Journal of Molecular Liquids最新文献_第8页

A novel electro-spun Cu-MOF loaded PAN/cellulose membrane for efficient adsorption-assisted photocatalytic decontamination of bisphenol A: Kinetics, thermodynamics, and mechanistic study

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-02-05 DOI: 10.1016/j.molliq.2025.127091

Alamgir , Basem Al Alwan , Adeel Ahmed , Abdul Qadir , Muhammad Fayaz , Amira Alazmi , Muhammad Aadil , Mohamed R. El-Aassar , Atef El Jery , Muhammad Rafiq , Raza Ullah

Electrospun membranes have gained attention for wastewater treatment, but pristine nanofiber membranes like Polyacrylonitrile (PAN) often have limited adsorption and photocatalytic efficiency. A hybrid membrane was developed to address this, combining PAN, cellulose, and a metal–organic framework (MOF) to create a multifunctional photocatalytic adsorbent. The membrane was fabricated using an electrospinning process. PAN was infused with copper-based MOF (Cu-MOF), and cellulose was blended with polyethylene oxide (PEO), resulting in an integrated membrane structure. Structural characterization confirmed the uniform distribution and firm adhesion of Cu-MOF to the PAN fibers. The photocatalytic potential of the synthesized membrane was evaluated for the removal of bisphenol A (BPA) from water under visible light irradiation. The PAN/Cellulose nanofiber substrate loaded with 1.0 g of Cu-MOF (PAN/Cell/MOF-III) achieved 98 % removal efficiency. The PAN, PAN/Cell, pristine Cu-MOF, PAN/Cell/MOF-I, PAN/Cell/MOF-II, and PAN/Cell/MOF-III exhibited adsorption capacities of 4.0, 19.9, 69.1, 30.7, 47.4, and 87 mg/g, respectively. The effects of key factors, including membrane dosage, solution pH, and BPA concentration, on the adsorption and degradation efficiency of PAN/Cell/MOF-III were systematically explored. Trapping species and Electron Paramagnetic Resonance (EPR), studies identified holes (h⁺) and superoxide radicals (O₂⁻) as the primary reactive species responsible for BPA degradation. Kinetic analysis revealed degradation followed a pseudo-first-order model, while adsorption followed a pseudo-second-order model. Thermodynamic parameters (ΔG_ads, ΔH_ads, ΔS_ads) indicated spontaneous, physical, and endothermic adsorption. The Langmuir and Dubinin-Radushkevich isotherm models accurately fit the adsorption data. The PAN/Cell/MOF-III membrane showed excellent reusability over five cycles, demonstrating its potential for practical wastewater treatment applications.

{"title":"A novel electro-spun Cu-MOF loaded PAN/cellulose membrane for efficient adsorption-assisted photocatalytic decontamination of bisphenol A: Kinetics, thermodynamics, and mechanistic study","authors":"Alamgir , Basem Al Alwan , Adeel Ahmed , Abdul Qadir , Muhammad Fayaz , Amira Alazmi , Muhammad Aadil , Mohamed R. El-Aassar , Atef El Jery , Muhammad Rafiq , Raza Ullah","doi":"10.1016/j.molliq.2025.127091","DOIUrl":"10.1016/j.molliq.2025.127091","url":null,"abstract":"<div><div>Electrospun membranes have gained attention for wastewater treatment, but pristine nanofiber membranes like Polyacrylonitrile (PAN) often have limited adsorption and photocatalytic efficiency. A hybrid membrane was developed to address this, combining PAN, cellulose, and a metal–organic framework (MOF) to create a multifunctional photocatalytic adsorbent. The membrane was fabricated using an electrospinning process. PAN was infused with copper-based MOF (Cu-MOF), and cellulose was blended with polyethylene oxide (PEO), resulting in an integrated membrane structure. Structural characterization confirmed the uniform distribution and firm adhesion of Cu-MOF to the PAN fibers. The photocatalytic potential of the synthesized membrane was evaluated for the removal of bisphenol A (BPA) from water under visible light irradiation. The PAN/Cellulose nanofiber substrate loaded with 1.0 g of Cu-MOF (PAN/Cell/MOF-III) achieved 98 % removal efficiency. The PAN, PAN/Cell, pristine Cu-MOF, PAN/Cell/MOF-I, PAN/Cell/MOF-II, and PAN/Cell/MOF-III exhibited adsorption capacities of 4.0, 19.9, 69.1, 30.7, 47.4, and 87 mg/g, respectively. The effects of key factors, including membrane dosage, solution pH, and BPA concentration, on the adsorption and degradation efficiency of PAN/Cell/MOF-III were systematically explored. Trapping species and Electron Paramagnetic Resonance (EPR), studies identified holes (h<sup>+</sup>) and superoxide radicals (O<sub>2</sub><sup><img>−</sup>) as the primary reactive species responsible for BPA degradation. Kinetic analysis revealed degradation followed a pseudo-first-order model, while adsorption followed a pseudo-second-order model. Thermodynamic parameters (ΔG<sub>ads</sub>, ΔH<sub>ads</sub>, ΔS<sub>ads</sub>) indicated spontaneous, physical, and endothermic adsorption. The Langmuir and Dubinin-Radushkevich isotherm models accurately fit the adsorption data. The PAN/Cell/MOF-III membrane showed excellent reusability over five cycles, demonstrating its potential for practical wastewater treatment applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127091"},"PeriodicalIF":5.3,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388350","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}

