Curcumin, a potential natural product with a wide range of biological and medicinal properties, limits its application from being used as a promising drug due to its meagre aqueous solubility and stability. The surfactant molecules being amphiphilic in nature, their interaction with curcumin improves the solubility and stability. In this study, curcumin was incorporated with micelles of two gemini surfactants, trimethylene-α,ω-bis(hexadecyldimethylammonium bromide) (G3) and octamethylene-α,ω-bis(hexadecyldimethylammonium bromide) (G8). The critical micelle concentration (cmc) was determined using conductometric and tensiometric studies. The cmc of G8 was found to be higher than the G3. The average hydrodynamic diameter of G3, G8, G3-Curcumin (G3-Cur) and G8-Curcumin (G8-Cur) systems determined using the dynamic light scattering experiment displayed that the incorporation of curcumin into the gemini systems decrease the size of the micelles. The solubility and stability studies revealed that G3 is capable of solubilizing curcumin more efficiently, while the stability of curcumin was substantial in the presence of G8. Fluorescence spectroscopic studies indicated encapsulation of curcumin in the hydrophobic core of G8, whereas, in the case of G3, curcumin is distributed at the micelle-water interface and the hydrophobic core. The DNA binding studies exhibited a superior binding of G8-Cur towards CT-DNA.
{"title":"Effect of spacer of cationic gemini surfactant on solubility and stability of curcumin","authors":"Jamsheera Anjudikkal , Alok Shukla , Ajmal Koya Pulikkal","doi":"10.1016/j.molliq.2025.127345","DOIUrl":"10.1016/j.molliq.2025.127345","url":null,"abstract":"<div><div>Curcumin, a potential natural product with a wide range of biological and medicinal properties, limits its application from being used as a promising drug due to its meagre aqueous solubility and stability. The surfactant molecules being amphiphilic in nature, their interaction with curcumin improves the solubility and stability. In this study, curcumin was incorporated with micelles of two gemini surfactants, trimethylene-α,ω-bis(hexadecyldimethylammonium bromide) (G3) and octamethylene-α,ω-bis(hexadecyldimethylammonium bromide) (G8). The critical micelle concentration (cmc) was determined using conductometric and tensiometric studies. The cmc of G8 was found to be higher than the G3. The average hydrodynamic diameter of G3, G8, G3-Curcumin (G3-Cur) and G8-Curcumin (G8-Cur) systems determined using the dynamic light scattering experiment displayed that the incorporation of curcumin into the gemini systems decrease the size of the micelles. The solubility and stability studies revealed that G3 is capable of solubilizing curcumin more efficiently, while the stability of curcumin was substantial in the presence of G8. Fluorescence spectroscopic studies indicated encapsulation of curcumin in the hydrophobic core of G8, whereas, in the case of G3, curcumin is distributed at the micelle-water interface and the hydrophobic core. The DNA binding studies exhibited a superior binding of G8-Cur towards CT-DNA.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127345"},"PeriodicalIF":5.3,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143591859","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 : 2025-03-08DOI: 10.1016/j.molliq.2025.127314
Tirth Raj Paneru , Bhawani Datt Joshi , Poonam Tandon , Laura Maria Teodorio Vidal , Alejandro Pedro Ayala
This work presented the conformer analysis of riparins (I-III) through a one-dimensional potential energy scan and investigated the most stable conformer. This study aims to provide molecular insight into the most stable structure of riparins (I-III) using density functional theory calculations at the B3LYP/6-311++G(d,p) level of theory. The calculated FT-IR, Raman, and UV–Vis absorption spectra showed agreement with the experimental results after comparison. In riparin I, the N–H and C=O groups’ experimental wavenumber red shifted in comparison to the computed value, suggesting that they participate in intermolecular hydrogen bonding for crystal packing. The C=O and O–H groups in riparin II establish an intramolecular hydrogen bond, whereas both O–H groups in riparin III contribute to intramolecular hydrogen bonding with the C=O and N–H groups, which results in alterations in wavenumbers. This conclusion was supported by quantum theory of atoms in molecule, reduced density gradient plot, and electrostatic potential surface analysis. For riparins I, II, and III, the frontier molecular orbital energy gap () was determined to be 4.925, 4.817, and 4.729 eV, respectively. This suggests that riparin I is more kinetically stable and riparin III is more reactive. ADMET analysis predicts the absorbance of riparin III in the gastrointestinal tract, while riparins I and II penetrate the blood–brain barrier. Molecular docking of riparins (I–III) with PDB: 1QR2 and 2QR2 reveals that riparin III has the highest binding affinity (−8.6 kcal/mol) with 1QR2, suggesting it a potent inhibitor of 1QR2.
