Journal of the Indian Chemical Society最新文献

{"title":"Improved DC electrical resistivity and magnetic properties of La3+ substituted Ni0·5Co0·5Fe2-xLaxO4 (0.00 ≤ x ≤ 0.20) spinel ferrite systems","authors":"","doi":"10.1016/j.jics.2024.101365","DOIUrl":"10.1016/j.jics.2024.101365","url":null,"abstract":"<div><p>In this paper, the impact of La³⁺ substitution on the structural, DC resistivity, and magnetic characteristics of Ni_0·5Co_0·5Fe_2-xLa_xO₄ (where x = 0.0, 0.02, 0.04, and 0.06) prepared using a solid-state approach is reported. XRD analysis shows a single-phase cubic spinel structure with the Fd-3m space group. The lattice constants were computed based on the ionic radii of the constituents and were found to increase rapidly with higher substitution ratios. Crystallite sizes, calculated using the Scherrer formula, ranged between 45.12 and 27.71 nm. SEM images show grains with a homogeneous distribution, exhibiting increased agglomeration as particle size increases with higher concentrations. The FTIR spectra reveal two absorption peaks indicative of the spinel structure. The negative temperature coefficient, obtained using the two-probe method, confirms that the samples are semiconducting materials. The data showed that as the concentration of La³⁺ increased, the DC electrical resistance of the ferrite system also increased. Magnetic measurements indicated that the addition of La³⁺ ions leads to a decrease in coercivity values.</p></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142241992","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}

{"title":"Disintegration of lignocellulosic material through visible light SiO2/g-C3N4 photocatalyst for biogas generation","authors":"","doi":"10.1016/j.jics.2024.101371","DOIUrl":"10.1016/j.jics.2024.101371","url":null,"abstract":"<div><p>This study presents the synthesis of g-C3N4 and the fabrication of SiO₂/g-C3N4 via the hydrothermal polycondensation method, serving as a highly efficient visible light activated photocatalyst for enhancing anaerobic digestion and biogas production from rice straw through pretreatment at various time intervals. The efficacy of the pretreatment was evaluated using a range of analytical techniques, including XRD, FTIR, FESEM, EDX, and UV–vis analysis. The results showcased a remarkable 81 % reduction in silica content compared to untreated rice straw, along with a significant 121 % increase in biogas production. The study demonstrate that the 7-h treatment duration facilitates the highest silica reduction and biogas yield. These findings underscore the immense potential of SiO₂/g-C3N4 as a promising catalyst for rice straw pretreatment, thereby leading to enhanced biogas production during anaerobic digestion.</p></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142230618","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}

{"title":"Impact of calcined temperatures on the crystalline parameters, morphological, energy band gap, electrochemical, antimicrobial, antioxidant, and hemolysis behavior of nanocrystalline tin oxide","authors":"","doi":"10.1016/j.jics.2024.101370","DOIUrl":"10.1016/j.jics.2024.101370","url":null,"abstract":"<div><p>To construct a battery, the precipitation-synthesized SnO₂ products at 450 °C and 650 °C were separately taken and mixed with graphite as the anode and PbO₂,V₂O_5, and graphite materials as cathode materials to make the pellets and examine their open circuit voltage (OCV) values. The microstrain, lattice parameter, and crystallite size values of the above-mentioned tin oxide compounds were obtained through Rietveld refinement-MAUD fit analysis. The microstrain and lattice parameter values of tin oxide were significantly varied at a higher calcined temperature. Surface particle grain growth was increased with the increased calcined temperature from 450 to 650 °C as evidenced by FE-SEM study. Particle size distributions of SnO₂ and polycrystalline behavior have been discussed with the aid of TEM analysis. From the UV–visible spectra, optical band gap (E_g) values reduced from 3.73 to 3.69 eV for the SnO₂ products with an increase in calcined temperatures from 450 to 650 °C. The antimicrobial responses of the two different calcined SnO₂ samples at 450 °C and 650 °C against two different bacterial pathogens (gram-positive-<em>S</em>. <em>aureus</em> and gram-negative-E.coli) were investigated. From the microbicidal assessment, a relatively higher diameter of the zone of inhibition (DZOI) of tin oxide at 650 °C samples was measured to be 19 ± 2 mm and 21 ± 2 mm for S. <em>aureus</em> and <em>E. Coli</em> than the DZOI of SnO₂ at 450 °C samples (15 ± 1 mm for <em>S. aureus</em> and 18 ± 1 mm for <em>E. coli</em>. DPPH scavenging activity at 100 μg/ml shows that SnO₂ calcined at 450 °C achieves 68 ± 1 %, while SnO₂ calcined at 650 °C exhibits a significantly higher activity of 86 ± 1 %. A slight increase in hemolysis was observed for SnO₂ calcined at 650 °C, reaching 1.3 % at higher concentrations, but overall, hemolysis remained below 5 %, indicating high hemocompatibility.</p></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142230619","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}

