Pub Date : 2024-07-24DOI: 10.1016/j.molliq.2024.125570
Thamilla Maria Silva Maciel, Igor José dos Santos Nascimento, Leonardo da Silva Neto, Angélica Faleiros da Silva Maia, Isis Martins Figueiredo, Thiago Mendonça de Aquino, Ângelo de Fátima, Josué Carinhanha Caldas Santos
In this study, HSA was used as a transport protein model to simulate the transport dynamics and availability of cocaine (COC) and its pharmacologically active metabolite, cocaethylene (CE). In the interaction studies between the alkaloids and HSA, the binding constant (K) values were higher for CE (2.92 to 8.33 × 10 M) than COC (1.15 to 3.77 × 10 M) at different temperatures. Thermodynamic parameter calculations indicate that COC preferentially interacts through van der Waals forces and hydrogen bonds, while CE interacts hydrophobically. Competition studies using the ANS probe confirmed the more hydrophobic characteristics of CE. Synchronized fluorescence indicated that both compounds preferentially interact in the microregion of the Trp214 residue. Based on 3D fluorescence, UV–vis, and circular dichroic results, changes in the secondary structure of the protein were confirmed. Studies to assess the HSA binding site were carried out using warfarin (site I), diazepam (site II), and digitoxin (subdomain IIIB) as markers, and it was verified that both compounds interact preferentially at the site I. Finally, based on the H NMR and theoretical studies, it was possible to propose the alkaloid epitope in the interaction with HSA. In conclusion, (when compared to COC), CE presented greater HSA protein affinity, justifying its longer plasma lifetime and increasing the drug’s effects on the body.
本研究使用 HSA 作为转运蛋白模型，模拟可卡因（COC）及其药理活性代谢物古柯乙烯（CE）的转运动力学和可用性。在生物碱与 HSA 的相互作用研究中，在不同温度下，CE 的结合常数 (K) 值（2.92 至 8.33 × 10 M）高于 COC（1.15 至 3.77 × 10 M）。热力学参数计算表明，COC 主要通过范德华力和氢键相互作用，而 CE 则通过疏水作用。使用 ANS 探针进行的竞争研究证实了 CE 更疏水的特性。同步荧光表明，这两种化合物都优先在 Trp214 残基的微区相互作用。根据三维荧光、紫外可见光和圆二色性结果，证实了蛋白质二级结构的变化。以华法林（位点 I）、地西泮（位点 II）和地高辛（子域 IIIB）为标记，对 HSA 结合位点进行了评估研究，结果证实这两种化合物都优先在位点 I 发生相互作用。总之，（与 COC 相比）CE 具有更强的 HSA 蛋白亲和力，因此其血浆寿命更长，对人体的药效也更强。
{"title":"Biophysical studies of human serum albumin with cocaine and cocaethylene: Understanding the drug-protein interaction in simulated physiological conditions","authors":"Thamilla Maria Silva Maciel, Igor José dos Santos Nascimento, Leonardo da Silva Neto, Angélica Faleiros da Silva Maia, Isis Martins Figueiredo, Thiago Mendonça de Aquino, Ângelo de Fátima, Josué Carinhanha Caldas Santos","doi":"10.1016/j.molliq.2024.125570","DOIUrl":"https://doi.org/10.1016/j.molliq.2024.125570","url":null,"abstract":"In this study, HSA was used as a transport protein model to simulate the transport dynamics and availability of cocaine (COC) and its pharmacologically active metabolite, cocaethylene (CE). In the interaction studies between the alkaloids and HSA, the binding constant (K) values were higher for CE (2.92 to 8.33 × 10 M) than COC (1.15 to 3.77 × 10 M) at different temperatures. Thermodynamic parameter calculations indicate that COC preferentially interacts through van der Waals forces and hydrogen bonds, while CE interacts hydrophobically. Competition studies using the ANS probe confirmed the more hydrophobic characteristics of CE. Synchronized fluorescence indicated that both compounds preferentially interact in the microregion of the Trp214 residue. Based on 3D fluorescence, UV–vis, and circular dichroic results, changes in the secondary structure of the protein were confirmed. Studies to assess the HSA binding site were carried out using warfarin (site I), diazepam (site II), and digitoxin (subdomain IIIB) as markers, and it was verified that both compounds interact preferentially at the site I. Finally, based on the H NMR and theoretical studies, it was possible to propose the alkaloid epitope in the interaction with HSA. In conclusion, (when compared to COC), CE presented greater HSA protein affinity, justifying its longer plasma lifetime and increasing the drug’s effects on the body.","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":null,"pages":null},"PeriodicalIF":6.0,"publicationDate":"2024-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141773638","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-23DOI: 10.1016/j.molliq.2024.125549
Bao Yuan, Meng Han, Yun Li, Pengfei Wang, Juping Xu, Wen Yin, Le Kang, Xin Tong, Songbai Han, Jinlong Zhu, Yusheng Zhao, Qinhong Hu
