Journal of the Indian Chemical Society最新文献_第2页

Harnessing antarctic Krill for nano-fluorapatite synthesis: A novel biomimetic approach for dental applications 利用南极磷虾合成纳米氟磷灰石：一种牙科应用的新型仿生方法

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2025-06-18 DOI: 10.1016/j.jics.2025.101845

Rihab Adel Al-Rawe , Bassam Alsheekhly , Hasan M. AL-Rammahi , Ammar Alhasan , Azman Ma'amor

引用次数: 0

Magnetic and supercapacitor applications of LiFe2O4 nanoparticles through sol-gel auto-combustion technique with theoretical representation 溶胶-凝胶自燃烧技术在LiFe2O4纳米颗粒磁性和超级电容器中的应用

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2025-06-18 DOI: 10.1016/j.jics.2025.101856

C. Rajeevgandhi , S. Bharanidharan , L. Guganathan , K. Viswanathan , V. Silambarasan , Niraj Kumar , C. Shanthi

{"title":"Magnetic and supercapacitor applications of LiFe2O4 nanoparticles through sol-gel auto-combustion technique with theoretical representation","authors":"C. Rajeevgandhi , S. Bharanidharan , L. Guganathan , K. Viswanathan , V. Silambarasan , Niraj Kumar , C. Shanthi","doi":"10.1016/j.jics.2025.101856","DOIUrl":"10.1016/j.jics.2025.101856","url":null,"abstract":"<div><div>The article explores the synthesis of lithium ferrite nanoparticles (LiFe<sub>2</sub>O<sub>4</sub>) using the sol-gel auto-combustion process. The synthesized nanoparticles were characterized by X-ray diffraction, Field Emission Scanning Electron Microscope, High Resolution Transmission Electron Microscope, Fourier Transform Infrared, Vibrating Sample magnetometer and Cyclic Voltammetry techniques. X-ray diffraction showed that the single-phase lithium ferrite nanoparticles with a crystallite size of 35 nm. FT-IR spectra revealed that the vibrational assignments which is absorption metal ranges for tetrahedral and octahedral sites. The FE-SEM images of LiFe<sub>2</sub>O<sub>4</sub> owed cubical particle with minimal agglomeration. The recorded HR-TEM analysis of LiFe<sub>2</sub>O<sub>4</sub> revealed a polycrystalline nature with layered morphology. The selected area electron diffraction pattern indicates that distinct ring formation which confirming the single-phase cubic structure. The VSM measurements have confirmed that the saturation magnetization, remanence and coercivity of single-phase lithium ferrite nanoparticles were determined to be 43emu/g, 21emu/g and 9 Oe, respectively. Cyclic voltammetry study reveals the specific capacitance value of 201 Fg<sup>-1</sup> observed at a scanning rate of 2 mVs<sup>−1</sup>. The theoretical estimation was carried out by Density Functional Theory method. The title compound's NLO characteristics were calculated using first-order hyperpolarizability. The energy gap between HOMO and LUMO demonstrates that charge moves within the molecule. The MEP and Mulliken charges were calculated and analyzed.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101856"},"PeriodicalIF":3.2,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144335861","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Unlocking on the effect of gold cluster with pregabalin, a bioactive molecule: Solvation, SERS and reactivity analysis 生物活性分子普瑞巴林解锁对金簇的影响：溶剂化、SERS和反应性分析

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2025-06-17 DOI: 10.1016/j.jics.2025.101853

Jamelah S. Al-Otaibi , Y. Sheena Mary , Chaitanya Gend , Brahmanand Chakraborty

{"title":"Unlocking on the effect of gold cluster with pregabalin, a bioactive molecule: Solvation, SERS and reactivity analysis","authors":"Jamelah S. Al-Otaibi , Y. Sheena Mary , Chaitanya Gend , Brahmanand Chakraborty","doi":"10.1016/j.jics.2025.101853","DOIUrl":"10.1016/j.jics.2025.101853","url":null,"abstract":"<div><div>The interaction of pregabalin ((S)-3-(Aminoethyl)-5-methylhexanoic acid) (PGB) with Au<sub>4</sub> clusters at various positions is studied computationally investigated and reported. Adsorption processes are exothermic which is beneficial for drug delivery applications. PGB is interacted with Au<sub>4</sub> through its OH (X1), C<img>O (X2), NH<sub>2</sub> (X3) and CH<sub>3</sub> (X4) according to MEP analysis and the adsorption energies are, −6.27/-26.06/-39.74/-4.21 in vacuum and −16.16/-35.36/-53.22/-15.49 kcal/mol in aqueous medium. The appearance of new bands in PGB-Au<sub>4</sub> complexes is due to surface enhanced Raman spectroscopy (SERS effect). For X2 and X3 configurations with maximal adsorption energies, strong interaction is shown with the Au<sub>4</sub> and these adsorptions can be categorized as chemisorptions since adsorption energies are larger than −23.0 kcal/mol, while X1 and X4 have a physisorption adsorption process since adsorption energy is less than −23.0 kcal/mol. All Au<sub>4</sub>-PGB systems have electrophilicity indices greater than the PGB value, implying that adding of gold clusters makes pharmaceuticals more electrophilic. As the energy gaps close, the cluster's conductivity increases making it suitable for use as a drug sensor. Solvents have higher negative solvation energies, indicating that the solvent medium is more stable. The presence of NCI is confirmed using interaction analysis. ELF analysis reveals that Au<sub>4</sub> cluster forms an ionic bond with the PGB surface. Drug carrier activity is evident from the docking scores.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101853"},"PeriodicalIF":3.2,"publicationDate":"2025-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144330573","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis, DFT study and optical nonlinear evaluations of a new 1,3,4- oxadiazole derivative 一种新的1,3,4-恶二唑衍生物的合成、DFT研究及光学非线性评价

