Journal of Molecular Liquids最新文献

{"title":"Measurement and correlation of solubility data for disulfiram in pure and binary solvents systems from 273.15 K to 318.15 K","authors":"Huijin Xu ,&nbsp;Lingling Bai ,&nbsp;Jiyuan Yang ,&nbsp;Wenge Yang ,&nbsp;Yonghong Hu","doi":"10.1016/j.molliq.2024.126513","DOIUrl":"10.1016/j.molliq.2024.126513","url":null,"abstract":"<div><div>The solubility of Disulfiram (DSF) was investigated in ten pure solvents and three binary solvent systems over a temperature range of 273.15 to 318.15 K using a static equilibrium technique. DSC and XRD were used to detect the melting point and stability of DSF in this study. The experimental results revealed a clear trend: DSF shows increased solubility with higher temperatures. Of all the solvents tested, dichloromethane exhibited the greatest solubility for DSF. The solubility of DSF in pure solvents can be arranged in the following sequence: dichloromethane &gt; tetrahydrofuran &gt; acetonitrile &gt; ethyl acetate &gt; n-Butanol &gt; n-propanol &gt; isobutanol &gt; ethanol &gt; methanol &gt; isopropanol. Moreover, at constant temperature, the solubility of DSF increases as the proportion of the positive solvent in the mixed solvent system rises. Specifically, in the mixed solvent system, acetonitrile + isopropanol, DSF has the highest solubility when the mole fraction of the positive solvent approaches 0.8. Further investigation reveals that solvent polarity has a substantial influence on the dissolution process of DSF. Additionally, connections between solute and solvent molecules, and among solvent molecules were examined using the KAT–LSER model. Six thermodynamic models (Modified Apelblat model, Yaws model, λh model, CNIBS/R–K model, Jouyban–Acree model, and SUN model) were employed to fit the experimental data of DSF. The relative average deviation (RAD) and root-mean-square deviation (RMSD) were computed to evaluate the correlation of the results. The Yaws model and the CNIBS/R-K model demonstrate the most optimal fitting effect. This study provides fundamental data for the extraction, separation, refinement, crystallization, and prescription design of DSF. It offers significant guidance for the further expansion of industrial production, process improvement, and practical application.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"416 ","pages":"Article 126513"},"PeriodicalIF":5.3,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653029","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}

{"title":"Self-regulating profile control strategy for CO2 flooding by the phase-transition acid","authors":"Xingyu Lin ,&nbsp;Ruoxin Zhang ,&nbsp;Yingjiang Chen ,&nbsp;Xiaoxia Zheng ,&nbsp;Yang Wu ,&nbsp;Li Wang ,&nbsp;Hongsheng Lu","doi":"10.1016/j.molliq.2024.126493","DOIUrl":"10.1016/j.molliq.2024.126493","url":null,"abstract":"<div><div>To solve the problem of low sweep efficiency caused by gas channeling in CO₂ flooding, the CO₂ stimulated response liquid–solid transition system (TA-D230) was designed by the tetradecanedioic acid (TA) and poly(propylene glycol) bis(2-aminopropylether) (D230). TA, which has high melting point and is insoluble in water, achieves the transition from solid phase to liquid phase by the self-assembly method with D230. After CO₂ injection, the TA was precipitated from TA-D230 solution as the solid. The transformation mechanism from TA-D230 to TA was confirmed by ¹H NMR and FTIR due to the reduction of COO⁻ group to COOH group. The TA exhibited a high melting point of 128 °C by the DSC, which can be applied in high temperature reservoirs. In addition, by recording the changes in conductivity and pH during the injection of CO₂, 0.1 mol/L TA-D230 achieved rapid precipitation within 5 min and in a 5000 ppm NaCl solution. The core flooding experiment further assessed that TA-D230 has excellent ability to enhance oil recovery with a value of 15.3 %. This method provides a new perspective and solution for profile control in oil and gas development.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"416 ","pages":"Article 126493"},"PeriodicalIF":5.3,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142652972","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}