引用次数: 0

A novel pH probe based on tetrahydropyridine synthesis and its application in bioimaging

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-02-05 DOI: 10.1016/j.molliq.2025.127088

Hongwei Zhao , Shuyi Wang , Yazhou Jian , Jiameng Huai , Hui Han , Zhonghua Zhao , Shaomin Shuang

Half-cyanine dye is a highly tunable red fluorescent structure, with fluorescence emission in the near-infrared region (650 nm–900 nm). This study utilized nitrogen substituted –CH₂ to design and synthesize a cyanine structure with a tetrahydropyridine ring. Based on the characteristics of this structure, a novel fluorescent probe He-Cy was designed and synthesized, capable of detecting pH levels effectively. Through an in-depth analysis of the structural and optical properties of the He-Cy probe, it was found that the difference in UV absorption in different pH environments mainly originated from the internal charge transfer (ICT) effect induced by the protonation and deprotonation of hydroxyl groups. The fluorescence intensity of this probe increases with pH showing excellent photostability and biocompatibility. As demonstrated in cell and zebrafish models, the He-Cy probe was able to respond to a variety of exogenous pH changes. Specifically, pH 7.12 brought about a significant increase in luminescence brightness, whereas acidic pH brought about a decrease in luminescence brightness. This property suggests that the He-Cy probe can effectively monitor pH changes in biological microenvironments. There is a broad scope of applications for the He-Cy probe, which is expected to contribute significantly to biomedical research and clinical diagnosis.

{"title":"A novel pH probe based on tetrahydropyridine synthesis and its application in bioimaging","authors":"Hongwei Zhao , Shuyi Wang , Yazhou Jian , Jiameng Huai , Hui Han , Zhonghua Zhao , Shaomin Shuang","doi":"10.1016/j.molliq.2025.127088","DOIUrl":"10.1016/j.molliq.2025.127088","url":null,"abstract":"<div><div>Half-cyanine dye is a highly tunable red fluorescent structure, with fluorescence emission in the near-infrared region (650 nm–900 nm). This study utilized nitrogen substituted –CH<sub>2</sub> to design and synthesize a cyanine structure with a tetrahydropyridine ring. Based on the characteristics of this structure, a novel fluorescent probe He-Cy was designed and synthesized, capable of detecting pH levels effectively. Through an in-depth analysis of the structural and optical properties of the He-Cy probe, it was found that the difference in UV absorption in different pH environments mainly originated from the internal charge transfer (ICT) effect induced by the protonation and deprotonation of hydroxyl groups. The fluorescence intensity of this probe increases with pH showing excellent photostability and biocompatibility. As demonstrated in cell and zebrafish models, the He-Cy probe was able to respond to a variety of exogenous pH changes. Specifically, pH 7.12 brought about a significant increase in luminescence brightness, whereas acidic pH brought about a decrease in luminescence brightness. This property suggests that the He-Cy probe can effectively monitor pH changes in biological microenvironments. There is a broad scope of applications for the He-Cy probe, which is expected to contribute significantly to biomedical research and clinical diagnosis.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127088"},"PeriodicalIF":5.3,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143372401","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}

