Journal of the Indian Chemical Society最新文献

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One-pot single step process for synthesis of lincomycin to clindamycin: A straightforward, environmentally friendly, robust, and economically viable featuring fewer impurities 一步法合成林可霉素到克林霉素的工艺:一种简单、环保、稳健、经济可行且杂质较少的工艺
IF 3.2 4区 化学
Journal of the Indian Chemical Society Pub Date : 2025-03-29 DOI: 10.1016/j.jics.2025.101691
Naresh Ranaji Kiri , Vandanaben Bhupatray Sompura , Rakesh kumar Ameta , Rizwan Y. Ghumara , Keyur A. Kamani , Milansinh Jaydipsinh Gohil , Tarunkumar N. Akhaja , Haddan Saoussen , Samat Rama Ram
{"title":"One-pot single step process for synthesis of lincomycin to clindamycin: A straightforward, environmentally friendly, robust, and economically viable featuring fewer impurities","authors":"Naresh Ranaji Kiri ,&nbsp;Vandanaben Bhupatray Sompura ,&nbsp;Rakesh kumar Ameta ,&nbsp;Rizwan Y. Ghumara ,&nbsp;Keyur A. Kamani ,&nbsp;Milansinh Jaydipsinh Gohil ,&nbsp;Tarunkumar N. Akhaja ,&nbsp;Haddan Saoussen ,&nbsp;Samat Rama Ram","doi":"10.1016/j.jics.2025.101691","DOIUrl":"10.1016/j.jics.2025.101691","url":null,"abstract":"<div><div>Clindamycin derivatives stand for its high biological activity and practical clinical application. These antibiotics exert bacteriostatic effects at higher concentrations also. As the biological and clinical applications of the clindamycin are well known, this discovery describes the two distinct methods for synthesizing clindamycin from lincomycin. The prior art methods for synthesizing clindamycin are known but it required a straightforward, environmentally friendly, cost-effective, and single-step method for producing clindamycin from lincomycin. The researchers have thoroughly explored and successfully developed a novel approach for synthesis of clindamycin. The proposed synthesis routes and concise procedures for synthesizing clindamycin are outlined here. The analytical data supports the same which includes HPLC data for purity, PMR, <sup>13</sup>CMR and mass spectra for molecular mass and structural determination. XRD withparticle size calculation for crystalline structure and particle size distributions are studied for synthesized clindamycin.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 6","pages":"Article 101691"},"PeriodicalIF":3.2,"publicationDate":"2025-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143858901","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
Construction of novel Mg Fe2O4/MgO composite: A high performer Photocatalyst for the cyclization of 1,3,4-oxadiazoles under Sunlight Irradiation 新型Mg Fe2O4/MgO复合材料的构建:1,3,4-恶二唑在日光下环化的高性能光催化剂
IF 3.2 4区 化学
Journal of the Indian Chemical Society Pub Date : 2025-03-29 DOI: 10.1016/j.jics.2025.101688
Md Afroz Bakht, Abdulrahman I. Alharthi, Mshari Alotaibi, Hanan Abdullah Albalwi
{"title":"Construction of novel Mg Fe2O4/MgO composite: A high performer Photocatalyst for the cyclization of 1,3,4-oxadiazoles under Sunlight Irradiation","authors":"Md Afroz Bakht,&nbsp;Abdulrahman I. Alharthi,&nbsp;Mshari Alotaibi,&nbsp;Hanan Abdullah Albalwi","doi":"10.1016/j.jics.2025.101688","DOIUrl":"10.1016/j.jics.2025.101688","url":null,"abstract":"<div><div>Magnesium ferrite nanoparticles were synthesized by a solid-state reaction of Mg (NO<sub>3</sub>)<sub>2</sub>.6H<sub>2</sub>O, Fe (NO<sub>3</sub>)<sub>3</sub>.9H<sub>2</sub>O, NH<sub>4</sub>OH, and an optimum amount of distilled water and then calcined at high temperatures. In order to enhance the catalytic properties of magnesium ferrite particles, magnesium oxide as support was added, and thus catalysts MgFe<sub>2</sub>O<sub>4</sub>/MgO was successfully obtained in alkaline medium. The structure of the synthesized MgFe<sub>2</sub>O<sub>4</sub>/MgO catalyst was identified using FT-IR, XRD, SEM, BET, XPS, ICP-OES, EDX, and TGA techniques. Thus, MgFe<sub>2</sub>O<sub>4</sub>/MgO catalyst is employed as heterogeneous photocatalyst for the synthesis of substituted 1,3,4-oxadiazole derivatives using 2-amino-5-chloroanthanilic acid hydrazide and aldehydes as substrates in semi-aqueous conditions. The material had better photoactivity than bare MgO. It could make a wide range of oxadiazoles in as little as 30 min, and it was stable and could be recycled again and again. The best conditions for making