{"title":"A comprehensive review on key mechanisms and parameters affecting foam stability","authors":"Raziyeh Dehghani,&nbsp;Ali Esfandyari Bayat,&nbsp;Mohammad Taghizadeh Sarvestani,&nbsp;Mohammad Behnood","doi":"10.1016/j.molliq.2024.126477","DOIUrl":"10.1016/j.molliq.2024.126477","url":null,"abstract":"<div><div>Foam finds applications in various industries such as wastewater treatment, enhanced oil recovery, and the manufacturing of food, medicine, and cosmetics, as well as in firefighting. Therefore, having a thorough comprehension of foam and the challenges it presents is crucial. This comprehensive review article offers a detailed analysis of the processes involved in foam generation, stability, and rupture, emphasizing the influence of physical and chemical parameters. With their intricate structure and unique characteristics, foams play a crucial role in a wide range of industrial sectors including oil and gas, food production, healthcare, and pharmaceuticals. The stability of foams is influenced by various factors such as the type of gas, solution composition (including surfactants, pH, polymers, and nanoparticles), and operational conditions (e.g., temperature and injection pressure). Each of these factors can impact foam stability by modifying the physical and chemical properties of the liquid and gas phases. The review thoroughly examines the role of surfactants in reducing surface tension, the use of nanoparticles to enhance foam structure, and the function of polymers as thickeners and stabilizers. These materials improve foam stability by regulating the behavior of the liquid phase, reducing drainage rates, and preventing bubble coalescence. Furthermore, this review critically evaluates the impact of operational variables like temperature and injection pressure on foam stability. Higher temperatures can lead to increased liquid drainage and bubble coalescence, but these negative effects can be mitigated by using suitable compounds such as thermally resistant surfactants and nanoparticles, along with increased injection gas pressure. In addition, the salt content and pH of the solution significantly influence foam stability by altering the electrostatic properties of the liquid phase. The conclusions drawn from this review highlight the effectiveness of optimizing the combination of materials and process conditions to enhance foam stability. This study lays a solid groundwork for future research aimed at improving and developing highly stable foams and can serve as a valuable reference for engineers and researchers seeking to optimize foam-related processes.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"416 ","pages":"Article 126477"},"PeriodicalIF":5.3,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655221","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}

{"title":"Solvent optimization for caffeine and tannic acid extraction from Guarana seed: Insights from molecular dynamics simulations","authors":"Abhinav Tidke ,&nbsp;Rontu Das ,&nbsp;Uday S. Annapure ,&nbsp;Debashis Kundu","doi":"10.1016/j.molliq.2024.126462","DOIUrl":"10.1016/j.molliq.2024.126462","url":null,"abstract":"<div><div>Guarana seeds are a rich source of bioactive compounds, particularly caffeine and tannic acid, which have significant applications in the food and pharmaceutical industries. To extract these valuable compounds from the guarana seeds, solvent extraction methods are used. Molecular dynamics (MD) simulations are employed to investigate the interaction of Guarana seed extract with three different solvents namely ethanol, ethyl acetate and Choline chloride-glycerol as deep eutectic solvent (DES) varying the molar ratio. The bonded and non-bonded interactions are computed to perform the MD simulations. The optimized potentials for liquid simulations force field are used to compute these interactions. The study examines the Radial Distribution Function (RDF) and hydrogen bonds to elucidate structural arrangement and intermolecular interactions respectively. RDF reveals that the interaction of caffeine with ethanol is strongest hence it is the best suitable solvent for its extraction. Mean Square Displacement analysis offers insights into transport properties, particularly diffusion of molecules in solvents. Primarily subdiffusive nature for the mobility of functional moieties of Guarana seed components are observed in solvents. The comparison of diffusive regimes further reveals the preferential extraction of caffeine and tannic acid over the minor compounds using ethanol. The selective separation leads their essential applications in the food industry.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"416 ","pages":"Article 126462"},"PeriodicalIF":5.3,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142652706","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}