引用次数: 0

Conformation states of DYRK1A affected by phosphorylation: Explorations from GaMD simulations and deep learning

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-02-05 DOI: 10.1016/j.molliq.2025.127066

Jian Wang , Feng Wang , Wanchun Yang , Lu Zhao , Benzheng Wei , Jianzhong Chen

Dual-specificity tyrosine-phosphorylation-regulated kinase 1A (DYRK1A) plays a critical role in the pathogenesis of neurodegenerative diseases, such as Alzheimer’s disease. Utilizing Gaussian-accelerated molecular dynamics (GaMD) simulations, deep learning (DL), and free energy calculations, we demonstrate that Y321 phosphorylation significantly influences DYRK1A’s structural stability and flexibility bounded by inhibitors XMD7-117 (B5T), RD0392 (4VZ) and RD0448 (4WD), particularly in its MAP kinase and CMGC kinase regions. The DL recognizes key function regions of DYRK1A, involved in catalytic regions, MAP kinase and CMGC kinase binding regions. Binding free energies calculated by molecular mechanics generalized Born surface area (MM-GBSA) show that phosphorylation leads to an increase in binding ability of three inhibitors to DYRK1A, suggesting a potential regulatory role of phosphorylation in modulating DYRK1A’s activity. Our findings provide novel insights into the molecular mechanisms underlying DYRK1A’s function and highlight the importance of considering post-translational modifications in drug development targeting DYRK1A.

{"title":"Conformation states of DYRK1A affected by phosphorylation: Explorations from GaMD simulations and deep learning","authors":"Jian Wang , Feng Wang , Wanchun Yang , Lu Zhao , Benzheng Wei , Jianzhong Chen","doi":"10.1016/j.molliq.2025.127066","DOIUrl":"10.1016/j.molliq.2025.127066","url":null,"abstract":"<div><div>Dual-specificity tyrosine-phosphorylation-regulated kinase 1A (DYRK1A) plays a critical role in the pathogenesis of neurodegenerative diseases, such as Alzheimer’s disease. Utilizing Gaussian-accelerated molecular dynamics (GaMD) simulations, deep learning (DL), and free energy calculations, we demonstrate that Y321 phosphorylation significantly influences DYRK1A’s structural stability and flexibility bounded by inhibitors XMD7-117 (B5T), RD0392 (4VZ) and RD0448 (4WD), particularly in its MAP kinase and CMGC kinase regions. The DL recognizes key function regions of DYRK1A, involved in catalytic regions, MAP kinase and CMGC kinase binding regions. Binding free energies calculated by molecular mechanics generalized Born surface area (MM-GBSA) show that phosphorylation leads to an increase in binding ability of three inhibitors to DYRK1A, suggesting a potential regulatory role of phosphorylation in modulating DYRK1A’s activity. Our findings provide novel insights into the molecular mechanisms underlying DYRK1A’s function and highlight the importance of considering post-translational modifications in drug development targeting DYRK1A.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127066"},"PeriodicalIF":5.3,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143350771","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}

引用次数: 0

Protic ionic liquids as thermodynamic methane hydrates inhibitors

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-02-05 DOI: 10.1016/j.molliq.2025.127082

Débora Costa do Nascimento , Amadeu K. Sum , Antonio Marinho Barbosa Neto , Mariana Conceição da Costa

Hydrates are highly unwanted solids in the oil/gas industry. They can be formed by water and gas molecules present in oil/gas production when pressure and temperature conditions are favorable to their precipitation. This can lead to flow obstruction, which is why chemicals able to inhibit their formation are desirable. In the last 15 years there has been interest in finding Ionic Liquids (ILs) able to inhibit hydrate formation. However, Protic Ionic Liquids (PILs), an inexpensive class of ILs, have been neglected in the published literature on ILs as thermodynamic hydrates inhibitors (THIs). In this work four PILs were experimentally tested as THIs in a high-pressure cell using the isochoric method with stepwise temperature increase. The PILs 2-hydroxyethylammonium formate ([2-HEA][Of]), 2-hydroxyethylammonium acetate ([2-HEA][Ac]), bis(2-hydroxyethyl)ammonium formate ([BHEA][Of]), and bis(2-hydroxyethyl)ammonium acetate ([BHEA][Ac]) were tested at 10 wt% and 20 wt% in water within a pressure range of 5.06 MPa–11.70 MPa. The possibility of synergy with ethylene glycol (MEG) was also considered by testing solutions of [2-HEA][Of] + MEG and [2-HEA][Ac] + MEG at 10 wt% total THI content in water. From the thermodynamically consistent data obtained, it was possible to verify that these PILs are powerful THIs, with suppression temperatures comparable to or higher than MEG at the same mass content. Therefore, progress in finding alternative chemical hydrates inhibitors has been made with this study. In particular, [2-HEA][Ac] at 20 wt% was capable of dislocating the hydrate equilibrium curve by 6.8 K. Additionally, it was possible to verify that the effect of adding PIL to MEG in an aqueous media is purely additive as THI.

