Journal of Molecular Liquids最新文献

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Enhancement of four-wave mixing in stimulated Raman scattering processes by hydrogen bonding in tetrahydrofuran 四氢呋喃中氢键增强受激拉曼散射过程中的四波混频
IF 5.3 2区 化学
Journal of Molecular Liquids Pub Date : 2025-07-19 DOI: 10.1016/j.molliq.2025.128185
Yifei Chen , Jiaqiang Wang , Wenhui Fang , Wei Zhang , Aijun Li , Suhan Wang , Zhiwei Men
{"title":"Enhancement of four-wave mixing in stimulated Raman scattering processes by hydrogen bonding in tetrahydrofuran","authors":"Yifei Chen ,&nbsp;Jiaqiang Wang ,&nbsp;Wenhui Fang ,&nbsp;Wei Zhang ,&nbsp;Aijun Li ,&nbsp;Suhan Wang ,&nbsp;Zhiwei Men","doi":"10.1016/j.molliq.2025.128185","DOIUrl":"10.1016/j.molliq.2025.128185","url":null,"abstract":"<div><div>Typically, the occurrence of four-wave mixing (FWM) relies on the corresponding nonlinear polarizability and phase-matching conditions. However, it has been proposed that hydrogen bonding (HB) can enhance the SRS signal of FWM in tetrahydrofuran (THF). In pure THF, only strong C<img>H SRS peaks at 2870 cm<sup>−1</sup> and 2946 cm<sup>−1</sup> are observed. In contrast, when THF is mixed with carbon tetrachloride (CTC), additional FWM peaks appear at 2713 cm<sup>−1</sup> and 3083 cm<sup>−1</sup>. When the volume ratio of the THF and CTC is 4:6 (molar ratio of 2:1), the enhancement of FWM in THF is the strongest, while the all-orders Stokes SRS of CTC is also enhanced. Combined with density-functional theory calculation, the HBs formed in the two organic molecules have a strong influence on the vibrational coupling between neighboring molecules. The formation of hydrogen bonds promotes the emergence of seed photons, while the addition of CTC and the generation of laser-induced plasma improve the phase-matching environment and adjust the nonlinear susceptibility, thereby enhancing the FWM signals.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128185"},"PeriodicalIF":5.3,"publicationDate":"2025-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144670829","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
Evaluation of aspect interaction between spermine and Bovine liver catalase (BLC): spectroscopic and simulation studies 精胺与牛肝过氧化氢酶(BLC)相互作用的评价:光谱和模拟研究
IF 5.3 2区 化学
Journal of Molecular Liquids Pub Date : 2025-07-18 DOI: 10.1016/j.molliq.2025.128086
Shadi Mansouri , Sadegh Farhadian , Behzad Shareghi , Elham Yadollahi , Samira Vaziri
{"title":"Evaluation of aspect interaction between spermine and Bovine liver catalase (BLC): spectroscopic and simulation studies","authors":"Shadi Mansouri ,&nbsp;Sadegh Farhadian ,&nbsp;Behzad Shareghi ,&nbsp;Elham Yadollahi ,&nbsp;Samira Vaziri","doi":"10.1016/j.molliq.2025.128086","DOIUrl":"10.1016/j.molliq.2025.128086","url":null,"abstract":"<div><div>Spermine is one of the polyamines in several living organisms such as plants, animals, some bacteria, and fungi. It contributes to cell differentiation, translation and transcription of DNA, and cell signaling. Furthermore, spermine prevents oxidative damage through interaction with oxidative metabolites and antioxidative enzymes. Thus, studying complex formation between this polyamine and antioxidative enzyme helps us understand the clear role of spermine against free radicals. Thus, catalase as the most important antioxidant enzyme against oxidative stress and hydroxyl radical was selected for our study. The conformational and functional changes of catalase were investigated with absorption and computational techniques. The absorption analysis indicated that spermine could decrease the absorption of BLC by complex formation with this enzyme and more information during conformational alterations was achieved from the fluorescence and FTIR analysis. The computational results (RMSD, Rg, and RMSF) revealed a structure with more flexibility for BLC after joining with spermine. On the other hand, the kinetic study indicated that these alterations in the BLC structure led to much activity for this enzyme.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128086"},"PeriodicalIF":5.3,"publicationDate":"2025-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144665674","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