model compounds (3b) with a 97 % yield were 30 min, 10 mg catalyst, and 100 mW cm<sup>−2</sup> light for photocatalysis and 80 °C for thermocatalysis. The photocatalytic technique improved yield and reaction time under optimal conditions. Photocatalytic synthesis saves ≈70 % more energy than thermal method. Even after four runs on recycled materials, the MgFe<sub>2</sub>O<sub>4</sub>/MgO photocatalyst showed outstanding stability. Nevertheless, the recycled catalyst showed unchanged behavior after repeated characterization, confirming the material's integrity. Moreover, the substrate condensation is due to light interaction ability, which is able to photocatalyze the cyclization to the final 1,3,4-oxadiazoles, demonstrating the optimal performance of this photocatalytic MgFe<sub>2</sub>O<sub>4</sub>/MgO material.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 5","pages":"Article 101688"},"PeriodicalIF":3.2,"publicationDate":"2025-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143800011","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
Development of hydrotreatment technology to reduce the amount of sulfur and nitrogen in pyrolysis distillate using the TG-550 catalyst 利用TG-550催化剂对热解馏出物进行加氢处理以降低硫和氮的含量
IF 3.2 4区 化学
Journal of the Indian Chemical Society Pub Date : 2025-03-28 DOI: 10.1016/j.jics.2025.101690
Abdugaffor Khurmamatov , Kumush Akhmedova
{"title":"Development of hydrotreatment technology to reduce the amount of sulfur and nitrogen in pyrolysis distillate using the TG-550 catalyst","authors":"Abdugaffor Khurmamatov ,&nbsp;Kumush Akhmedova","doi":"10.1016/j.jics.2025.101690","DOIUrl":"10.1016/j.jics.2025.101690","url":null,"abstract":"<div><div>This article presents the results of a study on the hydrotreating process of pyrolysis distillate in an autoclave. The experiment utilized pyrolysis distillate produced at the \"Uz-Kor Gas Chemical\" plant, a TK-550 catalyst manufactured by \"Chirchik-Maxam,\" and autoclave equipment. An experimental setup was assembled to study the catalytic processing of pyrolysis distillate, including an autoclave, frame, electric drive, transformer, thermoelectric heater, hydrogen cylinder, and control and measuring instruments. The optimal technological parameters for pyrolysis distillate hydrotreatment were determined: a temperature range 400–420 °C, hydrogen pressure of 4 MPa, hydrogen-containing gas circulation of 200 Nm<sup>3</sup>/m<sup>3</sup> of feedstock, and a hydrogen concentration in the gas phase of 80 % (vol.). Elemental analysis, gas chromatography-mass spectrometry (GC-MS), and infrared (IR) spectroscopy were conducted on the hydrotreated distillate, the TG-550 catalyst was studied using SEM and X-ray diffraction analysis. As a result, the nitrogen content decreased from 7.4 wt% to 3.71 wt%, and the sulfur content was reduced from 9.24 wt% to 1.8 wt%. GC-MS spectra indicated the saturation of unsaturated bonds and a reduction in the number of aromatic rings. Fractionation of the hydrotreated product demonstrated that 58 % of the yield consisted of the fuel fraction.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 5","pages":"Article 101690"},"PeriodicalIF":3.2,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143815810","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
Reduced graphene enameled ZnO/PVA nanosheets as electrode materials for high-performance supercapacitors 还原石墨烯漆包ZnO/PVA纳米片作为高性能超级电容器的电极材料
IF 3.2 4区 化学
Journal of the Indian Chemical Society Pub Date : 2025-03-28 DOI: 10.1016/j.jics.2025.101686
S. Pauline Sheeba , D Benny Anburaj , I. Devadoss , R. Selvam , M. Sasikumar , V. Jeevanantham
{"title":"Reduced graphene enameled ZnO/PVA nanosheets as electrode materials for high-performance supercapacitors","authors":"S. Pauline Sheeba ,&nbsp;D Benny Anburaj ,&nbsp;I. Devadoss ,&nbsp;R. Selvam ,&nbsp;M. Sasikumar ,&nbsp;V. Jeevanantham","doi":"10.1016/j.jics.2025.101686","DOIUrl":"10.1016/j.jics.2025.101686","url":null,"abstract":"<div><div>For future uses, there is a great need for the creation of energy storage materials with a high specific energy. Supercapacitors have many potential uses, including in business energy management systems, solar energy harvesting, and hybrid electric cars. The use of a nanocomposite of ZnO and RGO with PVA in the manufacture of