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2025-06-16 DOI: 10.1016/j.jics.2025.101841

Tahseen S.F. Al-Mathkuri , Ahmed A. Majed , C.A. Emshary , Qusay M.A. Hassan , Adil Muala Dhumad , H.A. Sultan , Dawood S. Abid

{"title":"Synthesis, DFT study and optical nonlinear evaluations of a new 1,3,4- oxadiazole derivative","authors":"Tahseen S.F. Al-Mathkuri , Ahmed A. Majed , C.A. Emshary , Qusay M.A. Hassan , Adil Muala Dhumad , H.A. Sultan , Dawood S. Abid","doi":"10.1016/j.jics.2025.101841","DOIUrl":"10.1016/j.jics.2025.101841","url":null,"abstract":"<div><div>The oxadiazole derivative (A5) is prepared by reacting the thiazolidine hydrazide with 3,4,5-trimethoxy-benzoic acid and POCl<sub>3</sub> solution. The prepared A5 compound is characterized via nuclear magnetic resonance (NMR) <sup>1</sup>H and <sup>13</sup>C, FT-IR and mass spectra. Density functional theory (DFT)/B3LYP via 6-311G (d,p) level has been used to calculate quantum chemical descriptors (QCDs) to investigate the optical nonlinear (ONL) properties theoretically. The comparison of results indicated that the A5 compound is the potential candidate for ONL material. The energy band gap of the sample is calculated based on the Tauc's expression and found to be equal to 2.54 eV. The A5 compound's ONL properties are studied under irradiation with a laser light beam of wavelength 473 nm via the diffraction patterns (DPs) and Z-scan. As high as 6.4654 × 10<sup>−7</sup> cm<sup>2</sup>/W of the nonlinear index of refractive (NLIR), n<sub>2</sub>, via the DPs is estimated. The all-optical switching (AOS) of the A5 compound is obtained.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101841"},"PeriodicalIF":3.2,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144308114","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Binding and dynamics of diferuloylmethane-pyrimidine with C-Met protein 二乙基甲烷-嘧啶与C-Met蛋白的结合及动力学

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2025-06-16 DOI: 10.1016/j.jics.2025.101849

R. Mohana Priya , N. Irfan , S. Mohammed Zaidh

{"title":"Binding and dynamics of diferuloylmethane-pyrimidine with C-Met protein","authors":"R. Mohana Priya , N. Irfan , S. Mohammed Zaidh","doi":"10.1016/j.jics.2025.101849","DOIUrl":"10.1016/j.jics.2025.101849","url":null,"abstract":"<div><div>C-Met protein antagonism is a prominent target for suppressing tumour growth. This study fabricates a new diferuloylmethane analogue by forming a ring in the mid-ketonic group and investigates its anticancer potential. First, molecular contact with the active site amino acids of 5AY5 was analysed through binding energy calculation. The best binding pose was submitted to an MD simulation in SPC solvent model for the interaction stability prediction. Further, the stable molecule was subjected to DFTB module to confirm the chemical reactivity. The result of diferuloylmethane analogue interaction with C-Met protein illustrates that the binding affinity was found to be −9.032 kcal/mol and the binding free energy of −71.73 kcal/mol for the molecule diferuloylmethane pyrimidine moiety. It formed π-π stacked and H-bond interactions with the C-Met protein. A 100 ns simulation tracked the diferuloylmethane-pyrimidine stabilized within <0.5 Å and strong interactions with more than 25 amino acids. Among these, TYR1230 had a 54 % with additional π-π stacked interactions formed. Compared to a standard molecule, it was more stable and formed a greater interaction. DFT studies depicted that electrostatic, hydrogen bonding, and hydrophobic interactions enhance the molecule's binding potential. Orbital calculations revealed a gap of 2.5479 eV, and thermodynamic behaviour suggesting increased stability and reduced chemical reactivity. These computational findings indicated that the diferuloylmethane–pyrimidine derivative shows potential as a C-Met inhibitor in cancer therapy.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101849"},"PeriodicalIF":3.2,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144314476","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Electrochemical behavior and complexation of thallous chloride in aqueous solutions: Insights from cyclic voltammetry with bromocresol green 氯化亚铊在水溶液中的电化学行为和络合：来自溴甲酚绿循环伏安法的见解