{"title":"Effect of CsPbBr3 perovskite quantum dots on molecular alignment, dielectric and memory effect of a cyanobiphenyl based liquid crystal","authors":"Harikesh Meena ,&nbsp;Depanshu Varshney ,&nbsp;Santanu Mal ,&nbsp;Jai Prakash ,&nbsp;Riccardo Castagna ,&nbsp;Gautam Singh","doi":"10.1016/j.molliq.2024.126480","DOIUrl":"10.1016/j.molliq.2024.126480","url":null,"abstract":"<div><div>We demonstrate here the impact of doping of CsPbBr₃ perovskite quantum dots (CsPbBr₃ PQDs, diameter ∼ 7–9 nm) on the molecular alignment, dielectric and memory effect of nematic (N) and smectic A (SmA) phases of a thermotropic liquid crystal material, namely 4-octyl-4′-cyanobiphenyl (8CB) using polarising optical microscope and dielectric spectroscopy. There is no significant change in the alignment of N and SmA phases of 8CB by the doping of CsPbBr₃ PQDs, except the color change attributed to the tuned birefringence of 8CB by PQDs. The slight aggregation of PQDs is observed in both LC phases of 1.0 wt% CsPbBr₃ PQDs-8CB composite and which could be due to the higher dopant concentration in 8CB matrix. The dielectric parameters (permittivity, loss and anisotropy) of N and SmA phases of 8CB are found to be strongly dependent on the dopant concentration. The dielectric anisotropy (Δε′) of 8CB is observed to decrease with increase in the dopant concentration except 0.5 wt% composite. The temperature dependent Δε′ further confirms that there is no significant change in the clearing temperature of composites as compared to pure 8CB. The short axis molecular relaxation observed in both N and SmA phases of pure 8CB and its composites on the application of 40 V bias. The slight spectral shift of this relaxation towards lower frequency side and decrease in the amplitude of ɛ″ in both SmA and N phases of 1.0 wt% composite as compared to the pure 8CB and composites with concentration lower than 1.0 wt%. The partial memory effect is observed in SmA phase of pure 8CB through voltage-dependent dielectric permittivity and cross-polarised optical textures. The observed memory effect in SmA phase is found to improve with increase in the concentration of PQDs. Most importantly, the complete memory effect is observed in SmA phase of 1.0 wt% CsPbBr₃ PQDs-8CB composite. This could be attributed to the holding of smectic layers reorientation achieved at 40 V bias for longer duration after the removal of 40 V bias voltage. A point to be noted here is that no memory effect is observed in the N phase of pure 8CB and its composites with CsPbBr₃ PQDs. Our results on CsPbBr₃ PQDs-8CB composites are clearly indicative towards their potential applications in next generation tunable electro-optical and long-lasting soft memory devices. Moreover, results on these composites would also serve as the testbeds for theoretical and computational studies to explore the mechanism responsible for tunable optical, dielectric and electro-optical properties of 8CB by the dopant CsPbBr₃ PQDs.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"416 ","pages":"Article 126480"},"PeriodicalIF":5.3,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142652971","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}

{"title":"Phase transition studies of a fluorinated antiferroelectric liquid crystal probed by temperature dependent Raman spectroscopy","authors":"Rimpee Kumari Sah ,&nbsp;Przemyslaw Kula ,&nbsp;Ayon Bhattacharjee","doi":"10.1016/j.molliq.2024.126490","DOIUrl":"10.1016/j.molliq.2024.126490","url":null,"abstract":"<div><div>Fluorinated liquid crystals (LCs) have emerged as a valuable option for display technologies, rapid switching applications, and photonic devices. Addition of fluorine atoms in the LCs change the electronic distribution within the molecule, introducing required LC properties for various display techniques. In this study, the structural properties of an antiferroelectric LC, (S)-octan-2-yl 2,3-difluoro-4′'-((6-((2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)oxy) hexyl) oxy)-[1,1′,4′,1′'-terphenyl]-4-carboxylate is investigated using Raman spectroscopy. This LC exhibits a unique orthoconic antiferroelectric arrangement along with chiral smectic C (SmC*) and smectic A (SmA*) phases. Raman spectra were recorded over a temperature range of 20 °C to 130 °C, covering the spectral region of 500–3500 cm⁻¹. Additionally, theoretical Raman spectra at room temperature is simulated using density functional theory (DFT) with the B3LYP functional and 6-31G (d, p) basis set, showing good agreement with experimental results. Through meticulous fitting of the spectral features using Lorentzian profiles, precise values for peak positions, linewidths, and integrated intensities of selected Raman bands are obtained. Changes in Raman spectral parameters at the crystalline-SmC_A*, SmC_A*-SmC*, SmC*-SmA*, and SmA*-isotropic phase transitions are analyzed in terms of molecular alignment and intra/intermolecular interactions. The Raman spectral results provide a detailed understanding of the molecular and structural behaviour of the liquid crystal as it undergoes various phase transitions with increasing temperature.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"416 ","pages":"Article 126490"},"PeriodicalIF":5.3,"publicationDate":"2024-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142652597","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}

