection of a solvent directly influences the yield and purity of a product. In this work, the solubility of p -toluenesulfonamide ( p -TSA) in 16 pure solvents, methanol, ethanol, n -propanol, isopropanol, n -butanol, isobutanol , n -pentanol, isopentanol, acetone, ethyl acetate , acetonitrile , cyclohexanone , cyclopentanone , methyl acetate , ethyl formate and dichloromethane , was determined by a static gravimetric method at temperatures ranging from 273.15 to 324.75 K under atmospheric pressure. The results indicate that the mole fraction solubility of p -TSA increased with increasing temperature in all 16 solvents. The solubility value in the selected alcohols ranks in the following order: methanol > ethanol > n -propanol > isopropanol > n -butanol > n -pentanol > isopentanol > isobutanol , and the polarity of a solvent seems to be an important factor influencing the solubility of p -TSA in alcohols. In the other eight solvents, the solubility sequence is cyclopentanone > acetone > cyclohexanone > (acetonitrile, methyl acetate) > ethyl acetate > ethyl formate > dichloromethane , which strongly deviates from the order of solvent polarities. Then, the measured solubility data were correlated with four thermodynamic models, i.e., the modified Apelblat equation, λh equation, non-random two-liquid (NRTL) equation and the Wilson equation. Overall, the NRTL model provided the most satisfactory fitting results. Furthermore, the dissolution thermodynamic parameters, Gibbs energy (△ dis G ), molar enthalpy (△ dis H ) and molar entropy (△ dis S ) were calculated according to the Wilson model. The values of △ dis H and △ dis S are positive in all selected solvents, showing that the dissolution process of p -TSA in the selected solvents is endothermic and entropy-driven. The △ dis G values are negative in all selected solvents and decrease with increasing temperature, which demonstrates that dissolution of p -TSA in the selected solvents is favorable and spontaneous.
研究领域:
化学工程
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物理化学
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产品关联
DOI
高影响因子
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
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2016
·
IF 3.138
Hongli Liu,Xiaoli Liu,Lin Yue,Qixing Jiang,Wenshui Xia
N , O -Carbonylated chitosan derivative (NTCS) was synthesized via oxidation and substitution reaction, respectively. The carboxyethylation of the polysaccharide was identified by Fourier transform infrared (FTIR), 1 H nuclear magnetic resonance (NMR), X-ray diffraction analysis (XRD), Zeta potential measurement and Thermogravimetric analysis (TGA). It is revealed that compared with chitosan (CS), NTCS exhibited an excellent solubility in distilled water, high in vitro bile acid binding capacity, as well as a low viscosity. The in vitro bile acid binding capacity reached 17.21 mg/g, which was 4.5-fold higher than that of CS. The results suggest that NTCS may be useful as a potential functional food supplement in food industry or a key ingredient in the pharmaceutical industry. These findings provide important supports for developing new food additive, and expand the scope of application of CS in the food industry.
研究领域:
食品科学
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生物化学
·
药学
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产品关联
DOI
PubMed
高影响因子
CARBOHYDRATE POLYMERS
·
2015
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IF 4.074
Yong-Fu Li,Jing Jin,Qin Guo,Yi-Ming Ha,Qing-Peng Li
The β-cyclodextrin-acrylamide (CDM-AM) copolymer was prepared from acrylamide and β-CD maleate (CDM) using K 2 S 2 O 8 as initiator. The effects of the CDM-AM copolymer on the solubility and fungicidal activity of natamycin (NM) and carbendazim (MBC) were investigated. The stability constant of NM·CDM-AM and MBC·CDM-AM complexes at 303 K were of 10,725.45 M −1 and 3000.89 M −1 , respectively. The complexes were characterized using phase solubility diagrams, NMR spectra and FT-IR spectra. The analysis of the biological activities of these two complexes indicated that they possessed enhancing fungicidal activities compared to NM and MBC alone.
研究领域:
材料科学
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生物学
·
农业科学
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产品关联
DOI
PubMed
高影响因子
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
·
2025
·
IF 8.5
Jiaying Chen,Yilin Wang,Mingxia Pu,Shan He,Neethu Ninan,Ming Cheng
Soybean protein isolate (SPI) exhibits limited functional properties in processing applications due to environmental stressors such as pH, salt ion, and temperature. The present study was devoted to exploring the non-covalent assembly of SPI with chitosan (CS), glucan (GL) and sodium alginate (SA) under different pH conditions. At a fixed mixing ratio (1:1), the phase behavior, protein solubility, and surface hydrophobicity (H 0 ) of the resulting protein-polysaccharide complexes (PPCs) exhibited great differences due to the diversity of polysaccharide charge density and structure. Specifically, CS and SA primarily incorporated with SPI through electrostatic interactions, resulting in a pronounced enhancement of SPI solubility near the isoelectric point, with increases of 37.1 % and 51.6 %, respectively. In contrast, the combination of GL with SPI dominated by hydrophobic interactions and hydrogen bonds, yielding a similar protein solubility and H 0 to SPI itself under different pH. Further analysis in charge density indicates that heat treatment promotes the electrostatic complexation of proteins with polysaccharides, whereas an increase in ionic strength inhibits the non-covalent assembly, and this effect was pronounced in the anionic polysaccharide system. In addition, the formation of electrostatic complexes exerted a positive effect on the stability of the emulsions, while the co-soluble systems tended to produce emulsion particles with smaller particle sizes. In summary, the charged polysaccharides showed great potential to modulate protein structure and enhance the stability of protein emulsions compared with the nonionic polysaccharides.
研究领域:
食品科学
·
生物化学
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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）