{"title":"A comparative study for molecular insight on riparins (I–III) by quantum chemical, spectroscopic, and molecular docking methods","authors":"Tirth Raj Paneru , Bhawani Datt Joshi , Poonam Tandon , Laura Maria Teodorio Vidal , Alejandro Pedro Ayala","doi":"10.1016/j.molliq.2025.127314","DOIUrl":"10.1016/j.molliq.2025.127314","url":null,"abstract":"<div><div>This work presented the conformer analysis of riparins (I-III) through a one-dimensional potential energy scan and investigated the most stable conformer. This study aims to provide molecular insight into the most stable structure of riparins (I-III) using density functional theory calculations at the B3LYP/6-311++G(d,p) level of theory. The calculated FT-IR, Raman, and UV–Vis absorption spectra showed agreement with the experimental results after comparison. In riparin I, the N–H and C=O groups’ experimental wavenumber red shifted in comparison to the computed value, suggesting that they participate in intermolecular hydrogen bonding for crystal packing. The C=O and O–H groups in riparin II establish an intramolecular hydrogen bond, whereas both O–H groups in riparin III contribute to intramolecular hydrogen bonding with the C=O and N–H groups, which results in alterations in wavenumbers. This conclusion was supported by quantum theory of atoms in molecule, reduced density gradient plot, and electrostatic potential surface analysis. For riparins I, II, and III, the frontier molecular orbital energy gap (<span><math><msub><mrow><mi>Δ</mi><mi>E</mi></mrow><mrow><mi>L</mi><mo>-</mo><mi>H</mi></mrow></msub></math></span>) was determined to be 4.925, 4.817, and 4.729 eV, respectively. This suggests that riparin I is more kinetically stable and riparin III is more reactive. ADMET analysis predicts the absorbance of riparin III in the gastrointestinal tract, while riparins I and II penetrate the blood–brain barrier. Molecular docking of riparins (I–III) with PDB: 1QR2 and 2QR2 reveals that riparin III has the highest binding affinity (−8.6 kcal/mol) with 1QR2, suggesting it a potent inhibitor of 1QR2.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127314"},"PeriodicalIF":5.3,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143610114","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 : 2025-03-08DOI: 10.1016/j.molliq.2025.127309
Bruna Pastrello, Luiz Carlos da Silva-Filho, Valdecir Farias Ximenes
Micelles are clusters of surfactant molecules used in various scientific and technological applications. One crucial characteristic of micelles is their surface electric charge. This study describes the development of fluorescent aminoquinolines (AQs) that are sensitive to the surface charge of micelles. The AQs were synthesized using a one-pot synthetic procedure. When incorporated into micelles, the AQs showed a significant increase in fluorescence at 480 nm, which helped in determining the critical micelle concentration of anionic (sodium dodecyl sulfate, SDS), cationic (hexadecyltrimethylammonium bromide, CTAB), and neutral (Triton-X100) surfactants. More importantly, only negatively charged micelles produced an exclusively red-shifted fluorescence band centered at 596 nm. The interaction with SDS shifted the equilibrium towards the protonated form of AQ, leading to the red-shifted band. AQ incorporated in SDS was more sensitive to the electron donor quencher N,N-dimethylaniline (Ksv = 8.6 × 103 M−1) than the electron acceptor naphthalene-2-carbonitrile (Ksv = 0.58 × 103 M−1), revealing its unique electronic feature in negative micelles. The opposite effect was observed in CTAB and Triton X-100. By analyzing the fluorescence quenching caused by N,N-dimethylaniline, the aggregation number of SDS micelle was determined (Nagg = 61), which matched the existing literature. These experimental findings underscore the use of AQ as a fluorescent probe for differentiating the surface charge of micelles.