Chitosan/clay adsorbent for dye removal: Statistical mechanics and thermodynamic insights 壳聚糖/粘土吸附剂去除染料:统计力学和热力学见解
IF 5.3 2区 化学
Journal of Molecular Liquids Pub Date : 2025-07-17 DOI: 10.1016/j.molliq.2025.128153
Ana Carolina Ferreira Piazzi Fuhr , Iris Nunes Raupp , Luis Felipe Oliveira Silva , Tito J. Crissien , Vivian Prá Philippi , Suliman Yousef Alomar , Glaydson Simões dos Reis , Guilherme Luiz Dotto
{"title":"Chitosan/clay adsorbent for dye removal: Statistical mechanics and thermodynamic insights","authors":"Ana Carolina Ferreira Piazzi Fuhr ,&nbsp;Iris Nunes Raupp ,&nbsp;Luis Felipe Oliveira Silva ,&nbsp;Tito J. Crissien ,&nbsp;Vivian Prá Philippi ,&nbsp;Suliman Yousef Alomar ,&nbsp;Glaydson Simões dos Reis ,&nbsp;Guilherme Luiz Dotto","doi":"10.1016/j.molliq.2025.128153","DOIUrl":"10.1016/j.molliq.2025.128153","url":null,"abstract":"<div><div>The efficient removal of dyes from aqueous effluents still lacks studies that explore the adsorption mechanisms involved, especially in systems with oppositely charged dyes. This study investigates the equilibrium adsorption behavior of Methylene Blue and Acid Red 27 dyes on a chitosan/clay composite from a statistical mechanics perspective, aiming to identify differences in the removal mechanisms. Five statistical mechanics models were evaluated to identify differences in the interaction mechanisms between the adsorbent and the dyes. The models consider different numbers of layers and adsorption energies. The monolayer model with a single energy best described the experimental data for both dyes. The maximum experimental adsorption capacities were 513.98 mg g<sup>−1</sup> for Methylene Blue (pH 10) and 349.29 mg g<sup>−1</sup> for Acid Red 27 (pH 2) at 298 K and 250 min. The number of molecules adsorbed per site was greater than 1, indicating multimolecular mechanisms. The process was favored at low temperatures and characterized as physical adsorption, with adsorption energies lower than 40 kJ mol<sup>−1</sup>, indicating that the mechanism occurs via electrostatic interaction and hydrogen bonds. Although they present similar removal mechanisms, the composite demonstrated a greater affinity for methylene blue, evidenced by its lower half-saturation concentration (4.79 mg L<sup>−1</sup>) and higher adsorption energy (28 kJ mol<sup>−1</sup>), compared to Acid red 27 (8.01 mg L<sup>−1</sup> and 22 kJ mol<sup>−1</sup>, respectively). The results show the selectivity of the composite for cationic dyes and demonstrate the usefulness of statistical mechanics as a robust tool for interpreting adsorption mechanisms in hybrid adsorbents.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128153"},"PeriodicalIF":5.3,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144663606","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
Naphthalimide and naphthalic anhydride fluorescent probes for water detection: Molecular structure and photophysics 用于水检测的萘酰亚胺和萘酸酐荧光探针:分子结构和光物理
IF 5.3 2区 化学
Journal of Molecular Liquids Pub Date : 2025-07-17 DOI: 10.1016/j.molliq.2025.128110
Radu Ionut Tigoianu , Corneliu Cojocaru , Mihaela Homocianu , Dragos Lucian Isac , Florentina Georgescu , Anton Airinei
{"title":"Naphthalimide and naphthalic anhydride fluorescent probes for water detection: Molecular structure and photophysics","authors":"Radu Ionut Tigoianu ,&nbsp;Corneliu Cojocaru ,&nbsp;Mihaela Homocianu ,&nbsp;Dragos Lucian Isac ,&nbsp;Florentina Georgescu ,&nbsp;Anton Airinei","doi":"10.1016/j.molliq.2025.128110","DOIUrl":"10.1016/j.molliq.2025.128110","url":null,"abstract":"<div><div>Herein, a comprehensive investigation combining photophysics and theoretical analysis of molecular structures of four naphthalimide and naphthalic anhydride derivatives has been reported. These compounds present a strong emission band in the green range, which depends on the solvent polarity. Upon the water addition, a pronounced decrease in the green emission intensity was observed accompanied by