{"title":"Protic ionic liquids as thermodynamic methane hydrates inhibitors","authors":"Débora Costa do Nascimento , Amadeu K. Sum , Antonio Marinho Barbosa Neto , Mariana Conceição da Costa","doi":"10.1016/j.molliq.2025.127082","DOIUrl":"10.1016/j.molliq.2025.127082","url":null,"abstract":"<div><div>Hydrates are highly unwanted solids in the oil/gas industry. They can be formed by water and gas molecules present in oil/gas production when pressure and temperature conditions are favorable to their precipitation. This can lead to flow obstruction, which is why chemicals able to inhibit their formation are desirable. In the last 15 years there has been interest in finding Ionic Liquids (ILs) able to inhibit hydrate formation. However, Protic Ionic Liquids (PILs), an inexpensive class of ILs, have been neglected in the published literature on ILs as thermodynamic hydrates inhibitors (THIs). In this work four PILs were experimentally tested as THIs in a high-pressure cell using the isochoric method with stepwise temperature increase. The PILs 2-hydroxyethylammonium formate ([2-HEA][Of]), 2-hydroxyethylammonium acetate ([2-HEA][Ac]), bis(2-hydroxyethyl)ammonium formate ([BHEA][Of]), and bis(2-hydroxyethyl)ammonium acetate ([BHEA][Ac]) were tested at 10 wt% and 20 wt% in water within a pressure range of 5.06 MPa–11.70 MPa. The possibility of synergy with ethylene glycol (MEG) was also considered by testing solutions of [2-HEA][Of] + MEG and [2-HEA][Ac] + MEG at 10 wt% total THI content in water. From the thermodynamically consistent data obtained, it was possible to verify that these PILs are powerful THIs, with suppression temperatures comparable to or higher than MEG at the same mass content. Therefore, progress in finding alternative chemical hydrates inhibitors has been made with this study. In particular, [2-HEA][Ac] at 20 wt% was capable of dislocating the hydrate equilibrium curve by 6.8 K. Additionally, it was possible to verify that the effect of adding PIL to MEG in an aqueous media is purely additive as THI.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127082"},"PeriodicalIF":5.3,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143377306","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}

引用次数: 0

The effect of CaO/Al2O3 and SiO2 on the structure and properties of rare earth bearing-aluminosilicate system: A molecular dynamic study

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-02-05 DOI: 10.1016/j.molliq.2025.127037

Ziyu Lyu , Chao Gu , Ziyang Lyu , Yuhang Liu , Yanping Bao

Molecular dynamics simulations were conducted to analyze the effects of varying CaO/Al₂O₃ ratio and SiO₂ contents on the local network structure, bonding characteristics, fluid properties, and viscosity of a Ce₂O₃-bearing aluminosilicate slag system. The results showed that CaO/Al₂O₃ and SiO₂ have little influence the short-range order of slag systems. The polymerization degree of the system decreases with an increasing CaO/Al₂O₃ mass ratio and increases with growing SiO₂. The diffusion coefficient of Ce³⁺ lies between that of O^2– and Ca²⁺, and the diffusion of Ce in the slag is regulated by slag composition. Besides, an increase in CaO/Al₂O₃ enhances the total diffusion capability, while an increase in SiO₂ reduces it. There is an inverse relationship between the viscosity and the total diffusion coefficient. This demonstrates that the fluid characteristics of rare earth-bearing slags can be precisely controlled by modulating the composition of the system.