{"title":"Fluorescent aminoquinolines responsive to micelles’ surface charge","authors":"Bruna Pastrello, Luiz Carlos da Silva-Filho, Valdecir Farias Ximenes","doi":"10.1016/j.molliq.2025.127309","DOIUrl":"10.1016/j.molliq.2025.127309","url":null,"abstract":"<div><div>Micelles are clusters of surfactant molecules used in various scientific and technological applications. One crucial characteristic of micelles is their surface electric charge. This study describes the development of fluorescent aminoquinolines (AQs) that are sensitive to the surface charge of micelles. The AQs were synthesized using a one-pot synthetic procedure. When incorporated into micelles, the AQs showed a significant increase in fluorescence at 480 nm, which helped in determining the critical micelle concentration of anionic (sodium dodecyl sulfate, SDS), cationic (hexadecyltrimethylammonium bromide, CTAB), and neutral (Triton-X100) surfactants. More importantly, only negatively charged micelles produced an exclusively red-shifted fluorescence band centered at 596 nm. The interaction with SDS shifted the equilibrium towards the protonated form of AQ, leading to the red-shifted band. AQ incorporated in SDS was more sensitive to the electron donor quencher <em>N,N</em>-dimethylaniline (Ksv = 8.6 × 10<sup>3</sup> M<sup>−1</sup>) than the electron acceptor naphthalene-2-carbonitrile (Ksv = 0.58 × 10<sup>3</sup> M<sup>−1</sup>), revealing its unique electronic feature in negative micelles. The opposite effect was observed in CTAB and Triton X-100. By analyzing the fluorescence quenching caused by <em>N,N</em>-dimethylaniline, the aggregation number of SDS micelle was determined (Nagg = 61), which matched the existing literature. These experimental findings underscore the use of AQ as a fluorescent probe for differentiating the surface charge of micelles.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127309"},"PeriodicalIF":5.3,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143591855","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 : 2025-03-08DOI: 10.1016/j.molliq.2025.127326
Esmeralda Vences-Alvarez , Arturo Mendoza-Galván , J. Rene Rangel-Mendez , Gabriel Luna-Barcenas
This research focuses on the development of innovative adsorbent materials for the removal of arsenic (As) from contaminated waters, a critical challenge for public health worldwide. Given the growing concern about environmental impacts, there is a need to explore sustainable methods in the synthesis of these materials, replacing conventional organic solvents. In this context, deep eutectic solvents (DES) have emerged as a promising and green alternative, allowing the fabrication of metal oxides with highly specialized chemical structures and properties. In this study, the synthesis of bimetallic cerium and iron oxyhydroxides has been achieved using a choline chloride:urea DES medium, by a microwave-assisted methodology, allowing a green and more sustainable methodology, avoiding the use of toxic solvents and reducing reaction temperatures.. The resulting materials, Ce:Fe-DES, were physiochemically characterized by various techniques, and multiple parameters were evaluated. The Ce:Fe-DES adsorbent material has an As(V) adsorption capacity of 22.87 mg/g at an equilibrium concentration of 2.3 mg/l, and this decreases only 25 % in the presence of a mixture of anions with a concentration of 25 mg/l of each of the competing anions (, , , , and ). Moreover, Ce:Fe-DES has an acceptable arsenic adsorption capacity with the advantage that it was synthesized using a green methodology that does not generate toxic waste. Also, the Ce:Fe-DES As removal remains almost constant after the second adsorption cycle and has proven to be a promising As(V) adsorbent materials because factors such as solution pH and the concentration of coexisting anions have little interference in the As(V) adsorption process.
{"title":"Deep-eutectic-solvothermal synthesis of cerium-iron bimetallic oxides (Ce:Fe-DES) for the removal of arsenic from water","authors":"Esmeralda Vences-Alvarez , Arturo Mendoza-Galván , J. Rene Rangel-Mendez , Gabriel Luna-Barcenas","doi":"10.1016/j.molliq.2025.127326","DOIUrl":"10.1016/j.molliq.2025.127326","url":null,"abstract":"<div><div>This research focuses on the development of innovative adsorbent materials for the removal of arsenic (As) from contaminated waters, a critical challenge for public health worldwide. Given the growing concern about environmental impacts, there is a need to explore sustainable methods in the synthesis of these materials, replacing conventional organic solvents. In this context, deep eutectic solvents (DES) have emerged as a promising and green alternative, allowing the fabrication of metal oxides with highly specialized chemical structures and properties. In this study, the synthesis of bimetallic cerium and iron oxyhydroxides has been achieved using a choline chloride:urea DES medium, by a microwave-assisted methodology, allowing a green and more sustainable methodology, avoiding the use of toxic solvents and reducing reaction temperatures.. The resulting materials, Ce:Fe-DES, were physiochemically characterized by various techniques, and multiple parameters were evaluated. The Ce:Fe-DES adsorbent material has an As(V) adsorption capacity of 22.87 mg/g at an equilibrium concentration of 2.3 mg/l, and this decreases only 25 % in the presence of a mixture of anions with a concentration of 25 mg/l of each of the competing anions (<span><math><mrow><msup><mrow><mi>F</mi></mrow><mo>-</mo></msup></mrow></math></span>, <span><math><mrow><msup><mrow><mi>Cl</mi></mrow><mo>-</mo></msup></mrow></math></span>, <span><math><mrow><msubsup><mrow><mi>SO</mi></mrow><mrow><mn>4</mn></mrow><mrow><mn>2</mn><mo>-</mo></mrow></msubsup></mrow></math></span>, <span><math><mrow><msubsup><mrow><mi>NO</mi></mrow><mrow><mn>3</mn></mrow><mo>-</mo></msubsup></mrow></math></span>, <span><math><mrow><msubsup><mrow><mi>PO</mi></mrow><mrow><mn>4</mn></mrow><mrow><mn>3</mn><mo>-</mo></mrow></msubsup></mrow></math></span> and <span><math><mrow><msubsup><mrow><mi>CO</mi></mrow><mrow><mn>3</mn></mrow><mrow><mn>2</mn><mo>-</mo></mrow></msubsup></mrow></math></span>). Moreover, Ce:Fe-DES has an acceptable arsenic adsorption capacity with the advantage that it was synthesized using a green methodology that does not generate toxic waste. Also, the Ce:Fe-DES As removal remains almost constant after the second adsorption cycle and has proven to be a promising As(V) adsorbent materials because factors such as solution pH and the concentration of coexisting anions have little interference in the As(V) adsorption process.