Organic matter is a pivotal component in methane hydrate (MH) deposition and plays a crucial role in the MH formation process due to its intricate chain structures. In this study, organic matters (OMs) with varying carbon chain lengths, including glycine, alanine, phenylalanine, 12-amino dodecanoic acid, dodecyl amine, and dodecanoic acid, were selected to investigate their impacts on the kinetics, thermodynamics, and microstructure of MH. Kinetic experimental findings reveal that long carbon chain OMs and OMs containing hydrophobic functional groups promote MH formation, with a more pronounced effect at higher concentrations. Conversely, short carbon chain OMs and OMs with hydrophilic functional groups exhibit kinetic inhibition of MH. Thermodynamic experiments show that the effect of OMs on the thermodynamics of MH at low concentrations (<1 wt%) is negligible. At higher concentrations, 12-aminododecanoic acid and dodecyl amine at 5 wt% make the phase equilibrium conditions of MH more moderate, while glycine at 3 wt% shows an inhibiting effect. Furthermore, the interaction between OMs functional groups, water and methane molecules influences MH crystals, alters crystal size and increases the proportion of large and small cages of MH. This study is helpful for understand the role of OMs in MH formation, and promoting the in-depth understanding and application of MH resource occurrence and utilization.
{"title":"Effect of organic matter with various carbon chain lengths on methane hydrate Formation: Kinetic, Thermodynamic, and microstructural studies","authors":"Bao Yuan, Meng Han, Yun Li, Pengfei Wang, Juping Xu, Wen Yin, Le Kang, Xin Tong, Songbai Han, Jinlong Zhu, Yusheng Zhao, Qinhong Hu","doi":"10.1016/j.molliq.2024.125549","DOIUrl":"https://doi.org/10.1016/j.molliq.2024.125549","url":null,"abstract":"Organic matter is a pivotal component in methane hydrate (MH) deposition and plays a crucial role in the MH formation process due to its intricate chain structures. In this study, organic matters (OMs) with varying carbon chain lengths, including glycine, alanine, phenylalanine, 12-amino dodecanoic acid, dodecyl amine, and dodecanoic acid, were selected to investigate their impacts on the kinetics, thermodynamics, and microstructure of MH. Kinetic experimental findings reveal that long carbon chain OMs and OMs containing hydrophobic functional groups promote MH formation, with a more pronounced effect at higher concentrations. Conversely, short carbon chain OMs and OMs with hydrophilic functional groups exhibit kinetic inhibition of MH. Thermodynamic experiments show that the effect of OMs on the thermodynamics of MH at low concentrations (<1 wt%) is negligible. At higher concentrations, 12-aminododecanoic acid and dodecyl amine at 5 wt% make the phase equilibrium conditions of MH more moderate, while glycine at 3 wt% shows an inhibiting effect. Furthermore, the interaction between OMs functional groups, water and methane molecules influences MH crystals, alters crystal size and increases the proportion of large and small cages of MH. This study is helpful for understand the role of OMs in MH formation, and promoting the in-depth understanding and application of MH resource occurrence and utilization.","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":null,"pages":null},"PeriodicalIF":6.0,"publicationDate":"2024-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141773692","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Structural and molecular properties of homopolymer and polymer-blend nanoparticles were studied via Monte Carlo simulation of coarse-grained models with different interchain interactions. For stronger interchain interaction, homopolymer nanoparticles become more compacted structures accompanied by higher bulk densities with sharper surface profiles. For polymer-blend nanoparticles, chain components with weaker/stronger interchain interaction tend to stay in the surface/bulk region and their density profiles exhibit uneven distribution. Near the surface, end/middle monomers are more segregated/depleted for stronger interchain interaction., Both bond and chain exhibit relatively random orientation in the bulk region, but they have noticeably anisotropic orientation, especially near the surface. Compared to the homopolymer nanoparticles, chain components in polymer-blend structures have more distortion, mostly near the surface. For stronger interchain interaction, polymers gain a larger fraction of conformation in the bulk region and nanoparticles become denser packed structures.
