Journal of the Indian Chemical Society最新文献

Solvation modeling and optical properties of CdSO4-Doped L-Valine crystals 掺杂 CdSO4 的 L-Valine 晶体的溶解模型和光学特性

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2024-11-01 DOI: 10.1016/j.jics.2024.101448

{"title":"Solvation modeling and optical properties of CdSO4-Doped L-Valine crystals","authors":"","doi":"10.1016/j.jics.2024.101448","DOIUrl":"10.1016/j.jics.2024.101448","url":null,"abstract":"<div><div>The utilization of computational solvation models for crystals proves effective in determining the amalgamation of molecular structures within the crystal medium, offering valuable insights into optimized crystal properties. This study focuses on identifying the arrangement of molecular strips within the crystal, crucial for recognizing active planes and the presence of non-linear optical (NLO) properties. To delve into the crystal's intricacies, a computational model was developed, and conformational analysis was conducted to ensure NLO property. The synthesis of the CdSO<sub>4</sub>-doped L-Valine metallo-organic complex crystal was achieved through the melt-freezing technique. The computational model was constructed to elucidate the formation of sub-planes within a confirmed orthorhombic crystal lattice. Mapping the molecular charge distribution with the dispersion of charge gradient facilitated the identification of chemical potential inhibition and its equipotential nodal domains. The estimation of electron density potential over critical points of the core carbons provided further insights. Chemical dynamics on the electron content of molecules for NLO properties were investigated by screening control parameters. The inelastic scattering ability of heteronuclear bonds for enhancing boosting potential was observed. Interactive frontier orbitals of degenerate energy states were illustrated, and the chemical potential of molecular zones was analyzed in-depth.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142553585","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

Improved kitchen wastewater treatment using PbO2-coated graphite electrode 使用 PbO2 涂层石墨电极改进厨房废水处理技术

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2024-11-01 DOI: 10.1016/j.jics.2024.101453

引用次数: 0

Morphology studies, optic proprieties, hirschfeld electrostatic potential mapping, docking molecular anti-inflammatory, and dynamic molecular approaches of hybrid phosphate 混合磷酸盐的形态学研究、光学特性、赫希菲尔德静电位图、对接分子消炎和动态分子方法

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2024-11-01 DOI: 10.1016/j.jics.2024.101419

{"title":"Morphology studies, optic proprieties, hirschfeld electrostatic potential mapping, docking molecular anti-inflammatory, and dynamic molecular approaches of hybrid phosphate","authors":"","doi":"10.1016/j.jics.2024.101419","DOIUrl":"10.1016/j.jics.2024.101419","url":null,"abstract":"<div><div>The above current study intends to identify new prospects for developing viable epilepsy treatments. To attain this purpose, the created P-carboxylammonium di-hydrogen monohydrate called (I). The research reveals the existence of both intermolecular (O–H⋯O) as well as N–H⋯O intramolecular hydrogen bonding in crystal packing patterns. As the fingerprint plots illustrate the different sorts of interactions and the hybrid system's relative abundance of each, However, the molecular docking results clearly demonstrate five typical hydrogen bonds, with the best binding posture of −4.757 kcal/mol for Lys244, Val272, Arg241, and Glu273 proteins when docked with (I) ligand. As a result, we may deduce that if the (I) ligand is a pharmaceutical used to treat epilepsy, it will probably be more potent than the conventional medication. As a result, (I) was simulated using molecular dynamics (MD) and is proposed as a viable therapeutic target for antiepileptic therapy. Reduced Density Gradient (RDG) analysis, highlighted the presence of significant non-covalent interactions (<strong>NCI</strong>) that contribute to the stability and structural integrity of the compound, emphasizing the importance of these interactions in the context of its potential applications, particularly in drug design and molecular interactions. Finally, the ELF and LOL analyses collectively enhance the understanding of the electronic structure of compound <strong>I</strong>, revealing critical information about electron distribution, localization, and the nature of interactions within the molecular framework. These insights are essential for predicting the compound's reactivity and potential applications in fields such as pharmaceuticals and materials science.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142553589","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

Analysis and quantification of selected heavy metals and paraphenylenediamine in commercially available herbal black hair dyes in Sri Lanka 斯里兰卡市售草本黑染发剂中特定重金属和对苯二胺的分析与定量

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2024-11-01 DOI: 10.1016/j.jics.2024.101451