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127326"},"PeriodicalIF":5.3,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143591862","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 : 2025-03-08DOI: 10.1016/j.molliq.2025.127315
Feng Gu, Qiaoli Li, Jijun Xiao
This study presents the investigations of structural, mechanical, electronic properties of a group of new energetic silver-based perovskites for the first time using the DFT framework. This series includes compounds such as (H2A)[Ag(ClO4)3] (where H2A represents H2dabco2+, H2pz2+, H2mpz2+, H2hpz2+), which are denoted as DAP-5, PAP-5, PAP-M5, and PAP-H5, respectively. The VASP and lobster packages are used in which the solid modified Perdew, Burke, and Ernzerhof (PBE) functional (PBEsol) is used as the exchange correlation functional to obtain better results. The finite difference method in VASP is used to calculate mechanical properties, including elastic constant, Poisson’s ratio, elastic modulus, anisotropy factor and Pugh’s ratio. Based on the value of band gap and distribution of hydrogen bond content, it can be deduced that PAP-M5 exhibits the highest impact sensitivity, while PAP-5 shows the lowest sensitivity. DOS analysis shows that there are strong bonds between Ag-O atoms. The calculation results of projected crystal orbital Hamilton population (pCOHP) method show that the bond strength between Ag atom at B site and O atom at X site in PAP-H5 perovskite materials is the largest.
{"title":"First-principles study on the mechanical and electronic properties of energetic silver-based molecular perovskite","authors":"Feng Gu, Qiaoli Li, Jijun Xiao","doi":"10.1016/j.molliq.2025.127315","DOIUrl":"10.1016/j.molliq.2025.127315","url":null,"abstract":"<div><div>This study presents the investigations of structural, mechanical, electronic properties of a group of new energetic silver-based perovskites for the first time using the DFT framework. This series includes compounds such as (H<sub>2</sub>A)[Ag(ClO<sub>4</sub>)<sub>3</sub>] (where H<sub>2</sub>A represents H<sub>2</sub>dabco<sup>2+</sup>, H<sub>2</sub>pz<sup>2+</sup>, H<sub>2</sub>mpz<sup>2+</sup>, H<sub>2</sub>hpz<sup>2+</sup>), which are denoted as DAP-5, PAP-5, PAP-M5, and PAP-H5, respectively. The VASP and lobster packages are used in which the solid modified Perdew, Burke, and Ernzerhof (PBE) functional (PBEsol) is used as the exchange correlation functional to obtain better results. The finite difference method in VASP is used to calculate mechanical properties, including elastic constant, Poisson’s ratio, elastic modulus, anisotropy factor and Pugh’s ratio. Based on the value of band gap and distribution of hydrogen bond content, it can be deduced that PAP-M5 exhibits the highest impact sensitivity, while PAP-5 shows the lowest sensitivity. DOS analysis shows that there are strong bonds between Ag-O atoms. The calculation results of projected crystal orbital Hamilton population (pCOHP) method show that the bond strength between Ag atom at B site and O atom at X site in PAP-H5 perovskite materials is the largest.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127315"},"PeriodicalIF":5.3,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143610116","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}
The present investigation deals with the ionic liquid [FcMeBIMIoct][Br−] catalyzed multicomponent synthesis of a new series of multi-functionalized dihydropyrimidinethiones (8a-k) under microwave irradiation. [FcMeBIMIoct] [Br−] was found to be an efficient catalyst and afforded high yields in shorter reaction times. The synthesized compounds were screened for in vitro anticancer activity against three human cancer cell lines viz. breast (MCF-7), liver (HepG2), and lung (A549). 8j was found to be the most active compound, with an IC50 value of 0.12 µM against the MCF-7 cell line. Moreover, compound 8b exerted significantly higher anticancer activity, with an IC50 value of 0.11 µM against both the hepatic cancer cell line (HepG2) and lung cancer cell line (A549), compared to the standard drug 5-fluorouracil (IC50 = 0.21 and 0.17 µM respectively). Furthermore, in silico ADMET, bioactivity prediction and QSAR studies revealed that dihydropyrimidinethiones exhibited a good pharmacological profile and strong interactions with target receptors. Molecular docking analysis predicted that compounds 8b and 8k demonstrated significant binding affinity with the Eg5 kinesin receptor, with the lowest binding energy of −8.4 kcal/mole followed by 8i and 8e, among binding energies −8.7 and −9.3 kcal/mole respectively. The active compounds were stabilized by hydrogen bonds, electrostatic interactions, pi-alkyl and pi-ally interactions which were additionally assisted by evaluation of HOMO-LUMO energies, electron affinity, diploe moment, and ionization potential, etc. using DFT analysis. The present research focuses on the medicinal noteworthiness of the target compounds as potential anticancer agents.