supercapacitors is detailed here. An affordable technique that used ultrasonic-assisted solution synthesis was employed to create the ZnO/RGO@PVA nanocomposite. Analytical techniques such as X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), transmission electron microscopy (TEM), and confocal Raman spectroscopy were used to analyze the generated ZnO and ZnO/RGO@PVA nanocomposites. The XRD results confirmed that the nanocomposite was successfully synthesized and that the nanoparticles had a correct crystal structure. Raman spectroscopy confirmed the nanocomposite's hybridization, while scanning electron microscopy and transmission electron microscopy showed ZnO nanoparticles embellishing the RGO sheets. At a current density of 2 A g<sup>−1</sup>, the ZnO/RGO@PVA exhibits a high specific capacitance of 1222 F g<sup>−1</sup>, its greater surface area and good ionic diffusion, as shown by the comprehensive morphological study. With a scan rate of 10 mV s<sup>−1</sup>, the manufactured supercapacitor device has a high capacitance retention of around 90 % and outstanding electrochemical performance over 5000 cycles. The findings indicate that the nanocomposite of ZnO and RGO with PVA might be used as an electrode material in supercapacitors.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 5","pages":"Article 101686"},"PeriodicalIF":3.2,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143738394","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
Impact of non-precious metal additives on the performance and hydrothermal stability of DOC coatings 非贵金属添加剂对DOC涂料性能及水热稳定性的影响
IF 3.2 4区 化学
Journal of the Indian Chemical Society Pub Date : 2025-03-27 DOI: 10.1016/j.jics.2025.101687
Hao Liu, Xiutang Chu, Hailin Zhao, Yenan Liu
{"title":"Impact of non-precious metal additives on the performance and hydrothermal stability of DOC coatings","authors":"Hao Liu,&nbsp;Xiutang Chu,&nbsp;Hailin Zhao,&nbsp;Yenan Liu","doi":"10.1016/j.jics.2025.101687","DOIUrl":"10.1016/j.jics.2025.101687","url":null,"abstract":"<div><div>The diesel oxidation catalyst (DOCs) doped with six additives (La, Ce, Ba, Fe, Mn, Co) were selected. Based on X-ray diffraction (XRD) analysis, the influence of different additives on the crystal form of the alumina support in the catalyst was studied. Based on X-ray photoelectron spectroscopy (XPS) analysis, the influence of different additives on the aluminum coordination state on the surface of alumina was investigated. Based on H<sub>2</sub> temperature-programmed reduction (H<sub>2</sub>-TPR) and CO pulse reduction experiments, the influence of different additives on the redox performance of DOC was explored. Based on CO pulse adsorption, the influence of different additives on the precious metal dispersion of DOC was studied. Based on a small-scale evaluation device, the influence rules of different additives and their contents on the performance and hydrothermal stability of DOC were investigated. The experimental results show that among the six additives, La and Ba have the best effect on improving the hydrothermal stability of DOC. Further research shows that when the doping amount of La is 5 % and that of Ba is 3 %, La and Ba have the best effect on improving the performance and hydrothermal stability of DOC. Compared with the La additive, the Ba additive has a stronger effect on improving the hydrothermal stability of DOC. Characterization analysis experiments confirm that La and Ba stabilize and disperse Pt and Pd particles through the La–O–Al and Ba–O–Al interfaces formed on the surface of alumina, increasing the number of active centers and their hydrothermal aging resistance.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 5","pages":"Article 101687"},"PeriodicalIF":3.2,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143747734","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
Multifunctional Cu–TiO2 porous nano-structures via post-synthesis LASER treatment for boosting energy storage and photocatalytic applications 多功能Cu-TiO2多孔纳米结构合成后激光处理促进能量储存和光催化应用
IF 3.2 4区 化学
Journal of the Indian Chemical Society Pub Date : 2025-03-27 DOI: 10.1016/j.jics.2025.101683
Muhammad Irfan, Azhar Ali Haidry