{"title":"Comprehensive computational and pharmacokinetic investigation of an amide derivative (C34H34N8O4S2) as a potential drug candidate for tuberculosis: Unraveling structural analysis and reactivity descriptors","authors":"","doi":"10.1016/j.jics.2024.101369","DOIUrl":"10.1016/j.jics.2024.101369","url":null,"abstract":"<div><p>Despite the early success of tuberculosis combination therapies, which have high cure rates and low relapse rates, drug-resistant strains of <em>Mycobacterium tuberculosis</em> have continued to emerge in both high- and low-incidence regions. This has made the exploration of antitubercular compounds highly important; thus, the present study explored the antitubercular activities of amide derivatives (BTPs). This research utilized computational techniques, particularly DFT at the ωB97XD/6–311++g(2d,2p) level of theory, to explore various aspects of a chemical compound, including the nature of chemical bonds and intra/intermolecular bonding analysis. The antitubercular activities of the investigated compounds were assessed through pharmacokinetics and molecular docking studies. This study reported substantial findings, beginning with high energy gaps of 8.072 eV, 8.074 eV, 7.954 eV, and 8.0736 eV for ACE, DMSO, gas, and water, respectively, defining the stability of the investigated compound. Pharmacokinetic studies revealed that carcinogenicity, hepatotoxicity, cytotoxicity, mutagenicity, and immunogenicity were all predicted to be inactive, with probabilities of P = 0.57, P = 0.97, P = 0.78, P = 0.85, and P = 0.99, respectively. Furthermore, molecular docking studies revealed that the interaction of the compound with the EmbC receptor (PDB ID: 3PTY) resulted in a good binding affinity of −7.0 kcal/mol with six (6) hydrogen bonds, suggesting that it is a potential candidate antitubercular compound. Therefore, the amide derivatives studied herein are recommended for exploration, particularly in in vitro and in vivo analyses.</p></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142232920","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}

{"title":"Evaluating the biomedical potential of phytomediated silver doped zinc oxide nanoparticles derived from n-butanol fraction of Adiantum venustum D. Don","authors":"","doi":"10.1016/j.jics.2024.101364","DOIUrl":"10.1016/j.jics.2024.101364","url":null,"abstract":"<div><p>Cancer and bacterial antibiotic resistance are the first two pressing issues confronting the pharmaceutical industry today. With this in mind, the current goal of this research is to create eco-friendly, green synthesized nanostructures that have the potential to at least partially eliminate these issues. The research aims to synthesize ZnO (zinc oxide) and Ag-doped ZnO (silver doped zinc oxide) nanoparticles with two different concentrations (Ag_xZn_1-xO) and variations in their biological potential. To the best of our knowledge, the n-butanol fraction of <em>A. venustum</em> is being used as a first attempt to synthesize Ag-doped ZnO nanoparticles that too with varying concentrations. The XRD (X-ray diffraction) technique endorses the materialization of wurtzite structure for zinc oxide (ZnO–B) and hexagonal wurtzite configuration for the silver-doped complexes (AgZnO–B1 and AgZnO–B2). The Scherrer formula was utilized to examine the average crystallite sizes of ZnO–B (29.21 nm), AgZnO–B1 (22.03 nm), and AgZnO–B2 (27.76 nm). Using transmission electron microscopy micrographs, the grain sizes of AgZnO–B1 (57.72 ± 1.84 nm), AgZnO–B2 (75.31 ± 2.03 nm), and ZnO–B (45.84 ± 0.57 nm) were measured. The XPS (X-ray Photoelectron Spectroscopy) revealed the Zn²⁺ and Ag ⁺ oxidation state of green synthesized nanoparticles. Additionally, the antioxidant, anti-inflammatory, antimicrobial and anticancer activities were assessed in relation to the n-butanol fraction of <em>A. venustum</em> and the synthesized nanomaterials. Of all the synthesized nanoparticles, AgZnO–B1 has proven to be a potent biomedical agent in all biological activities. AgZnO–B1 was found to have potential as an anti-inflammatory (IC₅₀- EAA 33.63 ± 0.05 μg/mL; BSA 28.02 ± 0.80 μg/mL) and anticancer (IC₅₀ 85.27 μg/mL) agent in the study. Therefore, it should be underlined that nanoparticles have enormous biological efficacy and used in a range of therapeutic contexts.</p></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142172477","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}