{"title":"Molecular simulation on structural and molecular properties of polymer-blend nanoparticles","authors":"Visit Vao-soongnern, Patcharaporn Teeranonmongkol, Krisana Monklang","doi":"10.1016/j.molliq.2024.125602","DOIUrl":"https://doi.org/10.1016/j.molliq.2024.125602","url":null,"abstract":"Structural and molecular properties of homopolymer and polymer-blend nanoparticles were studied via Monte Carlo simulation of coarse-grained models with different interchain interactions. For stronger interchain interaction, homopolymer nanoparticles become more compacted structures accompanied by higher bulk densities with sharper surface profiles. For polymer-blend nanoparticles, chain components with weaker/stronger interchain interaction tend to stay in the surface/bulk region and their density profiles exhibit uneven distribution. Near the surface, end/middle monomers are more segregated/depleted for stronger interchain interaction., Both bond and chain exhibit relatively random orientation in the bulk region, but they have noticeably anisotropic orientation, especially near the surface. Compared to the homopolymer nanoparticles, chain components in polymer-blend structures have more distortion, mostly near the surface. For stronger interchain interaction, polymers gain a larger fraction of conformation in the bulk region and nanoparticles become denser packed structures.","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":null,"pages":null},"PeriodicalIF":6.0,"publicationDate":"2024-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141773642","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-23DOI: 10.1016/j.molliq.2024.125614
Jiajia Zhao, Xiwang Song, Lei Hu, Chunmei Cao, Xingchuan Yang, Guoji Liu, Yi Yu, Li Xu
This study had investigated the solubility of p-methylbenzyl alcohol (PMAL) by the static equilibrium method. Solubility data were determined in six common alcoholic solvents (methanol, ethanol, -propanol, -propanol, -butanol, -butanol) and non-alcoholic solvents (acetone, acetonitrile, ethyl formate, ethyl acetate, dichloromethane, 1,2-dichloroethane) over a temperature range of 278.15–313.15 K. The effect of temperature on PMAL solubility was significant in both solvent types, particularly in acetonitrile. Six thermodynamics models were employed to correlate the solubility data, with the modified Apelblat equation providing the best fit. The study also analyzed the factors influencing PMAL solubility by integrating the physicochemical properties of the solvents with Density Functional Theory calculations. The result suggested that multiple factors affect PMAL solubility in both solvent categories. Additionally, the electrostatic potential energy surfaces and the solvent–solute interaction energies were calculated based on Density Functional Theory. The order of interaction energies correlated with solubility trends. The calculated apparent thermodynamic properties, derived from the Van’t Hoff equation, revealed that the dissolution process was entropy-driven with heat absorption.