{"title":"Multifunctional Cu–TiO2 porous nano-structures via post-synthesis LASER treatment for boosting energy storage and photocatalytic applications","authors":"Muhammad Irfan,&nbsp;Azhar Ali Haidry","doi":"10.1016/j.jics.2025.101683","DOIUrl":"10.1016/j.jics.2025.101683","url":null,"abstract":"<div><div>In this work, copper-doped titanium dioxide (Cu–TiO<sub>2</sub>) porous nanostructures (CTPNs) are synthesized by a single-step Sol-gel technique followed by a post-synthesis LASER treatment and investigated their photocatalytic as well as electrochemical properties. The CTPNs exhibit a pure anatase phase, confirmed by X-ray diffraction (XRD), and their crystallite size has been drastically reduced from 38.43 to 16.38 nm. SEM analysis shows that pure TiO<sub>2</sub> has irregular grains with interconnected pores, while the 0.5 % CTPNs sample features a highly porous, finely rough surface with bright spots, indicating Cu incorporation in the TiO<sub>2</sub> matrix. The elemental composition of the synthesized CTPNs was confirmed through EDX spectroscopy. Furthermore, UV spectroscopy analysis indicated that with increasing Cu concentration in the TiO<sub>2</sub>, the optical band gap shrinks from 3.24 to 2.62 eV. The photocatalytic activity measurements showed that the addition of CTPNs increased methylene blue (MB) photodegradation by 35.7 % compared to 9.6 % for pure TiO<sub>2</sub> as exposed to direct sunshine. Additionally, the electrochemical performance of the CTPNs-based electrodes for supercapacitors was validated through cyclic voltammetry. The 0.5 % CTPNs electrode demonstrated an enhanced specific capacitance of 279 F g<sup>−1</sup>, in contrast to the 17 F g<sup>−1</sup> observed for pure TiO<sub>2</sub>. Furthermore, the 0.5 % CTPNs exhibited an impressive energy density of 24.67 W h Kg<sup>−1</sup> at an operating voltage of 0–0.8 V for 1 M KOH. The exceptional performance of the CTPNs electrode has been justified by the incorporation of strong electrical conductivity of Cu, in the TiO<sub>2</sub> lattice.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 5","pages":"Article 101683"},"PeriodicalIF":3.2,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143783055","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
Structural, morphological, optical, and magnetic properties of rare earth Bi3+ doped Ni–Co ferrites via the citate-gel auto combustion method and applications 柠檬酸凝胶自燃烧法制备稀土Bi3+掺杂Ni-Co铁氧体的结构、形态、光学和磁性能及其应用
IF 3.2 4区 化学
Journal of the Indian Chemical Society Pub Date : 2025-03-26 DOI: 10.1016/j.jics.2025.101680
Sri Karuna , N.V. Krishna Prasad , N. Hari Kumar , Khalid Mujasam Batoo , Ahmed Ahmed Ibrahim , K. Chandrababu Naidu , J. Bhemarajam , M. Prasad
{"title":"Structural, morphological, optical, and magnetic properties of rare earth Bi3+ doped Ni–Co ferrites via the citate-gel auto combustion method and applications","authors":"Sri Karuna ,&nbsp;N.V. Krishna Prasad ,&nbsp;N. Hari Kumar ,&nbsp;Khalid Mujasam Batoo ,&nbsp;Ahmed Ahmed Ibrahim ,&nbsp;K. Chandrababu Naidu ,&nbsp;J. Bhemarajam ,&nbsp;M. Prasad","doi":"10.1016/j.jics.2025.101680","DOIUrl":"10.1016/j.jics.2025.101680","url":null,"abstract":"<div><div>Sol-gel combustion was used to create a series of bismuth-doped nickel cobalt nanoferrites with the chemical composition Ni<sub>0.8</sub>Co<sub>0.2</sub>Fe<sub>2-x</sub>Bi<sub>x</sub>O<sub>4</sub> (x = 0.00, 0.02, 0.04, and 0.06) (NCFB), which were then calcined at 500 °C. The single phase fcc crystal was verified by the X-ray diffraction (XRD) examination. From the samples to investigated Fourier Transform Infrared (FT-IR) spectra, Transmission Electron Microscopy (HR-TEM), Scanning Electron Microscopy (FE-SEM), and X-ray diffraction (XRD) in the structural and morphological investigations. The vibration sample magnetometer was used to determine the magnetic characteristics (VSM). Using the Debye-Scherrer equation, the crystallite sizes of each mixture were determined to be between 72 and 95 nm. It was discovered that as Bi<sup>3+</sup> ion doping rose, correspondingly increased the lattice parameters. The SEM was used to examine the surface morphology, and TEM was used to establish the particle size. Two prominent absorption peaks were found in the frequency range of 500–4000 cm<sup>−1</sup> in the FT-IR investigations. The lower frequency band is located at 592 cm<sup>−1</sup>, whereas the higher frequency band is located at 3741 