a red shift of the emission band as the water level increased. The sensitivity to water presence for samples under study in the range of 0–40 % water in DMF varied between 45 and 60 % relating to the decrease of the green emission intensity. Also, the limit of detection for water was estimated based on the emission intensity changes. The photophysical behavior was analyzed in different organic solvent/water mixtures. The optimized molecular geometries, electronic structures, polarizabilities, atomic charges, electrostatic potentials, and frontier molecular orbitals were explored using density functional theory (DFT). Theoretical UV–Vis spectra of naphthalimide and naphthalic anhydride compounds were computed using time-dependent density functional theory (TD-DFT). Computational results revealed that the vertical electronic transition from the ground state to the first excited state (S<sub>0</sub>➔S<sub>1</sub>) was of π-π* type <del>transition</del> assigned to the HOMO➔LUMO orbital configuration.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128110"},"PeriodicalIF":5.3,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144670834","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
Low melting mixtures from waste as leaching agents for black mass processing 从废物中提取的低熔点混合物,作为黑色物质加工的浸出剂
IF 5.3 2区 化学
Journal of Molecular Liquids Pub Date : 2025-07-17 DOI: 10.1016/j.molliq.2025.128161
Alberto Mannu , Maria Enrica Di Pietro , Chiara Carotti , Gabriele Magugliani , Eros Mossini , Elena Macerata , Sara Rozas , Santiago Aparicio , Andrea Mele
{"title":"Low melting mixtures from waste as leaching agents for black mass processing","authors":"Alberto Mannu ,&nbsp;Maria Enrica Di Pietro ,&nbsp;Chiara Carotti ,&nbsp;Gabriele Magugliani ,&nbsp;Eros Mossini ,&nbsp;Elena Macerata ,&nbsp;Sara Rozas ,&nbsp;Santiago Aparicio ,&nbsp;Andrea Mele","doi":"10.1016/j.molliq.2025.128161","DOIUrl":"10.1016/j.molliq.2025.128161","url":null,"abstract":"<div><div>The search for suitable solvometallurgy alternatives to classic hydrometallurgy for the extraction of critical elements such as Li, Co, Ni, and Mn mixed Black Mass (BM) obtained from spent Li-ion batteries is a target of primary importance. This approach, although effective at the laboratory scale, lacks sustainability when applied to the large volumes typical of industrial productions. Herein, a circular fabrication of two leaching agents is presented. Starting from waste cooking oils, which were recycled and subjected to chemical hydrolysis, glycerol and a mixture of long-chain Free Fatty Acids (FFAs) were obtained. The glycerol was mixed with water (1:3 M ratio) to obtain a leaching medium with low viscosity, while the FFAs were combined with menthol to produce a set of low melting mixtures. The determination of their eutectic composition was achieved by DFT calculations and <sup>1</sup>H NMR spectroscopy. Both systems were tested as leaching agents for processing a mixed BM showing promising lithium removal rates and selectivity.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128161"},"PeriodicalIF":5.3,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144665680","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 role of hydrogen bond formation in the extracting efficiency of NADES formulations 氢键形成对NADES配方萃取效率的影响
IF 5.3 2区 化学
Journal of Molecular Liquids Pub Date : 2025-07-16 DOI: 10.1016/j.molliq.2025.128147
Dries Bleus , Renaud B. Jolivet , Wouter Marchal , Dries Vandamme , Katarzyna Dziubinska-Kuehn