{"title":"Ionic liquid [FcMeBIMIoct] [Br−] catalyzed multicomponent synthesis, anticancer activity, in silico ADMET, DFT, QSAR and molecular docking studies of new dihydropyrimidine-thiones","authors":"Ramdas Naiknaware , Ravi Ajudia , Hitesh Vekariya , Trupti Bansode , Gajanan Rashinkar , Prakash Bansode","doi":"10.1016/j.molliq.2025.127313","DOIUrl":"10.1016/j.molliq.2025.127313","url":null,"abstract":"<div><div>The present investigation deals with the ionic liquid [FcMeBIMIoct][Br<sup>−</sup>] catalyzed multicomponent synthesis of a new series of multi-functionalized dihydropyrimidinethiones <strong>(8a-k)</strong> under microwave irradiation. [FcMeBIMIoct] [Br<sup>−</sup>] was found to be an efficient catalyst and afforded high yields in shorter reaction times. The synthesized compounds were screened for <em>in vitro</em> anticancer activity against three human cancer cell lines <em>viz.</em> breast (MCF-7), liver (HepG2), and lung (A549). <strong>8j</strong> was found to be the most active compound, with an IC<sub>50</sub> value of 0.12 µM against the MCF-7 cell line. Moreover, compound <strong>8b</strong> exerted significantly higher anticancer activity, with an IC<sub>50</sub> value of 0.11 µM against both the hepatic cancer cell line (HepG2) and lung cancer cell line (A549), compared to the standard drug 5-fluorouracil (IC<sub>50</sub> = 0.21 and 0.17 µM respectively). Furthermore, <em>in silico</em> ADMET, bioactivity prediction and QSAR studies revealed that dihydropyrimidinethiones exhibited a good pharmacological profile and strong interactions with target receptors. Molecular docking analysis predicted that compounds <strong>8b</strong> and <strong>8k</strong> demonstrated significant binding affinity with the Eg5 kinesin receptor, with the lowest binding energy of −8.4 kcal/mole followed by <strong>8i</strong> and <strong>8e</strong>, among binding energies −8.7 and −9.3 kcal/mole respectively. The active compounds were stabilized by hydrogen bonds, electrostatic interactions, pi-alkyl and pi-ally interactions which were additionally assisted by evaluation of HOMO-LUMO energies, electron affinity, diploe moment, and ionization potential, etc. using DFT analysis. The present research focuses on the medicinal noteworthiness of the target compounds as potential anticancer agents.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127313"},"PeriodicalIF":5.3,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620915","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 : 2025-03-08DOI: 10.1016/j.molliq.2025.127347
Ravichandran D , Raji Meena , Bharathi Arasangam , Saipraba Sivakumar , Mansour K. Gatasheh , Anis Ahamed , Murugesan S
In the current study, highlights an eco-friendly approach for the bio-reduction of silver nitrate using E. ligustrinum (Vahl) Volleson aqueous leaf extract (ELALE) for the synthesis of silver nanoparticles (AgNPs). The existence of an absorption peak at 445 nm in a UV–vis spectrometer confirmed the synthesis of AgNPs. XRD, SEM, EDAX, and TEM investigations were used to examine the AgNPs physical attributes, including the crystal structure, morphology, purity, and size. The results showed AgNPs were spherical, polydispersed particles with sizes ranging from 10 to 30 nm. FTIR evaluation was also employed to establish the existence of different functional categories in the synthesized AgNPs. The AgNPs showed significant bacterial inhibitory effects against gram-negative (Klebsiella pneumoniae; 16.06 ± 0.92 mm) bacterial strains. The DPPH and ABTS free radicals are notably inhibited by the produced AgNPs, with IC50 values of 12.76 and 7.85 µg/mL, respectively. The HRBC membrane-stabilizing activity (IC50-564.74 μg/mL) and albumin denaturation (IC50-153.7 μg/mL) were both significantly inhibited by these AgNPs. In vitro anticancer effects of AgNPs were investigated on the lung carcinoma A549 cell line. Anti-proliferative activity was detected by the MTT test, with an IC50 value of 36.91 µg/mL. Moreover, when exposed to visible light, the hazardous methylene blue (MB) dye was photodegraded by the AgNPs. The experiment demonstrated that AgNPs can degrade 91.69 % of MB dye. The numerous benefits of using ELALE to generate AgNPs have great potential for both environmental remediation and medicinal uses.