{"title":"Analysis and quantification of selected heavy metals and paraphenylenediamine in commercially available herbal black hair dyes in Sri Lanka","authors":"","doi":"10.1016/j.jics.2024.101451","DOIUrl":"10.1016/j.jics.2024.101451","url":null,"abstract":"<div><div>Currently, the use of henna-based herbal black hair dyes is widespread in the community. However, it is important to note that these dyes cannot be classified as completely natural due to the addition of various ingredients to enhance their effectiveness. Most black hair dyes use paraphenylenediamine (PPD) to get a black hue, however, PPD is widely recognized as a contact sensitizer. The toxicity of heavy metals is also prevalent in the cosmetics sector. These metallic elements can permeate the skin and provide widespread exposure throughout the body. Hair dye requires an alkaline pH value because of reactions that occur during the dyeing process, which is incompatible with scalp pH. The varying concentrations of these chemicals and their frequency of usage can result in diverse health issues. The present research implemented High-Performance Liquid Chromatography and Atomic Absorption Spectrometry to quantify the concentrations of PPD and heavy metals (Pb, Cd, and Fe) in seven frequently used brands in Sri Lanka. The lead content in the examined samples exhibited variability, ranging from 0.04 ± 0.01 ppm to 0.28 ± 0.14 ppm. However, all the samples remained below the allowed level of 2 ppm according to the BVL standard. Regarding Cd, certain examined materials surpassed the acceptable thresholds, while others did not and varied between 0 ppm and 2.33 ± 1.92 ppm. Iron was found at a significantly higher concentration compared to the other two heavy metals. A significant quantity of PPD was detected, exceeding the allowable threshold of 6 % according to the European Union legislation. All the samples that were analyzed had a pH value within the alkaline range. The study indicates that herbal dyes generated from natural materials may contain harmful compounds, such as a high concentration of PPD in herbal black hair color potentially inducing sensitization.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142553588","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

Exploring the antimicrobial activity of hydrothermally synthesized copper pyrophosphate nanoflakes 探索水热合成焦磷酸铜纳米片的抗菌活性

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2024-11-01 DOI: 10.1016/j.jics.2024.101429

{"title":"Exploring the antimicrobial activity of hydrothermally synthesized copper pyrophosphate nanoflakes","authors":"","doi":"10.1016/j.jics.2024.101429","DOIUrl":"10.1016/j.jics.2024.101429","url":null,"abstract":"<div><div>In recent years, infections and the escalating resistance to antimicrobial drugs have emerged as significant health concerns. Due to their remarkable effectiveness and minimal potential for bacteria to develop resistance, copper-based nanomaterials are being considered as prospective alternatives to conventional antibiotics. In this study, copper pyrophosphate nanoflakes were synthesized using a simple hydrothermal technique with an inorganic phosphate source. These nanoflakes, characterized by a high aspect ratio, exert a substantial impact on bacterial cell walls, effectively eliminating microbial pathogens. X-ray diffraction (XRD) analysis confirmed the monoclinic phase of the copper pyrophosphate nanomaterial, while the band gap energy of 2.7 eV was estimated from the Tauc plot. Additionally, the antimicrobial efficacy of Cu<sub>2</sub>P<sub>2</sub>O<sub>7</sub> was evaluated against various gram-negative, gram-positive, and fungal pathogens at different concentrations. Notably, all tested bacterial strains exhibited moderate antimicrobial effects at concentrations of 5 mg/mL. For instance, <em>S. aureus</em> and <em>E. coli</em> displayed a 13 mm zone of inhibition, demonstrating excellent activity and lower cytotoxicity. These findings underscore the potential of Cu<sub>2</sub>P<sub>2</sub>O<sub>7</sub> as a promising candidate for the development of novel drugs targeting pathogenic bacteria affecting human health.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142553584","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

Study of halogen interactions in dichlorovinyldiazenes: Structural analysis, DFT simulation and molecular modeling 二氯乙烯基二苯中卤素相互作用的研究：结构分析、DFT 模拟和分子建模

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2024-11-01 DOI: 10.1016/j.jics.2024.101447

{"title":"Study of halogen interactions in dichlorovinyldiazenes: Structural analysis, DFT simulation and molecular modeling","authors":"","doi":"10.1016/j.jics.2024.101447","DOIUrl":"10.1016/j.jics.2024.101447","url":null,"abstract":"<div><div>In recent years, our research group has synthesized about two hundred different dihalogenated vinyldiazenes. The analysis revealed that the type (conformation) of the compounds is the same-\"bike stop\", but the properties and nature of intermolecular interactions are different. The concepts of the nature of halogen-halogen relationships recommended by IUPAC (2013) do not explain the nature of the observed intermolecular interactions in the synthesized systems. In this paper, for the first time, using the examples of the compounds presented below, an algorithm is built for the relationship between the structure of synthesized compounds and their properties, and the nature of non-covalent interactions involving the chlorine atom.</div><div>The molecules presented in this paper were studied by the DFT method using the hybrid potential of B3LYP with the Gaussian 09 software package. The extended basis 6-311++G(d,p) with polarization and diffusion functions was used for calculations. Conducted NBO analysis of atomic charge populations. Calculations of the structural parameters of the synthesized systems were carried out in order to study the reactivity, molecular properties and identify the nature of non-covalent interactions involving the halogen atom. It has been established that the Cl–C–Cl triad has a flat geometry and is capable of forming atypical non-covalent interactions both with each other and with various coplanar systems.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142553586","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