{"title":"The role of hydrogen bond formation in the extracting efficiency of NADES formulations","authors":"Dries Bleus ,&nbsp;Renaud B. Jolivet ,&nbsp;Wouter Marchal ,&nbsp;Dries Vandamme ,&nbsp;Katarzyna Dziubinska-Kuehn","doi":"10.1016/j.molliq.2025.128147","DOIUrl":"10.1016/j.molliq.2025.128147","url":null,"abstract":"<div><div>The simplicity and versatility of natural deep eutectic solvents (NADES), together with a wide range of potential applications, make them great candidates to fight the lack of sustainability and circularity in large-scale industrial chemistry. Among the most prominent applications of NADES, extraction of phenolic compounds (PC) from natural sources remains one of the most attractive ones, due to the high commercial value of both, solvent and solute. In the present study, an in-depth analysis of the underlying mechanisms of extraction in NADES-PC systems is performed via quantification of the spin-spin interactions using 2D NMR experiments. The structure of the hydrogen bond donor, acceptor-to-donor molecular ratio, or number and distribution of the hydroxyl groups are determined as key components governing the solubility of PC in NADES. Moreover, our results reveal how studying the solvent hydrogen bond network formation between the NADES acceptor and donors can be easily translatable into understanding the solvation patterns and predicting the solubility efficiency of PC at low concentrations, below the level of direct detection.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128147"},"PeriodicalIF":5.3,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144670831","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
Creating novel green synthesized cationic polymeric surfactants for removing the petroleum films from water surface: Surface-active and biological assessments 制备新型绿色合成阳离子聚合物表面活性剂,用于去除水面石油膜:表面活性和生物评价
IF 5.3 2区 化学
Journal of Molecular Liquids Pub Date : 2025-07-16 DOI: 10.1016/j.molliq.2025.128164
Mohammed Zeariya , Fahad Almarshadi , Najm Eldinn Elhassan , Mohammed Humaida , Mariam Essa , Aisha Yousif , Sara El-Shennawy , Reda Abdel-Hameed , Laila M. Reda , Amal M. Metwally , Ahmed H. Tantawy , Hanaa A. ElKhawaga
{"title":"Creating novel green synthesized cationic polymeric surfactants for removing the petroleum films from water surface: Surface-active and biological assessments","authors":"Mohammed Zeariya ,&nbsp;Fahad Almarshadi ,&nbsp;Najm Eldinn Elhassan ,&nbsp;Mohammed Humaida ,&nbsp;Mariam Essa ,&nbsp;Aisha Yousif ,&nbsp;Sara El-Shennawy ,&nbsp;Reda Abdel-Hameed ,&nbsp;Laila M. Reda ,&nbsp;Amal M. Metwally ,&nbsp;Ahmed H. Tantawy ,&nbsp;Hanaa A. ElKhawaga","doi":"10.1016/j.molliq.2025.128164","DOIUrl":"10.1016/j.molliq.2025.128164","url":null,"abstract":"<div><div>The designation of new materials having multi applications and properties is the basic view of all researchers. Which a problem such as pollution of water surface from petroleum and diseases resulting from bacterial infection become very dangerous issues that have bad effect on environment. So, the series of cationic polymeric surfactants with desired applications as antimicrobial, petro-collecting and dispersing agents were developed. The series were derived from polymer with reactive phthalimide moiety undergoes exchange with derivatives of tertiary amines containing amino and hydroxyl groups. This is followed by quaternization the product of exchange reaction to afford the series of cationic amidated polymeric surfactants (CAPS) and cationic esterified polymeric surfactants (CEPS). The obtained materials were characterized by FT-IR and <sup>1</sup>H NMR. The foam properties, emulsion stability and critical micelles concentration were reported for the synthesized cationic surfactants. Additionally, the petroleum capacities of collecting/ dispersing diluted and undiluted forms of synthesized polymeric surfactants were investigated in water of varying salinity. The activity of the synthesized surfactants as antimicrobial agents was reported against different species of bacteria. Also, these compounds were tested against <em>Candida albicans</em> ATCC 10231 (fungi). The results showed that all synthesized cationic surfactants showed a high efficiency towards all the tested microbes except compounds of <strong>CEPS</strong> towards <em>Salmonella</em> sp. But <strong>CAPS</strong> recorded the highest efficiency with the highest inhibition zone diameter (40 mm) than <strong>CEPS.</strong> Also, the data obtained revealed that compounds <strong>CAPS</strong> showed great efficiency against drug-resistant <em>Staphylococcus aureus</em> strains.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128164"},"PeriodicalIF":5.3,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144663609","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