{"title":"Phytogenic synthesis of silver nanoparticles using Ecbolium ligustrinum (Vahl) Volleson leaf extract for investigation of its in vitro biological applications and photocatalytic activity for the reduction of methylene blue","authors":"Ravichandran D , Raji Meena , Bharathi Arasangam , Saipraba Sivakumar , Mansour K. Gatasheh , Anis Ahamed , Murugesan S","doi":"10.1016/j.molliq.2025.127347","DOIUrl":"10.1016/j.molliq.2025.127347","url":null,"abstract":"<div><div>In the current study, highlights an eco-friendly approach for the bio-reduction of silver nitrate using <em>E. ligustrinum</em> (Vahl) Volleson aqueous leaf extract (ELALE) for the synthesis of silver nanoparticles (AgNPs). The existence of an absorption peak at 445 nm in a UV–vis spectrometer confirmed the synthesis of AgNPs. XRD, SEM, EDAX, and TEM investigations were used to examine the AgNPs physical attributes, including the crystal structure, morphology, purity, and size. The results showed AgNPs were spherical, polydispersed particles with sizes ranging from 10 to 30 nm. FTIR evaluation was also employed to establish the existence of different functional categories in the synthesized AgNPs. The AgNPs showed significant bacterial inhibitory effects against gram-negative (<em>Klebsiella pneumoniae</em>; 16.06 ± 0.92 mm) bacterial strains. The DPPH and ABTS free radicals are notably inhibited by the produced AgNPs, with IC<sub>50</sub> values of 12.76 and 7.85 µg/mL, respectively. The HRBC membrane-stabilizing activity (IC<sub>50</sub>-564.74 μg/mL) and albumin denaturation (IC<sub>50</sub>-153.7 μg/mL) were both significantly inhibited by these AgNPs. <em>In vitro</em> anticancer effects of AgNPs were investigated on the lung carcinoma A549 cell line. Anti-proliferative activity was detected by the MTT test, with an IC<sub>50</sub> value of 36.91 µg/mL. Moreover, when exposed to visible light, the hazardous methylene blue (MB) dye was photodegraded by the AgNPs. The experiment demonstrated that AgNPs can degrade 91.69 % of MB dye. The numerous benefits of using ELALE to generate AgNPs have great potential for both environmental remediation and medicinal uses.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127347"},"PeriodicalIF":5.3,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143637533","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 : 2025-03-08DOI: 10.1016/j.molliq.2025.127311
Subramanian Siva , Venkatasamy Meenatchi , Gajanan A. Bodkhe , Myunghee Kim
Ethyl cinnamate (EC), a natural ester from Cinnamomum essential oils, possesses excellent biological activities but faces challenges in bioavailability owing to poor water solubility. Herein, nanofibers (NFs) of EC inclusion complexes (ICs) with 2-hydroxypropyl-β-cyclodextrin (HPβCD) and methyl-β-cyclodextrin (MβCD) were successfully fabricated using electrospinning to enhance the aqueous solubility and apparent stability of EC. Phase solubility and modeling studies showed that the inclusion complex (IC) of EC with HPβCD and MβCD significantly increases water solubility and encapsulates EC at a 1:1 M ratio. The NFs were characterized using field-emission scanning electron microscopy (FESEM), Fourier transform infrared spectroscopy (FT-IR), powder x-ray diffraction (XRD), 1H NMR, thermogravimetry differential thermal analysis (TG-DTA), ultraviolet–visible diffuse reflectance spectroscopy, and photoluminescence. FESEM analysis revealed uniform fiber morphology with average fiber diameters ranging from 545 ± 95 nm to 620 ± 115 nm. FT-IR and 1H NMR spectra confirmed the effective IC and interaction of the entire EC molecule with the HPβCD and MβCD cavities. XRD and TG-DTA results showed improved thermal stability (from 51–140 °C to 310–405 °C) and an amorphous distribution of EC in the EC-CD-IC-NFs. Water solubility analysis of the NFs revealed a tenfold enhancement in EC. Optical property analysis revealed higher absorption and emission in EC-CD-IC-NFs. Furthermore, antibacterial studies showed enhanced inhibitory effects against Escherichia coli and Staphylococcus aureus. In summary, encapsulating EC with βCD derivatives effectively increases the water solubility of oily essential oil components, and the electrospinning of EC-CD-ICs shows promise for antibacterial applications.