{"title":"Solubility measurements, correlations, DFT calculations, and thermodynamic properties of p-methylbenzyl alcohol in twelve organic solvents","authors":"Jiajia Zhao, Xiwang Song, Lei Hu, Chunmei Cao, Xingchuan Yang, Guoji Liu, Yi Yu, Li Xu","doi":"10.1016/j.molliq.2024.125614","DOIUrl":"https://doi.org/10.1016/j.molliq.2024.125614","url":null,"abstract":"This study had investigated the solubility of p-methylbenzyl alcohol (PMAL) by the static equilibrium method. Solubility data were determined in six common alcoholic solvents (methanol, ethanol, -propanol, -propanol, -butanol, -butanol) and non-alcoholic solvents (acetone, acetonitrile, ethyl formate, ethyl acetate, dichloromethane, 1,2-dichloroethane) over a temperature range of 278.15–313.15 K. The effect of temperature on PMAL solubility was significant in both solvent types, particularly in acetonitrile. Six thermodynamics models were employed to correlate the solubility data, with the modified Apelblat equation providing the best fit. The study also analyzed the factors influencing PMAL solubility by integrating the physicochemical properties of the solvents with Density Functional Theory calculations. The result suggested that multiple factors affect PMAL solubility in both solvent categories. Additionally, the electrostatic potential energy surfaces and the solvent–solute interaction energies were calculated based on Density Functional Theory. The order of interaction energies correlated with solubility trends. The calculated apparent thermodynamic properties, derived from the Van’t Hoff equation, revealed that the dissolution process was entropy-driven with heat absorption.","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":null,"pages":null},"PeriodicalIF":6.0,"publicationDate":"2024-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141773691","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-23DOI: 10.1016/j.molliq.2024.125608
Leila Razavi, Heidar Raissi
Human Epidermal Growth Factor Receptor-2 (HER2), a transmembrane tyrosine kinase receptor, has been associated with several types of cancer, including breast, lung, ovarian, etc. Therefore, this receptor is targeted by a variety of therapeutic approaches for cancer treatments. The alkaloid and lead compounds are among the selective and potent HER2 inhibitors that have been reported so far. The present work involves molecular docking, molecular dynamics (MD) simulations, and density functional theory (DFT) calculations on alkaloid and lead compounds as HER2 inhibitors. The docking results expressed that the alkaloids mainly interacted with Cys805, Val734, and Ala751 residues of HER2 protein. The MD simulation outcomes represented that all the complexes have adequate dynamic stability and flexibility based on the root mean square deviation, root mean square fluctuation, and radius of gyration. Furthermore, it is found that the strongest HER2 − ligand interaction belongs to the nocamycin I (NOI, ΔG = -12.84 kcal mol) molecule. The DFT calculations showed that electron density and the second − order perturbation stabilization energy values for HER2 − NOI interactions are higher than the other complexes. The molecular docking, MD simulation, and DFT calculation results are all in agreement and complementary. It is expected that the results obtained here can present very helpful information for the design of efficacious inhibitors for the treatment of HER2 − related cancer disease.
{"title":"Inhibition of human epidermal growth factor receptor-2 protein by some alkaloid inhibitors","authors":"Leila Razavi, Heidar Raissi","doi":"10.1016/j.molliq.2024.125608","DOIUrl":"https://doi.org/10.1016/j.molliq.2024.125608","url":null,"abstract":"Human Epidermal Growth Factor Receptor-2 (HER2), a transmembrane tyrosine kinase receptor, has been associated with several types of cancer, including breast, lung, ovarian, etc. Therefore, this receptor is targeted by a variety of therapeutic approaches for cancer treatments. The alkaloid and lead compounds are among the selective and potent HER2 inhibitors that have been reported so far. The present work involves molecular docking, molecular dynamics (MD) simulations, and density functional theory (DFT) calculations on alkaloid and lead compounds as HER2 inhibitors. The docking results expressed that the alkaloids mainly interacted with Cys805, Val734, and Ala751 residues of HER2 protein. The MD simulation outcomes represented that all the complexes have adequate dynamic stability and flexibility based on the root mean square deviation, root mean square fluctuation, and radius of gyration. Furthermore, it is found that the strongest HER2 − ligand interaction belongs to the nocamycin I (NOI, ΔG = -12.84 kcal mol) molecule. The DFT calculations showed that electron density and the second − order perturbation stabilization energy values for HER2 − NOI interactions are higher than the other complexes. The molecular docking, MD simulation, and DFT calculation results are all in agreement and complementary. It is expected that the results obtained here can present very helpful information for the design of efficacious inhibitors for the treatment of HER2 − related cancer disease.","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":null,"pages":null},"PeriodicalIF":6.0,"publicationDate":"2024-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141773639","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-23DOI: 10.1016/j.molliq.2024.125599