{"title":"The effect of CaO/Al2O3 and SiO2 on the structure and properties of rare earth bearing-aluminosilicate system: A molecular dynamic study","authors":"Ziyu Lyu , Chao Gu , Ziyang Lyu , Yuhang Liu , Yanping Bao","doi":"10.1016/j.molliq.2025.127037","DOIUrl":"10.1016/j.molliq.2025.127037","url":null,"abstract":"<div><div>Molecular dynamics simulations were conducted to analyze the effects of varying CaO/Al<sub>2</sub>O<sub>3</sub> ratio and SiO<sub>2</sub> contents on the local network structure, bonding characteristics, fluid properties, and viscosity of a Ce<sub>2</sub>O<sub>3</sub>-bearing aluminosilicate slag system. The results showed that CaO/Al<sub>2</sub>O<sub>3</sub> and SiO<sub>2</sub> have little influence the short-range order of slag systems. The polymerization degree of the system decreases with an increasing CaO/Al<sub>2</sub>O<sub>3</sub> mass ratio and increases with growing SiO<sub>2</sub>. The diffusion coefficient of Ce<sup>3+</sup> lies between that of O<sup>2–</sup> and Ca<sup>2+</sup>, and the diffusion of Ce in the slag is regulated by slag composition. Besides, an increase in CaO/Al<sub>2</sub>O<sub>3</sub> enhances the total diffusion capability, while an increase in SiO<sub>2</sub> reduces it. There is an inverse relationship between the viscosity and the total diffusion coefficient. This demonstrates that the fluid characteristics of rare earth-bearing slags can be precisely controlled by modulating the composition of the system.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127037"},"PeriodicalIF":5.3,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143372449","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}

引用次数: 0

Synthesis, characterization, cytotoxic investigation of curcumin-based 4-phenylchromene derivatives and study of DNA interaction using experimental and computational methods

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-02-05 DOI: 10.1016/j.molliq.2025.127063

Fereshteh Jalilian , Sajad Moradi , Leila Hosseinzadeh , Armin Zarei , Pouya Raeisi , Mohsen Shahlaei , Komail Sadrjavadi , Hadi Adibi

Curcumin exhibits a distinctive anti-proliferative effect on various malignant tumors. However, its limitations, such as low bioavailability and poor aqueous solubility, have led to the development of different curcumin analogs. In this study, thirteen curcumin-based 4-phenylchromene compounds were synthesized as ligands through nucleophilic additions involving curcumin, 3-dimethylaminophenol, and various aryl aldehydes. The structures of these synthesized compounds were verified using FT-IR, ¹H NMR, ¹³C NMR, and MASS spectral data. Their cytotoxic effects were assessed using the MTT assay on A2780 (ovarian cancer) and Hela (cervical cancer) cell lines. Additionally, FT-IR, fluorescence, UV–vis spectroscopy, and molecular modeling studies were conducted to investigate the interaction between selected ligands and calf-thymus DNA. Among the compounds, L3 emerged as the most toxic ligand, with an IC₅₀ ranging from 4 to 4.5 µg/mL, and was found to bind to CT-DNA in a groove-binding mode with a binding constant of 3.98 × 10³ M⁻¹.

{"title":"Synthesis, characterization, cytotoxic investigation of curcumin-based 4-phenylchromene derivatives and study of DNA interaction using experimental and computational methods","authors":"Fereshteh Jalilian , Sajad Moradi , Leila Hosseinzadeh , Armin Zarei , Pouya Raeisi , Mohsen Shahlaei , Komail Sadrjavadi , Hadi Adibi","doi":"10.1016/j.molliq.2025.127063","DOIUrl":"10.1016/j.molliq.2025.127063","url":null,"abstract":"<div><div>Curcumin exhibits a distinctive anti-proliferative effect on various malignant tumors. However, its limitations, such as low bioavailability and poor aqueous solubility, have led to the development of different curcumin analogs. In this study, thirteen curcumin-based 4-phenylchromene compounds were synthesized as ligands through nucleophilic additions involving curcumin, 3-dimethylaminophenol, and various aryl aldehydes. The structures of these synthesized compounds were verified using FT-IR, <sup>1</sup>H NMR, <sup>13</sup>C NMR, and MASS spectral data. Their cytotoxic effects were assessed using the MTT assay on A2780 (ovarian cancer) and Hela (cervical cancer) cell lines. Additionally, FT-IR, fluorescence, UV–vis spectroscopy, and molecular modeling studies were conducted to investigate the interaction between selected ligands and calf-thymus DNA. Among the compounds, L3 emerged as the most toxic ligand, with an IC<sub>50</sub> ranging from 4 to 4.5 µg/mL, and was found to bind to CT-DNA in a groove-binding mode with a binding constant of 3.98 × 10<sup>3</sup> M<sup>−1</sup>.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127063"},"PeriodicalIF":5.3,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143379278","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}