{"title":"Exploring antibacterial ethyl cinnamate/cyclodextrin inclusion complex electrospun nanofibers","authors":"Subramanian Siva , Venkatasamy Meenatchi , Gajanan A. Bodkhe , Myunghee Kim","doi":"10.1016/j.molliq.2025.127311","DOIUrl":"10.1016/j.molliq.2025.127311","url":null,"abstract":"<div><div>Ethyl cinnamate (EC), a natural ester from <em>Cinnamomum</em> essential oils, possesses excellent biological activities but faces challenges in bioavailability owing to poor water solubility. Herein, nanofibers (NFs) of EC inclusion complexes (ICs) with 2-hydroxypropyl-<em>β</em>-cyclodextrin (HP<em>β</em>CD) and methyl-<em>β</em>-cyclodextrin (M<em>β</em>CD) were successfully fabricated using electrospinning to enhance the aqueous solubility and apparent stability of EC. Phase solubility and modeling studies showed that the inclusion complex (IC) of EC with HP<em>β</em>CD and M<em>β</em>CD significantly increases water solubility and encapsulates EC at a 1:1 M ratio. The NFs were characterized using field-emission scanning electron microscopy (FESEM), Fourier transform infrared spectroscopy (FT-IR), powder x-ray diffraction (XRD), <sup>1</sup>H NMR, thermogravimetry differential thermal analysis (TG-DTA), ultraviolet–visible diffuse reflectance spectroscopy, and photoluminescence. FESEM analysis revealed uniform fiber morphology with average fiber diameters ranging from 545 ± 95 nm to 620 ± 115 nm. FT-IR and <sup>1</sup>H NMR spectra confirmed the effective IC and interaction of the entire EC molecule with the HP<em>β</em>CD and M<em>β</em>CD cavities. XRD and TG-DTA results showed improved thermal stability (from 51–140 °C to 310–405 °C) and an amorphous distribution of EC in the EC-CD-IC-NFs. Water solubility analysis of the NFs revealed a tenfold enhancement in EC. Optical property analysis revealed higher absorption and emission in EC-CD-IC-NFs. Furthermore, antibacterial studies showed enhanced inhibitory effects against <em>Escherichia coli</em> and <em>Staphylococcus aureus</em>. In summary, encapsulating EC with <em>β</em>CD derivatives effectively increases the water solubility of oily essential oil components, and the electrospinning of EC-CD-ICs shows promise for antibacterial applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127311"},"PeriodicalIF":5.3,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143610092","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 : 2025-03-08DOI: 10.1016/j.molliq.2025.127318
Wuyi Hao , Vyacheslav S. Molchanov , Yuri M. Chesnokov , Alina P. Istomina , Elena P. Kharitonova , Olga E. Philippova
A novel fully self-assembled double network is proposed. It consists of a supramolecular network of entangled wormlike micelles (WLMs) of cationic surfactant cetyltrimethylammonium bromide (CTAB) and hydrotropic salt sodium salicylate and a rigid network of chitin nanocrystals (ChNCs). For the first time, the structure of the network of ChNCs was visualized using cryo-tomography. It revealed the formation of very long fibrillar-like aggregates of nanocrystals, composed of bundles of parallel stacked nanocrystals that bind to each other at their ends. A new type of junction between ChNC and WLM was visualized, formed by the lateral adhesion of a large fragment of WLM to the side of ChNC. Increasing ChNC concentration induces a strong increase of viscosity and elasticity due to the growth of ChNC aggregates and a microphase separation with the formation of bicontinuous ChNC-rich and WLM-rich phases, which effectively concentrate ChNCs and WLMs locally, thereby strengthening both nanocrystal and micellar networks. The first time, it was observed that heating induces the gelation of ChNC/WLM suspensions, although the WLMs become shorter. The heat-induced gelation is found to be due to the growth of ChNC aggregates both in length and width. These properties make the ChNC/WLM suspensions promising for use in fracturing fluids in the oilfield industry especially at elevated temperatures, where pure WLMs would lose their viscoelasticity.