Miriana Kfoury, Sophie Fourmentin
Interest in cyclodextrins (CDs) never gets old. Since their discovery, these natural macrocycles have played a dynamic role in almost every scientific and industrial field. Native CDs offer many advantages as complexing agents, scaffolds, excipients, etc., but suffer from a major drawback: limited aqueous solubility, especially for β-CD (18.5 g/L in water at 25 °C). It is therefore of particular interest to be able to achieve higher solubilities for these hosts. The critical point is to attain the desired solubility values while maintaining their complexing ability. Several strategies have been explored in the literature such as salting in, hydrotropy, deprotonation/ionization and solvation. This literature review summarizes the available data on the solubilization of CDs in aqueous solutions of inorganic salts, organic hydrotropes, acids, bases, organic solvents as well as in non-conventional solvents, ionic liquids (ILs) and deep eutectic solvents (DESs). The latter provide an interesting opportunity to address the problem of solubility of native CDs ( the solubility of β-CD can reach 1000 g/L at 20 °C). The present review also clarifies the solubilization mechanism as well as the effect of these agents and solvents on the complexation ability of CDs. Finally, it helps to identify the gaps in the literature on this topic and provides some insights to fill them.
人们对环糊精（CD）的兴趣从未过时。自发现以来，这些天然大环已在几乎所有科学和工业领域发挥了积极作用。原生 CD 作为络合剂、支架、赋形剂等具有许多优点，但也存在一个主要缺点：水溶性有限，尤其是 β-CD（25 °C 时在水中的溶解度为 18.5 克/升）。因此，如何使这些载体获得更高的溶解度就显得尤为重要。关键在于如何在保持其络合能力的同时达到所需的溶解度值。文献中探讨了几种策略，如盐析、氢化、去质子化/离子化和溶解。本文献综述总结了 CD 在无机盐水溶液、有机水溶液、酸、碱、有机溶剂以及非常规溶剂、离子液体 (IL) 和深共晶溶剂 (DES) 中溶解的现有数据。后者为解决原生 CD 的溶解度问题提供了一个有趣的机会（在 20 °C 时，β-CD 的溶解度可达 1000 克/升）。本综述还阐明了增溶机制以及这些制剂和溶剂对 CD 复配能力的影响。最后，本综述有助于找出有关该主题的文献空白，并提出了一些填补空白的见解。
{"title":"State of the art in cyclodextrin solubility enhancement. Are green solvents the solution?","authors":"Miriana Kfoury, Sophie Fourmentin","doi":"10.1016/j.molliq.2024.125599","DOIUrl":"https://doi.org/10.1016/j.molliq.2024.125599","url":null,"abstract":"Interest in cyclodextrins (CDs) never gets old. Since their discovery, these natural macrocycles have played a dynamic role in almost every scientific and industrial field. Native CDs offer many advantages as complexing agents, scaffolds, excipients, etc., but suffer from a major drawback: limited aqueous solubility, especially for β-CD (18.5 g/L in water at 25 °C). It is therefore of particular interest to be able to achieve higher solubilities for these hosts. The critical point is to attain the desired solubility values while maintaining their complexing ability. Several strategies have been explored in the literature such as salting in, hydrotropy, deprotonation/ionization and solvation. This literature review summarizes the available data on the solubilization of CDs in aqueous solutions of inorganic salts, organic hydrotropes, acids, bases, organic solvents as well as in non-conventional solvents, ionic liquids (ILs) and deep eutectic solvents (DESs). The latter provide an interesting opportunity to address the problem of solubility of native CDs ( the solubility of β-CD can reach 1000 g/L at 20 °C). The present review also clarifies the solubilization mechanism as well as the effect of these agents and solvents on the complexation ability of CDs. Finally, it helps to identify the gaps in the literature on this topic and provides some insights to fill them.","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":null,"pages":null},"PeriodicalIF":6.0,"publicationDate":"2024-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141773689","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-23DOI: 10.1016/j.molliq.2024.125604
Adrian Szewczyk, Dorota Warmińska, Jakub Ruszkowski, Michał Szymankiewicz, Magdalena Prokopowicz