cm<sup>−1</sup>. It is evident that when the quantity of Bi<sup>3+</sup> ions increased, the significant absorption bands seen in Figure 4 were somewhat moved towards the higher frequency side. Hysteresis is observed in VSM analysis when the synthesised samples are heated to 300 K. The findings showed that all Ni–Co nanoferrites doped with Bi<sup>3+</sup> at 300 K had ferromagnetic character. For x = 0.000 (58.54 emu/g), 0.02 (58.96 emu/g), 0.04 (60.44 emu/g), and 0.06 (61.06 emu/g), saturated magnetisation was detected at 300 K. At 300K, the range of Hc values is 262.41 Oe to 350.52 Oe. The Remnant magnetisation value varied between 9.53 and 14.52 at 300 K.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 6","pages":"Article 101680"},"PeriodicalIF":3.2,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143839381","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
Charge transport and optoelectronic properties in polycyclic Hetero[8]circulenes: A computational study 多环杂[8]环中电荷输运和光电子性质的计算研究
IF 3.2 4区 化学
Journal of the Indian Chemical Society Pub Date : 2025-03-25 DOI: 10.1016/j.jics.2025.101681
Pankaj Verma, Prabhakar Chetti
{"title":"Charge transport and optoelectronic properties in polycyclic Hetero[8]circulenes: A computational study","authors":"Pankaj Verma,&nbsp;Prabhakar Chetti","doi":"10.1016/j.jics.2025.101681","DOIUrl":"10.1016/j.jics.2025.101681","url":null,"abstract":"<div><div>Heterocirculenes have emerged as promising candidates for novel materials due to their unique molecular structures and intriguing electronic properties. This work's main objective is to assess hetero[8]circulenes' charge transport and optoelectronic characteristics. The comprehensive analyses of all the hetero[8]circulenes are executed by using Density functional theory (DFT) and Time-Dependent Density functional theory (TD-DFT). Molecular Orbitals Pictures (MOPs) i.e. Lowest unoccupied molecular orbital (LUMO) and Highest occupied molecular orbital (HOMO), Electron affinities (EA), Hole Extraction Potential (HEP), Ionization potential (IP), Electron Extraction Potential (EEP), NICS (0), Density of states (DOS), Molecular Electrostatic Potential maps (MEP), and Reorganization energies (Z), of all the studied molecules were examined. The hole and electron transfer integrals, and rate constant for all the molecule are also investigated. The Thiophene and Selenophene containing heterocirculenes show the best charge transport properties, and also, HS3 shows the lowest Z<sub>H</sub> of 36 meV. The difference between hole and electron Z is less than 50 meV, so these are also appropriate as ambipolar materials. The findings of the study indicate the potential utility of Heterocirculenes as organic materials for optoelectronic applications.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 5","pages":"Article 101681"},"PeriodicalIF":3.2,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143737774","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
A theoretical study of molecular reactivity in medicinal chemistry: Antioxidant properties of isoflavonoid Lupinalbin B in its active forms 药物化学分子反应性的理论研究:异黄酮类Lupinalbin B活性形式的抗氧化特性
IF 3.2 4区 化学
Journal of the Indian Chemical Society Pub Date : 2025-03-24 DOI: 10.1016/j.jics.2025.101678
Ikhlas Khettache , Abdelatif Messaoudi , Serge Antonczak
{"title":"A theoretical study of molecular reactivity in medicinal chemistry: Antioxidant properties of isoflavonoid Lupinalbin B in its active forms","authors":"Ikhlas Khettache ,&nbsp;Abdelatif Messaoudi ,&nbsp;Serge Antonczak","doi":"10.1016/j.jics.2025.101678","DOIUrl":"10.1016/j.jics.2025.101678","url":null,"abstract":"<div><div>This study tackles some aspects of the isoflavonoid compounds with relevant antioxidative, antiosteoporotic, anticarcinogenic, and estrogenic properties. A theoretical study with the usage of the DFT/B3LYP has been carried for one of these species such as Lupinalbin B. This has highlighted structural and electronic features based in particular on the frontier MOs, molecular electrostatic potential and global reactivity descriptors. The <em>in-silico</em> predictions of the physicochemical properties and lipophilicity suggest that the molecule may act as a potential drug consistently with some requirement of the Lipinski's rule of five. In particular, the compound shows a moderate water solubility. Pharmacokinetic properties, drug-likeness, and medicinal chemistry friendliness indicate potential medicinal aspects. The toxicity test results demonstrate inactivity of Lupinalbin B molecule towards a large number of targets. The study focuses, also, on Lupinalbin B's active forms. The latter are useful for discussing the antioxidant mechanisms such as those of the known HAT, SET-PT, and SPLET models.