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2025-06-16 DOI: 10.1016/j.jics.2025.101851

Mennah Allah G. El-Zohiray , Esam A. Gomaa , Mohamed M. El-Defrawy , Mahmoud N. Abd El-Hady , Elsayed M. AbouElleef

{"title":"Electrochemical behavior and complexation of thallous chloride in aqueous solutions: Insights from cyclic voltammetry with bromocresol green","authors":"Mennah Allah G. El-Zohiray , Esam A. Gomaa , Mohamed M. El-Defrawy , Mahmoud N. Abd El-Hady , Elsayed M. AbouElleef","doi":"10.1016/j.jics.2025.101851","DOIUrl":"10.1016/j.jics.2025.101851","url":null,"abstract":"<div><div>This study investigates the solvation and electrochemical behavior of thallous chloride (TlCl) in aqueous KNO<sub>3</sub> solutions, both in the presence and absence of bromocresol green (BCG). Cyclic voltammetry was employed to evaluate the thermodynamic, diffusion, and kinetic parameters at varying scan rates and concentrations of Tl and BCG. The main reduction peak for TlCl was observed at −1.0 V, while the oxidation of thallous ions occurred at −0.6 V. An increase in thallous concentration led to enhanced solvation and diffusion parameters. The addition of BCG resulted in a significant decrease in the redox waves of thallous ions, indicating a complexation reaction that could be applied to reduce thallous ions toxicity. The research also emphasizes the thermodynamic parameters, stability constants, and Gibbs free energies associated with complexation, all of which decreased as ligand concentration increased. The findings demonstrate that the presence of bromocresol green significantly influences the electrochemical behavior of TlCl in aqueous solution. The observed decrease in redox activity of thallous ions upon the addition of BCG suggests effective complexation, which may serve as a strategy to mitigate the toxicity of Tl ions. The results underscore the importance of understanding solvation dynamics and the role of ligands in modifying the electrochemical properties of toxic metal ions. Future work should focus on further elucidating the mechanisms of complexation and exploring potential applications in environmental remediation.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101851"},"PeriodicalIF":3.2,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144314477","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Facile fabrication of NiCo2O4/PANI nanocomposite for supercapacitors 超级电容器用NiCo2O4/PANI纳米复合材料的简易制备

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2025-06-16 DOI: 10.1016/j.jics.2025.101847

Muhammad Fakhar Shehzad , Hala M. Abo-Dief , Hala A. Elzilal , Tahani Rahil Aldhafeeri , Syed Kashif Ali , Muhammad Faizan

{"title":"Facile fabrication of NiCo2O4/PANI nanocomposite for supercapacitors","authors":"Muhammad Fakhar Shehzad , Hala M. Abo-Dief , Hala A. Elzilal , Tahani Rahil Aldhafeeri , Syed Kashif Ali , Muhammad Faizan","doi":"10.1016/j.jics.2025.101847","DOIUrl":"10.1016/j.jics.2025.101847","url":null,"abstract":"<div><div>The need for energy has increased globally as a result of recent industrial expansion. Supercapacitors are becoming more and more popular due to their exceptional qualities that can be used to meet energy demands. PANI/NiCo<sub>2</sub>O<sub>4</sub> that has been hydrothermally produced is ideal for use as an electrode material. Several methods, like as charge-discharge along with electrochemical impedance spectroscopy, were applied to confirm its electrochemical parameters. The material PANI/NiCo<sub>2</sub>O<sub>4</sub> nanocomposite showed better results compare to the NiCo<sub>2</sub>O<sub>4</sub>. According to the GCD results, the PANI/NiCo<sub>2</sub>O<sub>4</sub> and NiCo<sub>2</sub>O<sub>4</sub> demonstrated a specific capacitance of 1185.2 F/g and 577.7 F/g respectively. The resulting PANI/NiCo<sub>2</sub>O<sub>4</sub> electrode material has 307 W/kg power density along with 62.1 Wh/kg energy density. The synthesized NiCo<sub>2</sub>O<sub>4</sub>/PANI exhibited exceptional retention following the 5000<sup>th</sup> cycle. According to the results, the composite material's electrochemical calculation was much better than that of the pure material, enabling more effective charge storage. The outstanding performance of PANI/NiCo<sub>2</sub>O<sub>4</sub> nanomaterial indicates its considerable potential for upcoming technology for energy storage.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101847"},"PeriodicalIF":3.2,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144330572","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis and characterization of an unsymmetrical salen Schiff Base: Crystal structure and anticancer evaluation 不对称萨伦席夫碱的合成与表征：晶体结构与抗癌评价