This research aimed to explore the utility of natural deep eutectic solvents (NADES) as the co-solvents for slightly water-soluble metronidazole (MNZ). After testing 70 wt% (percentage by weight) aqueous mixtures of seven NADESs, it was found that MNZ had the highest solubility in water solutions of NADES composed of choline chloride (ChCl) and citric acid (CA). The solubility of MNZ (expressed as 103 mol fraction) increased with the concentration of ChCl:CA NADES (from 6.7743 to 26.8518 at 298.5 K, for 30 and 70 wt% NADES-water mixtures, respectively), and it was more effective when compared to aqueous solutions of individual NADES components with wt.% corresponding to these in the NADES-water mixtures. The study also found a preferable mixing of MNZ with aqueous solutions of NADES reflected by negative values of standard molar enthalpy change of mixing (approx. − 4.2 kJ·mol), compared with positive values in the case of MNZ mixing with water or ChCl aqueous solutions (approx. 7.3 kJ·mol). Comparative research conducted on the volume and acoustics of MNZ in water and aqueous solutions of ChCl, CA, and ChCl:CA NADES also confirmed stronger interactions between the drug and NADES and CA. The dominant interactions between MNZ and co-solvent were hydrophilic-hydrophobic and hydrophobic-hydrophobic. This effect increased in the following strength order: ChCl < NADES
{"title":"Solubility enhancement of metronidazole using natural deep eutectic solvents: Physicochemical and thermodynamic studies","authors":"Adrian Szewczyk, Dorota Warmińska, Jakub Ruszkowski, Michał Szymankiewicz, Magdalena Prokopowicz","doi":"10.1016/j.molliq.2024.125604","DOIUrl":"https://doi.org/10.1016/j.molliq.2024.125604","url":null,"abstract":"This research aimed to explore the utility of natural deep eutectic solvents (NADES) as the co-solvents for slightly water-soluble metronidazole (MNZ). After testing 70 wt% (percentage by weight) aqueous mixtures of seven NADESs, it was found that MNZ had the highest solubility in water solutions of NADES composed of choline chloride (ChCl) and citric acid (CA). The solubility of MNZ (expressed as 103 mol fraction) increased with the concentration of ChCl:CA NADES (from 6.7743 to 26.8518 at 298.5 K, for 30 and 70 wt% NADES-water mixtures, respectively), and it was more effective when compared to aqueous solutions of individual NADES components with wt.% corresponding to these in the NADES-water mixtures. The study also found a preferable mixing of MNZ with aqueous solutions of NADES reflected by negative values of standard molar enthalpy change of mixing (approx. − 4.2 kJ·mol), compared with positive values in the case of MNZ mixing with water or ChCl aqueous solutions (approx. 7.3 kJ·mol). Comparative research conducted on the volume and acoustics of MNZ in water and aqueous solutions of ChCl, CA, and ChCl:CA NADES also confirmed stronger interactions between the drug and NADES and CA. The dominant interactions between MNZ and co-solvent were hydrophilic-hydrophobic and hydrophobic-hydrophobic. This effect increased in the following strength order: ChCl < NADES<CA. In conclusion, the obtained NADES seems to be a promising co-solvent which provides solid grounds for further research to evaluate the full potential in pharmaceutical design of MNZ liquid formulations.","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":null,"pages":null},"PeriodicalIF":6.0,"publicationDate":"2024-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141773640","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-23DOI: 10.1016/j.molliq.2024.125559
Igor V. Shevchenko
Solar radiation breaks hydrogen bonds between water molecules, which prevents their self-organization and destroys water clusters. This may be accounted for by the influence of muons which are generated in the upper atmosphere by the solar wind. Muon flux is anisotropic and changes direction depending on the position of the Sun in the sky. For this reason, the rate of hydrolysis of triethyl phosphite in acetonitrile depends on geometric shape of the reaction solution, its position in space and changes during the day. For example, in three 5 mm NMR-tubes directed North-South, East-West and Vertically the distributions of the rates of this reaction are always different in the daytime. At noon, when the Sun is at its zenith, the rates are considerably higher in the horizontal tubes, and at sunrise and sunset when the Sun shines along the East-West line the rate is higher in the vertical tube. One might assume that at night when the Sun irradiates the opposite side of the Earth, this phenomenon should disappear, and the reaction rates should be the same in all directions. However, it turned out that at midnight the distribution of hydrolysis rates in multidirectional NMR-tubes is the same as at noon. This may indicate that on the night side of the Earth the influence of the Sun is inducing the appearance of some radiation vertically from underground. This phenomenon requires detailed study in different places on the Earth.