{"title":"Self-assembled double networks of chitin nanocrystals and wormlike surfactant micelles exhibiting heat-induced viscosity and elasticity enhancement","authors":"Wuyi Hao , Vyacheslav S. Molchanov , Yuri M. Chesnokov , Alina P. Istomina , Elena P. Kharitonova , Olga E. Philippova","doi":"10.1016/j.molliq.2025.127318","DOIUrl":"10.1016/j.molliq.2025.127318","url":null,"abstract":"<div><div>A novel fully self-assembled double network is proposed. It consists of a supramolecular network of entangled wormlike micelles (WLMs) of cationic surfactant cetyltrimethylammonium bromide (CTAB) and hydrotropic salt sodium salicylate and a rigid network of chitin nanocrystals (ChNCs). For the first time, the structure of the network of ChNCs was visualized using cryo-tomography. It revealed the formation of very long fibrillar-like aggregates of nanocrystals, composed of bundles of parallel stacked nanocrystals that bind to each other at their ends. A new type of junction between ChNC and WLM was visualized, formed by the lateral adhesion of a large fragment of WLM to the side of ChNC. Increasing ChNC concentration induces a strong increase of viscosity and elasticity due to the growth of ChNC aggregates and a microphase separation with the formation of bicontinuous ChNC-rich and WLM-rich phases, which effectively concentrate ChNCs and WLMs locally, thereby strengthening both nanocrystal and micellar networks. The first time, it was observed that heating induces the gelation of ChNC/WLM suspensions, although the WLMs become shorter. The heat-induced gelation is found to be due to the growth of ChNC aggregates both in length and width. These properties make the ChNC/WLM suspensions promising for use in fracturing fluids in the oilfield industry especially at elevated temperatures, where pure WLMs would lose their viscoelasticity.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127318"},"PeriodicalIF":5.3,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143610115","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 : 2025-03-07DOI: 10.1016/j.molliq.2025.127241
Artur D. Nasyrov, Egor V. Yakovlev, Ivan A. Kushnir, Alina R. Karimova, Stanislav O. Yurchenko, Nikita P. Kryuchkov
The radial distribution function (RDF) in condensed matter provides a key link between structural and thermodynamic properties. A recently developed fluid interpolation method allows the reconstruction of the RDF over a wide temperature range in fluids. This method is based on the observed “universality” of the correlation peaks in the pair correlation function , which holds despite variations in density, temperature, interparticle potentials and system types - from ideal gases to complex biological fluid-like systems. However, so far this universality has only been identified by computer simulations for two-dimensional systems and has not been experimentally validated. This work is dedicated to a more comprehensive analysis of this ‘universality’, including experiments on colloidal suspensions with tunable interactions in external rotating electric fields and 3D systems such Lennard-Jones fluid, and fluid state of Hg and Fe. In particular, we found that the peak norms, their mean values and dispersion show identical behaviour, while differences between peaks are mainly due to non-Gaussian parameters. Furthermore, the obtained dependencies reveal a clear transition between the crystal- and gas-like correlation regimes at close and far distances, suggesting that our approach may provide a new way to analyse fluids of different nature, from atomic and molecular to protein and colloidal systems.
{"title":"Experimental validation of correlation peak universality in classical fluids","authors":"Artur D. Nasyrov, Egor V. Yakovlev, Ivan A. Kushnir, Alina R. Karimova, Stanislav O. Yurchenko, Nikita P. Kryuchkov","doi":"10.1016/j.molliq.2025.127241","DOIUrl":"10.1016/j.molliq.2025.127241","url":null,"abstract":"<div><div>The radial distribution function (RDF) in condensed matter provides a key link between structural and thermodynamic properties. A recently developed fluid interpolation method allows the reconstruction of the RDF over a wide temperature range in fluids. This method is based on the observed “universality” of the correlation peaks in the pair correlation function <span><math><mi>g</mi><mo>(</mo><mi>r</mi><mo>)</mo></math></span>, which holds despite variations in density, temperature, interparticle potentials and system types - from ideal gases to complex biological fluid-like systems. However, so far this universality has only been identified by computer simulations for two-dimensional systems and has not been experimentally validated. This work is dedicated to a more comprehensive analysis of this ‘universality’, including experiments on colloidal suspensions with tunable interactions in external rotating electric fields and 3D systems such Lennard-Jones fluid, and fluid state of Hg and Fe. In particular, we found that the peak norms, their mean values and dispersion show identical behaviour, while differences between peaks are mainly due to non-Gaussian parameters. Furthermore, the obtained dependencies reveal a clear transition between the crystal- and gas-like correlation regimes at close and far distances, suggesting that our approach may provide a new way to analyse fluids of different nature, from atomic and molecular to protein and colloidal systems.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127241"},"PeriodicalIF":5.3,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143591854","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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