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2025-06-16 DOI: 10.1016/j.jics.2025.101854

R. Reshwen Shalo , A.R. Karthiga , S. Divyabharathi , K. Rajeswari , T. Vidhyasagar

{"title":"Synthesis and characterization of an unsymmetrical salen Schiff Base: Crystal structure and anticancer evaluation","authors":"R. Reshwen Shalo , A.R. Karthiga , S. Divyabharathi , K. Rajeswari , T. Vidhyasagar","doi":"10.1016/j.jics.2025.101854","DOIUrl":"10.1016/j.jics.2025.101854","url":null,"abstract":"<div><div>Salen Schiff bases with unsymmetrical substitution play an important role in the fields of organic synthesis, catalysis and material science. In the present work, a new salen type Schiff base (<strong>4</strong>) was synthesized by the reaction of an unsymmetrical ethylenediamine and 5-chlorosalicyaldehyde to study its anticancer activity through <em>in silico</em> and <em>in vitro</em> assay. The synthesized compound was characterized by UV, FT-IR, NMR and SC-XRD analysis to determine its structure. Spectral and X-ray diffraction studies reveal the existence of enol-enol tautomer in solution and solid states. The geometry-optimized structure of <strong>4</strong> in the gas phase, obtained through DFT studies using the B3LYP/6-311G++(d,p) basis set, also supports the aforementioned tautomer. HOMO-LUMO plots and molecular electrostatic potential (MEP) surface analysis offers valuable information about the electronic properties and reactive sites. Additionally, Hirshfeld surface and 2D fingerprint analysis provides essential insights into the intermolecular interactions that stabilize the crystal structure. Furthermore, the <em>in silico</em> docking analysis of <strong>4</strong> with 3ERT protein revealed a significant correlation with the <em>in vitro</em> findings obtained from MCF-7 cell line experiments.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101854"},"PeriodicalIF":3.2,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144314480","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Numerical investigation of interaction between electromagnetic wave and plasma in circular distributed inductively coupled plasma 圆形分布电感耦合等离子体中电磁波与等离子体相互作用的数值研究

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2025-06-16 DOI: 10.1016/j.jics.2025.101850

Aimei Liu , Wenjing Xuan , Yongjun Xiao

引用次数: 0

Hybrid composite binder development using flue gas desulfurization gypsum and ground granulated blast furnace slag: characterization and life cycle assessment 用烟气脱硫石膏和磨粒高炉渣开发复合粘结剂：特性和生命周期评价

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2025-06-14 DOI: 10.1016/j.jics.2025.101840

Aakriti , Payal Bakshi , Soumitra Maiti , Neeraj Jain

{"title":"Hybrid composite binder development using flue gas desulfurization gypsum and ground granulated blast furnace slag: characterization and life cycle assessment","authors":"Aakriti , Payal Bakshi , Soumitra Maiti , Neeraj Jain","doi":"10.1016/j.jics.2025.101840","DOIUrl":"10.1016/j.jics.2025.101840","url":null,"abstract":"<div><div>The paper provides the development of an environmentally friendly flue gas desulfurization gypsum (FGD) and ground granulated blast furnace slag (GGBS) based hybrid composite binder with the life cycle assessment (LCA) of binder mixes. Developed novel hybrid binder incorporates industrial wastes to show the possible use of massive wastes from industries and minimize the environmental impacts. Five distinct composite binder (CB) formulations with varying GGBS content (15–35 %) were formed and subjected to physical, chemical and mechanical characterization. CB4 formulation, comprising 10 % cement, 30 % GGBS and 60 % FGD gypsum (β-hemihydrate), emerged as the most economically viable choice. GGBS addition significantly enhanced the compressive strength of the gypsum-slag composite binder, notably achieving 15.25 MPa (28 days). Microstructural analysis indicated improved hydration processes, leading to enhanced calcium silicate hydrate (CSH) formation, thereby contributing to strength development. To enable broader applications of developed composite binders, LCA is performed on five categories, i.e., climate change, energy resources, water use, human health, and ecosystem quality, using openLCA software and ecoinvent database. A heuristic approach of composite binders is proposed in direction of reduced environmental impacts. CB4 presents a promising environmentally sustainable composite binder and also underscores its potential to reduce environmental impacts in construction industry, aligning with future sustainability goals.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101840"},"PeriodicalIF":3.2,"publicationDate":"2025-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144288821","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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