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Pub Date : 2024-07-23DOI: 10.1016/j.molliq.2024.125606
Hamou Moussout, Ikram Daou, Dison S. P. Franco, Younes Dehmani, Jordana Georgin, Hammou Ahlafi, Abdelillah Shaim, Mustapha Belfaquir, Mohamed Taky, Taibi Lamhasni, Eder C. Lima, Omar Zegaoui, Sadik Abouarnadasse
The present study investigates the adsorption of the anionic dye methyl orange (MO) using raw walnut shells (RWS). Fourier transform infrared spectroscopy, X-ray diffraction, and scanning electron microscopy techniques were used to evaluate RWS collected in the Moroccan High Atlas (Tounfite) highlands. The batch mode adsorption experiments showed a remarkable removal during the first ten minutes, suggesting that the adsorption capacity is controlled by several parameters related to both the medium and the adsorbent. Based on the experimental results, 98 % of the MO dye was adsorbed on the walnut shell at pH >5 and room temperature (25±2 °C). The general order best explained the adsorption of MO on the walnut shells, suggesting that the number of active sites required changes with temperature. The two-layer model was the most appropriate physical-statistical model to explain the L-2 isotherms regarding the adsorption equilibrium. According to the models, methyl orange tends to be adsorbed on the surface of the monolayer, with individual molecules then adsorbing on top of each other. At all temperatures studied, the adsorption is endothermic and tends to be spontaneous, according to simulations of thermodynamic functions of RWS.
本研究调查了生核桃壳（RWS）对阴离子染料甲基橙（MO）的吸附情况。研究人员采用傅立叶变换红外光谱、X 射线衍射和扫描电子显微镜技术，对在摩洛哥高阿特拉斯（图恩菲特）高原采集的核桃壳进行了评估。批处理模式吸附实验显示，在最初的十分钟内，吸附能力显著提高，这表明吸附能力受与介质和吸附剂有关的几个参数的控制。根据实验结果，在 pH 值大于 5 和室温（25±2 °C）条件下，98% 的 MO 染料被吸附在核桃壳上。通式顺序最能解释 MO 在核桃壳上的吸附，表明所需的活性位点数量随温度的变化而变化。双层模型是解释有关吸附平衡的 L-2 等温线最合适的物理-统计模型。根据该模型，甲基橙倾向于吸附在单层表面，然后单个分子相互吸附。根据对 RWS 热力学函数的模拟，在研究的所有温度下，吸附都是内热的，并趋向于自发的。
{"title":"Towards a profound understanding of methyl orange removal from industrial wastewater using a raw walnut shell: Kinetics, equilibrium, thermodynamics, and statistical physics calculations","authors":"Hamou Moussout, Ikram Daou, Dison S. P. Franco, Younes Dehmani, Jordana Georgin, Hammou Ahlafi, Abdelillah Shaim, Mustapha Belfaquir, Mohamed Taky, Taibi Lamhasni, Eder C. Lima, Omar Zegaoui, Sadik Abouarnadasse","doi":"10.1016/j.molliq.2024.125606","DOIUrl":"https://doi.org/10.1016/j.molliq.2024.125606","url":null,"abstract":"The present study investigates the adsorption of the anionic dye methyl orange (MO) using raw walnut shells (RWS). Fourier transform infrared spectroscopy, X-ray diffraction, and scanning electron microscopy techniques were used to evaluate RWS collected in the Moroccan High Atlas (Tounfite) highlands. The batch mode adsorption experiments showed a remarkable removal during the first ten minutes, suggesting that the adsorption capacity is controlled by several parameters related to both the medium and the adsorbent. Based on the experimental results, 98 % of the MO dye was adsorbed on the walnut shell at pH >5 and room temperature (25±2 °C). The general order best explained the adsorption of MO on the walnut shells, suggesting that the number of active sites required changes with temperature. The two-layer model was the most appropriate physical-statistical model to explain the L-2 isotherms regarding the adsorption equilibrium. According to the models, methyl orange tends to be adsorbed on the surface of the monolayer, with individual molecules then adsorbing on top of each other. At all temperatures studied, the adsorption is endothermic and tends to be spontaneous, according to simulations of thermodynamic functions of RWS.","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":null,"pages":null},"PeriodicalIF":6.0,"publicationDate":"2024-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141773641","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-23DOI: 10.1016/j.molliq.2024.125580