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 5","pages":"Article 101678"},"PeriodicalIF":3.2,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143724668","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
Structure, Reactivity, and Bioactivity of Novel Schiff base-Imidazoleacetic Acid Metal Complexes of Fe(III) and Co(II): In Vitro Antimicrobial, Anti-inflammatory Activity, and Molecular Docking Studies 新型希夫碱-咪唑乙酸金属配合物Fe(III)和Co(II)的结构、反应性和生物活性:体外抗菌、抗炎活性和分子对接研究
IF 3.2 4区 化学
Journal of the Indian Chemical Society Pub Date : 2025-03-24 DOI: 10.1016/j.jics.2025.101684
Amro Ahmed Taha , Mai M. Khalaf , Mohamed Gouda , Hany M. Abd El-Lateef , Aly Abdou
{"title":"Structure, Reactivity, and Bioactivity of Novel Schiff base-Imidazoleacetic Acid Metal Complexes of Fe(III) and Co(II): In Vitro Antimicrobial, Anti-inflammatory Activity, and Molecular Docking Studies","authors":"Amro Ahmed Taha ,&nbsp;Mai M. Khalaf ,&nbsp;Mohamed Gouda ,&nbsp;Hany M. Abd El-Lateef ,&nbsp;Aly Abdou","doi":"10.1016/j.jics.2025.101684","DOIUrl":"10.1016/j.jics.2025.101684","url":null,"abstract":"<div><div>This study aims to develop and evaluate novel Fe(III) and Co(II) metal complexes derived from imidazoleacetic acid (IA) and a Schiff base (SB) ligand, targeting enhanced antimicrobial and anti-inflammatory activities. The novelty of this work lies in the strategic metal coordination, which modulates the electronic properties and biological efficacy of the ligands. Comprehensive characterization techniques, including elemental analysis, IR spectroscopy, magnetic moment measurements, electronic spectra, mass spectrometry, thermal analysis, and DFT calculations, confirmed the successful formation of the complexes with a 1:1:1 (M:IA:SB) stoichiometry. Structural analysis revealed that FeIASB adopts an octahedral geometry with one coordinated water molecule, whereas CoIASB exhibits an octahedral geometry with two coordinated water molecules. DFT calculations provided key insights into the electronic modifications induced by metal coordination, highlighting a significant reduction in the energy gap and increased molecular softness, both of which enhance the reactivity and predicted biological activity of the complexes. Biological evaluations demonstrated that FeIASB and CoIASB exhibited remarkable antimicrobial activity against both Gram-positive and Gram-negative bacteria, outperforming the free ligands and showing comparable efficacy to the standard antibiotic Amoxicillin. Similarly, antifungal assessments against <em>Candida albicans</em> and <em>Aspergillus niger</em> confirmed superior activity compared to the uncoordinated ligands. The minimum inhibitory concentration (MIC) values further validated the enhanced potency of the metal complexes. Additionally, the complexes displayed significant anti-inflammatory activity, with FeIASB exhibiting the highest potency, as indicated by its IC<sub>50</sub> value closely approaching that of the standard drug. Molecular docking studies against DNA gyrase B revealed that FeIASB possessed the strongest binding affinity, forming multiple hydrogen bonds with key amino acid residues, underscoring its potential as an antibacterial agent. In conclusion, the synthesized FeIASB and CoIASB metal complexes not only offer promising antimicrobial and antifungal properties but also demonstrate substantial anti-inflammatory potential. The electronic modifications induced by metal coordination significantly enhance biological activity, positioning these complexes as promising candidates for future therapeutic applications.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 5","pages":"Article 101684"},"PeriodicalIF":3.2,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143704487","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}
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