引用次数: 0

Molecular simulation-assisted extraction of biomolecules using organic solvents, ionic liquids, and deep eutectic solvents: A review

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-02-05 DOI: 10.1016/j.molliq.2025.127089

Huiling Huang, Wanting Cheng, Fuzhen Liu, Haibin Lai, Chen Zhang, Chao Huang, Jing Gao

Extraction biomolecules using organic solvents, ionic liquids (ILs), and deep eutectic solvents (DESs) have been of significant interest due to their unique properties and potential for enhancing extraction efficiency. However, the solvent selection before extraction is the most basic and time-consuming process. On the other hand, comprehending the extraction mechanism at the molecular level is crucial for the design and application of extraction systems. Molecular simulation-assisted extraction has emerged as a cutting-edge technique. Herein, we present the recent progress of the molecular simulation-assisted extraction of biomolecules using different solvents, comprehensively detailing the analysis of the properties of target biomolecules, the physicochemical properties of solvents, and the interaction between biomolecules and solvents. First, Hirshfeld surface analysis, molecular electrostatic potential surface and molecular polarity index could be used to predict the polarity and action site of biomolecules. Then, the molecular simulation could provide data on the thermodynamic and kinetic properties of various solvents, including dissolving capacity, distribution coefficient, selectivity, viscosity, and surface tension. Moreover, quantum chemistry and molecular dynamics used to analyze the interaction between biomolecules and solvents were discussed. Finally, the challenges and future prospects of molecular simulation-assisted extraction of biomolecules are provided.

{"title":"Molecular simulation-assisted extraction of biomolecules using organic solvents, ionic liquids, and deep eutectic solvents: A review","authors":"Huiling Huang, Wanting Cheng, Fuzhen Liu, Haibin Lai, Chen Zhang, Chao Huang, Jing Gao","doi":"10.1016/j.molliq.2025.127089","DOIUrl":"10.1016/j.molliq.2025.127089","url":null,"abstract":"<div><div>Extraction biomolecules using organic solvents, ionic liquids (ILs), and deep eutectic solvents (DESs) have been of significant interest due to their unique properties and potential for enhancing extraction efficiency. However, the solvent selection before extraction is the most basic and time-consuming process. On the other hand, comprehending the extraction mechanism at the molecular level is crucial for the design and application of extraction systems. Molecular simulation-assisted extraction has emerged as a cutting-edge technique. Herein, we present the recent progress of the molecular simulation-assisted extraction of biomolecules using different solvents, comprehensively detailing the analysis of the properties of target biomolecules, the physicochemical properties of solvents, and the interaction between biomolecules and solvents. First, Hirshfeld surface analysis, molecular electrostatic potential surface and molecular polarity index could be used to predict the polarity and action site of biomolecules. Then, the molecular simulation could provide data on the thermodynamic and kinetic properties of various solvents, including dissolving capacity, distribution coefficient, selectivity, viscosity, and surface tension. Moreover, quantum chemistry and molecular dynamics used to analyze the interaction between biomolecules and solvents were discussed. Finally, the challenges and future prospects of molecular simulation-assisted extraction of biomolecules are provided.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"424 ","pages":"Article 127089"},"PeriodicalIF":5.3,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143348969","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}

引用次数: 0

Modified release and permeation of umifenovir with SBE-β-cyclodextrin and polymer: Impact of biorelevant gastrointestinal fluids

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-02-05 DOI: 10.1016/j.molliq.2025.127036