Caozheng Yan, Ali Basem, Hasan A. Al-Asadi, Mohammed A. Alghassab, Xiao Zhou, Shirin Shomurotova, Dheyaa J. Jasim, Ibrahim Albaijan, Hadil faris Alotaibi, Merwa Alhadrawi, Ibrahim Mahariq
A novel ternary FeO/BiO/CeO (FeB/CeO) heterojunction nanocomposite with different FeO/BiO amounts on CeO (5, 10, 20, 30 and 40 wt%) was synthesized through a simple wet impregnation process. The properties of the synthesized nanocomposite were validated thorough XPS, XRD, FE-SEM, TEM, and EDS-Mapping analyses. This photocatalyst exhibited exceptional efficiency in the of Tetracycline’s (TC) photodegradation in comparison to individual FeO, BiO, and CeO. The effect of FeO/BiO loading on CeO and the influence of operational factors on TC decomposition including photocatalyst dosage (0.05–0.2 g/L), TC concentration (10–40 mg/L), and pH (1–11) were examined with the optimal conditions yielding an experimental degradation efficiency of 99.35 %. Moreover, scavenger tests showed that O and OH radicals served as the main oxidative radical species. The study further delved into proposing potential degradation pathways of TC in accordance with liquid chromatography tandem-mass spectrometry analysis. Notably, the stability of the synthesized photocatalyst was assessed through five degradation cycles, affirming its sustained effectiveness.
{"title":"Novel Fe2O3/Bi2O3/CeO2 heterojunction photocatalyst for wastewater treatment: Characterization, photocatalytic performance and mechanism study","authors":"Caozheng Yan, Ali Basem, Hasan A. Al-Asadi, Mohammed A. Alghassab, Xiao Zhou, Shirin Shomurotova, Dheyaa J. Jasim, Ibrahim Albaijan, Hadil faris Alotaibi, Merwa Alhadrawi, Ibrahim Mahariq","doi":"10.1016/j.molliq.2024.125580","DOIUrl":"https://doi.org/10.1016/j.molliq.2024.125580","url":null,"abstract":"A novel ternary FeO/BiO/CeO (FeB/CeO) heterojunction nanocomposite with different FeO/BiO amounts on CeO (5, 10, 20, 30 and 40 wt%) was synthesized through a simple wet impregnation process. The properties of the synthesized nanocomposite were validated thorough XPS, XRD, FE-SEM, TEM, and EDS-Mapping analyses. This photocatalyst exhibited exceptional efficiency in the of Tetracycline’s (TC) photodegradation in comparison to individual FeO, BiO, and CeO. The effect of FeO/BiO loading on CeO and the influence of operational factors on TC decomposition including photocatalyst dosage (0.05–0.2 g/L), TC concentration (10–40 mg/L), and pH (1–11) were examined with the optimal conditions yielding an experimental degradation efficiency of 99.35 %. Moreover, scavenger tests showed that O and OH radicals served as the main oxidative radical species. The study further delved into proposing potential degradation pathways of TC in accordance with liquid chromatography tandem-mass spectrometry analysis. Notably, the stability of the synthesized photocatalyst was assessed through five degradation cycles, affirming its sustained effectiveness.","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":null,"pages":null},"PeriodicalIF":6.0,"publicationDate":"2024-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141773690","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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