Mono-substituted corroles containing morpholinyl, piperidyl and pyrrolidinyl units: Photophysics, photobiology and biomolecular interaction studies 含有morpholinyl, pepperidyl和pyrolidinyl单位的单取代的corroroles:光物理,光生物学和生物分子相互作用的研究
IF 5.3 2区 化学
Journal of Molecular Liquids Pub Date : 2025-07-16 DOI: 10.1016/j.molliq.2025.128168
Morgana M. Oliveira , Carlos C. Diniz , Luiz Antônio S. Costa , Nicolle A.P. dos Santos , Sofia Nikolaou , Magali P. Moreira , Tiago E. de Oliveira , Bernardo A. Iglesias
{"title":"Mono-substituted corroles containing morpholinyl, piperidyl and pyrrolidinyl units: Photophysics, photobiology and biomolecular interaction studies","authors":"Morgana M. Oliveira ,&nbsp;Carlos C. Diniz ,&nbsp;Luiz Antônio S. Costa ,&nbsp;Nicolle A.P. dos Santos ,&nbsp;Sofia Nikolaou ,&nbsp;Magali P. Moreira ,&nbsp;Tiago E. de Oliveira ,&nbsp;Bernardo A. Iglesias","doi":"10.1016/j.molliq.2025.128168","DOIUrl":"10.1016/j.molliq.2025.128168","url":null,"abstract":"<div><div>A classical approach is reported to design <em>meso</em>-mono-substituted corroles with bioactive heterocycle units. The studied corroles were obtained by the classical Gryko methodology, with yields ranging from 18 to 33 %. Corroles were fully characterized by elemental analysis, high-resolution mass analysis, nuclear magnetic resonance and electrochemical analysis. Spectroscopic assays by ultraviolet-visible absorption, steady-state fluorescence and time-resolved fluorescence emission, with density functional theory (DFT) calculations are conducted. In this sense, the obtained corroles presented absorption spectra typical of tetrapyrrolic macrocycles and emission peaks centered in the red region, with low fluorescence quantum yields and short lifetimes (between 3.0 and 4.05 ns).</div><div>Photobiological parameters such as photostability and reactive oxygen species (ROS) generation were also assessed, showing good photostability of the derivatives and generation of singlet oxygen (<sup>1</sup>O<sub>2</sub>) and superoxide radicals (O<sub>2</sub><sup>•–</sup>) species. Finally, spectroscopic, viscometer studies and molecular docking calculations revealed the ability of each corrole derivative to interact with salmon-sperm DNA (SS-DNA) and human serum albumin (HSA) biomacromolecules, suggesting better interactions in the minor grooves of DNA and interaction in site III of albumin.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128168"},"PeriodicalIF":5.3,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144663604","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
Microwave-assisted, facile and green synthesis of aryl and heteroaryl sulfonyl fluorides in [BMIM][F] ionic liquid: Molecular docking and biological studies [BMIM][F]离子液体中芳基和杂芳基磺酰氟的微波辅助、便捷和绿色合成:分子对接和生物学研究
IF 5.3 2区 化学
Journal of Molecular Liquids Pub Date : 2025-07-16 DOI: 10.1016/j.molliq.2025.128137
Naveenkumar V. Hiremath , Athmanand Anchi , Sunita kurahatti , Rajesh G. Kalkhambkar , Manohar R. Rathod , Kishorkumar Sindogi , Nagarjuna Prakash Dalbanjan , S.K. Praveen Kumar
{"title":"Microwave-assisted, facile and green synthesis of aryl and heteroaryl sulfonyl fluorides in [BMIM][F] ionic liquid: Molecular docking and biological studies","authors":"Naveenkumar V. Hiremath ,&nbsp;Athmanand Anchi ,&nbsp;Sunita kurahatti ,&nbsp;Rajesh G. Kalkhambkar ,&nbsp;Manohar R. Rathod ,&nbsp;Kishorkumar Sindogi ,&nbsp;Nagarjuna Prakash Dalbanjan ,&nbsp;S.K. Praveen Kumar","doi":"10.1016/j.molliq.2025.128137","DOIUrl":"10.1016/j.molliq.2025.128137","url":null,"abstract":"<div><div>Encouraged by one of principles of green chemistry, A microwave assisted synthesis of variety of aryl/heteroaryl sulfonyl fluorides were demonstrated by utilizing catalytic amount of KF in [BMIM][F] ionic liquid medium at 100 °C. All the synthesized compounds were characterized by spectroscopic methods such as <sup>1</sup>H NMR, <sup>13</sup>C NMR, <sup>19</sup>F NMR, GC–MS and X-Ray data of compounds was also