Tatyana V. Volkova, Olga R. Simonova, German L. Perlovich

In this study, solubility, dissolution and permeation processes of poor soluble antiviral anti-SARS-CoV-2 umifenovir (UMF) were improved with sulfobutylether-β-cyclodextrin (SBE-β-CD) solutions and solid dispersion (SD). The low pH dependent equilibrium solubility of UMF at 37 °C was estimated: pH 1.6 (1.91 mM), pH 5.0 (1.98∙10^-1 mM), pH 6.5 (2.43∙10^-2 mM). The maximal increase of 66.7-fold was detected with SBE-β-CD in buffer pH 6.5 solution. The amounts of 0.22 % (UMF pure) and 11.54 % (UMF/SBE-β-CD_SD) of a dose were dissolved within 7 h in buffer pH 6.5 medium, whereas in pH 1.6 the whole dose was released from UMF/SBE-β-CD_SD. Screening of biocompatible polymers to improve the UMF/SBE-β-CD_SD dissolution and permeation in pH 6.5 showed the best potential of PEG 1000 (10 %). The most efficient systems were studied in biorelevant media. Findings of the study demonstrated the importance of disclosing the UMF solubility, dissolution and permeation under physiologically relevant conditions in order to gain insights into their performance after oral administration.

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引用次数: 0

Understanding interfacial structure and preferential adsorption in mixed alkali-halide electrolytes at graphene oxide electrodes by constant potential molecular dynamics simulations

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-02-05 DOI: 10.1016/j.molliq.2025.127078

Jan Dočkal , Eliška Rezlerová , Milan Předota , Martin Lísal , Filip Moučka

Graphene oxide (GO) is a promising material that finds use in electrochemical applications. Therefore, understanding the microscopic behavior of electrolytes in contact with GO electrodes is important. In this work, we focus on a detailed description and explanation of the structure, adsorption behavior, and self-diffusion of aqueous solutions of single-salt and mixed-cation alkali metal chlorides in the vicinity of hydroxylated GO electrodes under normal thermodynamic conditions and varying interelectrode voltages. We performed molecular dynamics simulations of the solutions constrained between planar GO electrodes using the constant potential method. We analyzed several structural properties, including profiles of atomic density, charge density, characteristics of the network of non-covalent bonds, and in-plane and transverse self-diffusion, all as functions of the distance from the GO surface. We discuss and explain the behavior of all these properties in detail as a result of three driving forces: (i) the direct electrode-solution interactions, (ii) the tendency of the solutions to saturate the network of non-covalent bonds, and (iii) the tendency of the system to suppress local charge accumulation in any region larger than typical interparticle distances. The existence of hydroxyl groups here greatly enhances the direct electrode-solution interactions, causing qualitative differences in the structure, including a different arrangement of the adsorption layers of ions in comparison to the solutions at graphene electrodes.

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引用次数: 0

Thermal analysis of magnetized ZnO-blood nanofluid anticipating couple stresses in vertical microchannel using differential transform method

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-02-05 DOI: 10.1016/j.molliq.2025.127051

Pradeep Kumar , Guruprasad M.N. , Felicita Almeida

The widespread usage of nanoparticles in biomedicine, tissue engineering, and blood coagulation has made them indispensable in the field of blood flow. The stability and lack of toxicity of gold and zinc nanoparticles to humans have been established. The objective of this research is to derive a semi-analytical solution for the steady flow of couple-stress nanofluid within a vertical porous microchannel, using

ZnO

nanoparticles dispersed in blood. The study examines the impact of a linear radiative heat flux and magnetic field, with a focus on entropy generation. It also investigates the impact of buoyancy forces, an exponential heat source, and variations in the volume fraction and shape factor of the nanoparticles. Differential transform method is used to compute the semi-analytical solution for modelled equations while, the Runge-Kutta-Fehlberg method, combined with the shooting technique, yields the numerical solution. The results show a good level of accuracy on comparing the results by numerical method and Differential Transform Method. Outcome of the analysis shows that as radiation parameter rises, entropy production decreases near the channel walls and increases at the core of the microchannel. At the same time, the Bejan number shows the contrary behaviour, and the thermal profile decreases. Moreover, spherical-shaped nanoparticles exhibit the higher temperature and velocity, while lamina-shaped nanoparticles show the lowest values. This confirms that the shape of the nanoparticles plays a crucial role in determining the fluid’s temperature and flow behaviour.

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引用次数: 0