Comprehensive study of the physicochemical properties of three-component deep eutectic solvents and their implications for microbial and anticancerous activity 三组分深共晶溶剂理化性质及其对微生物和抗癌活性影响的综合研究

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2024-11-01 DOI: 10.1016/j.jics.2024.101443

{"title":"Comprehensive study of the physicochemical properties of three-component deep eutectic solvents and their implications for microbial and anticancerous activity","authors":"","doi":"10.1016/j.jics.2024.101443","DOIUrl":"10.1016/j.jics.2024.101443","url":null,"abstract":"<div><div>Sustainable chemistry centers on substituting perilous solvents and materials with eco-conscious alternatives. Deep eutectic solvents (DES) hold substantial potential in this arena. This inquiry includes the formulation of three-component eutectic solvents and an exhaustive scrutiny of their physical and chemical attributes. These encompass solubility, boiling point, pH, density, viscosity, surface tension, refractive index, contact angle, conductivity, Fourier-transform infrared spectroscopy, polarized optical microscopy, thermogravimetric analysis, and differential scanning calorimetry. Furthermore, a biological exploration featured two bacterial strains and two fungal strains. The entire spectrum of ten three-component DES was administered to these microorganisms to discern plausible impacts. In addition, the biomedical promise of these DES was unveiled through anticancer assays employing MCF-7 and HeLa cell lines. The outcomes were favorable, underscoring robust anticancer potency, thereby hinting at future oncological utility. These interdisciplinary endeavors envelop the progression of sustainable solvent innovation, meticulous physicochemical scrutiny, microbial analysis, and anticancer appraisal. This study propels inventive resolutions with ecological and biomedical reverberations by amalgamating these distinct yet interconnected facets.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142560698","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

Novel, low-cost, and environmentally friendly pathway for synthesizing tigecycline 新型、低成本、环保型替加环素合成途径

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2024-10-24 DOI: 10.1016/j.jics.2024.101441

引用次数: 0

Rice husk ash based complex sodium di silicate – An alternative detergent builder for sodium tripolyphosphate and Zeolite 4A 以稻壳灰为基础的复合二硅酸钠--三聚磷酸钠和沸石 4A 的替代洗涤剂添加剂

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2024-10-23 DOI: 10.1016/j.jics.2024.101444

{"title":"Rice husk ash based complex sodium di silicate – An alternative detergent builder for sodium tripolyphosphate and Zeolite 4A","authors":"","doi":"10.1016/j.jics.2024.101444","DOIUrl":"10.1016/j.jics.2024.101444","url":null,"abstract":"<div><div>Detergent builder is an essential part of any detergent powder, as it softens the hard water which hinders the cleaning action of surfactants. Nowadays, sodium tripolyphosphate and Zeolite 4A are used as detergent builders extensively in detergent formulation. Though STPP has higher capacities to remove hardness from the water but has a detrimental impact on the environment like eutrophication and hence it has been banned for detergent application in various countries. Zeolite 4A is currently leading the detergent industry with moderate hardness removal, but it has certain disadvantages like high pH, insolubility, high solid residue in the wash water and needs additives for its activation in the detergent formulation. In this research paper, the better alternative detergent builder known as Complex sodium dislicate (CSDS) is produced using rice husk ash-based sodium silicate. Further CSDS is analyzed using SEM, XRD, and TGA-DSC to explain its physicochemical properties. The calcium exchange capacity evaluation is carried out and is found to be 420 mg eq. CaCO<sub>3</sub>/gram of CSDS which is higher than STPP and Zeolite 4A. In this study, detergent formulations made with CSDS as a detergent builder were compared with those of STPP and Zeolite 4A to evaluate detergent performances according to the IS 4955:2020 standard.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142538128","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

Cytotoxic activity properties of a benzimidazolium salt against lung, liver, and colon cancer cell lines 苯并咪唑盐对肺癌、肝癌和结肠癌细胞系的细胞毒活性特性

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2024-10-22 DOI: 10.1016/j.jics.2024.101445

引用次数: 0