reported. The efficiency of the green solvent employed for synthesizing these molecules is determined by its recycle and reuse for a maximum of 5 cycles. From the Density Functional Test, 3D plots of molecular Electrostatic Potential were used to identify nucleophilic and electrophilic sites. Additionally, Global Chemical Reactivity Descriptor parameters like chemical hardness, softness, chemical potential, electronegativity, and electrophilicity index were also estimated. The antibacterial study of the newly synthesized compounds revealed that compounds <strong>13</strong> and <strong>12</strong> were found to exhibit higher antimicrobial activities as compare to reference therapeutics having both bactericidal and fungicidal properties. The antioxidant activity of compounds was done by using the DPPH radical scavenging assay with ascorbic acid as a control. Amoung the tested compounds, Compound <strong>12</strong> was most active, while compounds <strong>09, 11</strong>, and <strong>13</strong> had comparatively weaker activities. Structure–activity relationship indicates that chromenesulfonamide fragment of compound <strong>12</strong> was responsible in improved radical stabilization. Molecular docking simulations with bacterial mevalonate diphosphate decarboxylase and fungal sterol 14-alpha demethylase showed that Compounds <strong>12</strong> and <strong>13</strong> exhibited the highest binding affinities towards the former, while compound <strong>13</strong> demonstrated superior binding to the latter, exceeding fluconazole. These interactions suggest strong enzyme inhibition potential. Overall, compound <strong>13</strong> emerges as a promising dual-target antimicrobial candidate. The molecular interaction profile highlighted key interactions with critical active site residues in both the targets, emphasizing their promising potential as broad-spectrum antimicrobial inhibitors.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128137"},"PeriodicalIF":5.3,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144665679","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
Encapsulation of 3-acetylcoumarin with acyclic cucurbit[n]urils: characterization/improved water solubility and thermal stability/retain biological activity 3-乙酰香豆素与无环葫芦[n]urils包封:表征/改善水溶性和热稳定性/保持生物活性
IF 5.3 2区 化学
Journal of Molecular Liquids Pub Date : 2025-07-16 DOI: 10.1016/j.molliq.2025.128125
Yamin Li , Zequn Chu , Bingxin Xie , Ge Gao , Dingying Yu , Bo Yang
{"title":"Encapsulation of 3-acetylcoumarin with acyclic cucurbit[n]urils: characterization/improved water solubility and thermal stability/retain biological activity","authors":"Yamin Li ,&nbsp;Zequn Chu ,&nbsp;Bingxin Xie ,&nbsp;Ge Gao ,&nbsp;Dingying Yu ,&nbsp;Bo Yang","doi":"10.1016/j.molliq.2025.128125","DOIUrl":"10.1016/j.molliq.2025.128125","url":null,"abstract":"<div><div>3-Acetylcoumarin (3-Ace), as a derivative of coumarin, retains the antibacterial, antioxidant, anticancer properties, and fluorescence imaging characteristics of coumarin very well. However, its low water solubility limits its applications. In this study, 3-Ace was encapsulated using two newly synthesized acyclic cucurbit[<em>n</em>]urils (ACBs), M1 and M2, to enhance its solubility and retain its biological efficacy. The successful formation of the inclusion complexes was confirmed through various techniques, including <sup>1</sup>H NMR, 2D-ROESY NMR, fluorescence titration, <sup>1</sup>H NMR titration, FT-IR, XRD, SEM, and molecular docking. The ABTS antioxidant experiment, MTT anticancer experiment, and confocal cell imaging experiment confirmed that the inclusion complex can effectively retain the biological activity of 3-Ace, preventing it from being affected, which provids promising prospects for its use in pharmaceuticals and other biomedical applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"435 ","pages":"Article 128125"},"PeriodicalIF":5.3,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144653151","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
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