{"title":"Elucidating the interactions of advanced glycation end products with RAGE, employing molecular docking and MD simulation approaches: Implications of potent therapeutic for diabetes and its related complications","authors":"Chandni Hayat ,&nbsp;Muhammad Yaseen ,&nbsp;Sajjad Ahmad ,&nbsp;Khadija Khalid ,&nbsp;Mubarak A. Alamri ,&nbsp;Asaad Khalid ,&nbsp;Syed Qasim Shah ,&nbsp;Ovinuchi Ejiohuo ,&nbsp;Abdul Wadood ,&nbsp;Abdulkadir Yusif Maigoro ,&nbsp;Hyung Wook Kwon","doi":"10.1016/j.molliq.2024.126467","DOIUrl":"10.1016/j.molliq.2024.126467","url":null,"abstract":"<div><div>Diabetes mellitus is a global health challenge, ranking third among the mortality rates globally. Diabetic-mediated Advanced glycation end products (AGEs) associated with Receptor for Advanced Glycation End-products (RAGE) contribute to chronic diabetes and its complications, inflammatory, cancer, and neurodegenerative disorders. The information behind the binding mechanisms between AGEs-RAGE complexes remains elusive. In the current study, we used advanced computational approaches to reveal the intramolecular interactions of AGEs-RAGE which leads to multiple diseases. We have characterized AGEs-RAGE interactions by protein–ligand docking and molecular dynamic (MD) simulations were further conducted to evaluate the AGEs-RAGE complex stability. Subsequently, several residues emerged as pivotal in AGEs-RAGE complex formation. Further, MD simulation provides valuable insights into structural movements, stability, and conformational dynamics of protein–ligand complexes. Our findings underscore new insights into molecular mechanisms of AGEs-RAGE complex formation in diabetes and its related complications and the ease of the drug discovery process.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"416 ","pages":"Article 126467"},"PeriodicalIF":5.3,"publicationDate":"2024-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142652973","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Preparation and performance evaluation of viscoelastic zwitterionic surfactant for cleaning fracturing fluids","authors":"Shengming Huang ,&nbsp;Guancheng Jiang ,&nbsp;Quande Wang ,&nbsp;Lixin Zhu ,&nbsp;Jun Yang ,&nbsp;Chunping Guo ,&nbsp;Tengfei Dong ,&nbsp;Yinbo He ,&nbsp;Lili Yang","doi":"10.1016/j.molliq.2024.126495","DOIUrl":"10.1016/j.molliq.2024.126495","url":null,"abstract":"<div><div>In response to the limitations of traditional guar gum fracturing fluids, characterized by inadequate proppant carrying capacity and substantial reservoir damage, we have synthesized a zwitterionic surfactant EAPHS using ethyl acid (EA), N,N-dimethyl-1,3-propanediamine (DMAPA), and 3-chloro-2-hydroxypropyl sulfonic acid sodium salt. Through the optimization of the NaSal counterion salt ratio, we developed a viscoelastic surfactant (VES) clean fracturing fluid system, with the optimal formulation identified as 4.0 % EAPHS + 3.0 % NaSal. The research results indicate that the critical micelle concentration (CMC) of the EAPHS surfactant is 8.3 × 10⁻⁴ mol/L, with the surface tension <span><math><msub><mi>γ</mi><mrow><mi>CMC</mi></mrow></msub></math></span> is 38.5 mN/m. The observation results from cryogenic transmission electron microscopy (Cryo-TEM) indicate the formation of worm-like micelles in the VES clean fracturing fluid system, facilitating viscosity enhancement and sand-carrying. The viscosity of the VES clean fracturing fluid system remains stable at 34 mPa·s after undergoing continuous shearing at 120 °C and 170 s⁻¹ for 60 min. Furthermore, this system exhibits favorable rheological properties and sand-carrying capabilities. The drag reduction efficiency of the VES clean fracturing fluid system exceeds 60 %, demonstrating excellent micelle-breaking performance. Moreover, the damage rate to the permeability of natural cores caused by the breaking fluid is only 7.34 %. This indicates the low-damage characteristics of the VES clean fracturing fluid system, effectively reducing secondary damage to reservoirs after fracturing. It provides valuable reference and guidance for the further application of VES clean fracturing fluid systems in oilfield operations.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"416 ","pages":"Article 126495"},"PeriodicalIF":5.3,"publicationDate":"2024-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655159","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}

{"title":"Advances in deep eutectic Solvent-Based synthesis of nanomaterials for environmental remediation","authors":"Priyanka A. Shah ,&nbsp;Vishwajit Chavda ,&nbsp;Darshna Hirpara ,&nbsp;Rushikesh Pokar ,&nbsp;Sanjeev Kumar ,&nbsp;Pranav S. Shrivastav","doi":"10.1016/j.molliq.2024.126482","DOIUrl":"10.1016/j.molliq.2024.126482","url":null,"abstract":"<div><div>The application of eco-friendly deep eutectic solvents (DES) in the functionalization and synthesis of adsorbent materials has gained significant research interest in recent times. These materials, employed for treating polluted water primarily through degradation or adsorption, are emerging as sustainable alternatives to traditional technologies. However, the information regarding the functionalization and synthesis of adsorbent materials using DES is dispersed throughout the literature. This review aims to consolidate and clarify the extensive information available on the synthesis and functionalization of DES-based adsorbents, their application in water treatment as nanomaterials, and the future prospects of such technologies. DES presents an ideal alternative to conventional solvents for modifying and functionalizing adsorbents due to their lower toxicity, cost-effectiveness, and environmental friendliness. Most DESs effectively introduce desired functionalities and enhance the surface area of adsorbents, thereby greatly enhancing the removal of pollutants. This review compiles recent literature on the synthesis and modification of graphene oxides, carbon nanotubes, metal oxides, and other materials for the degradation/adsorption of pharmaceuticals, herbicides, dyes, pesticides, heavy metal ions, and other water contaminants. Besides this, DES-based nanomaterials have potential future applications in nanotechnology, nanofluids, nanocatalysts, biosensors, environmental remediation, among others. The anticipated exponential growth in these areas underscores the urgent need for such a review.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"416 ","pages":"Article 126482"},"PeriodicalIF":5.3,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655150","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}

{"title":"Assessing [DMAP-DABCO]AcO as an effective dual basic ionic liquid for the synthesis of chromeno[2,3-d]pyrimidine derivatives and exploring their anti-cancer activity through computational analysis","authors":"Pravin Kharade ,&nbsp;Dipak Gaikwad ,&nbsp;Sanket Rathod ,&nbsp;Uttam Chougale ,&nbsp;Satish Kadam ,&nbsp;Kiran Patil ,&nbsp;Prafulla Choudhari ,&nbsp;Savita Desai","doi":"10.1016/j.molliq.2024.126484","DOIUrl":"10.1016/j.molliq.2024.126484","url":null,"abstract":"<div><div>Here, we report the synthesis of a new dual basic ionic liquid viz. 1-[3-(dimethylamino)propyl]-1,4-diazabicyclo[2.2.2]octan-1-ium acetate [DMAP-DABCO]AcO, and its use as a catalyst for the synthesis of chromeno[2,3-<em>d</em>]pyrimidine derivatives through multi-component reaction approach involving salicylaldehyde derivatives, secondary amines and malononitrile. The ionic liquid and the chromeno[2,3-<em>d</em>]pyrimidine derivatives were characterized using FT-IR, ¹H and ¹³C NMR, and Mass spectrometry techniques. The synthesized derivatives were evaluated for their <em>in vitro</em> anti-cancer activity against the MCF7 cell line. The compound <strong>4a</strong> showed the highest anti-cancer activity with an IC₅₀ value of <strong>65.25 µg/mL</strong> compared with the standard drug 5-FU. The anti-cancer activity of synthesized derivatives was additionally validated through computational studies, including molecular docking, density functional study (DFT), and absorption, distribution, metabolism, excretion, and (toxicity) ADME(T) analysis.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"416 ","pages":"Article 126484"},"PeriodicalIF":5.3,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655098","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}