{"title":"DFT and molecular docking studies of 10-hydroxylstrictosamide from methanol leaves extract of Sarcocephallus latifolius (Smith, Bruce)","authors":"","doi":"10.1016/j.jics.2024.101347","DOIUrl":"10.1016/j.jics.2024.101347","url":null,"abstract":"<div><p>This work isolated 10-hydroxylstrictosamide from methanol leaves extract of <em>Sarcocephallus latifolius</em> and structurally elucidated with the aid of 1 and 2D-NMR, FTIR and ESI-MS techniques. The antioxidant potential of the compound against various radicals was investigated and substantiated through molecular docking study, quantum chemical predictions and DFT optimizations. Furthermore, the antioxidant mechanism was confirmed by vibrational analysis and frontier orbital calculations. The molecular docking studies of the isolated compound was compared with the standard antioxidants (BHT and DTT ligands) against the peroxiredoxin (prxs)-5 receptor, and the result revealed the high binding mode of 10-hydroxylstrictosamide. The results of theoretical data validated the experimental results. Calculated HOMO/LUMO gaps show low excitation energy for 10-hydroxystrictosamide and justified its excellent antioxidant potential. The results of the molecular docking study provided valuable insights to rationalize the action and predict the binding modes of 10-hydroxystrictosamide.</p></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142167296","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}

{"title":"Thermodynamic and propulsive characterization of nitro-substituted quadricyclane","authors":"","doi":"10.1016/j.jics.2024.101359","DOIUrl":"10.1016/j.jics.2024.101359","url":null,"abstract":"<div><p>This investigation delves into the potential of Octa-nitro Quadricyclane (ONQC), a nitro-substituted quadricyclane, as a next-generation energetic material. Employing a robust B3LYP-gCP-D3/6-31G(d) computational approach, the study evaluates key material properties of ONQC, including strain energy (700.2 kJ/mol), enthalpy of formation (668.6 kJ/mol), and density (2.08 g/cm³). These enhanced properties result in predicted increases of 124 % in detonation pressure and 49.5 % in detonation velocity compared to TNT, significantly surpassing the performance of conventional high-energy density materials. Additionally, ONQC's suitability as an energetic additive in bipropellant formulations was evaluated with NASA's Chemical Equilibrium with Applications (CEA) software. The primary focus was on bipropellant formulations employing kerosene-based fuels (RP-1, JP-10, JP-5, etc.) and liquid oxygen (LOX) as the oxidizer. Incorporating ONQC into propellant formulations provides substantial improvements in specific impulse and reduces oxidizer requirements. This makes ONQC a promising candidate for advancing propulsion technology.</p></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0019452224002395/pdfft?md5=328b1bc53930ec90e795c1999a8438c9&pid=1-s2.0-S0019452224002395-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142164597","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Phytochemical profiles, bioactivities, and molecular docking and molecular dynamics approaches of endemic Campanula baskilensis Behçet (campanulaceae)","authors":"","doi":"10.1016/j.jics.2024.101358","DOIUrl":"10.1016/j.jics.2024.101358","url":null,"abstract":"<div><p><em>Campanula</em> species have phenolic derivatives with a broad biological potential. This study aimed to investigate the chemical contents, bioactivities, and prediction of the biological effect mechanism using the molecular docking study for <em>C. baskilensis</em> (CB) leaf (L), root (R), and stem (S) extracts.</p><p>CBL gave the highest phenolic contents as hesperidin at 7.56 mg/g extract. Total phenolic and flavonoid contents of CBS were determined as 3.12 ± 0.05 mg GAE/g and 1.11 ± 0.11 mg QE/g, respectively. CBS and CBL exhibited high DPPH^• scavenging, H₂O₂ scavenging, AChE, BChE, carbonic anhydrase, lipase, and tyrosinase inhibition effects and demonstrated potent antimicrobial activity. The strong phenolic components of CBS and CBL extracts contributed to their biological activities. According to the molecular docking results, a high inhibition effect was observed on the inhibition activities due to the presence of hesperidin, which is the highest main component of the extracts. Additionally, docking studies were performed on hesperidin for the first time. Dynamics study showed that the interaction between the hesperidin and BChE increased stability, producing a stable complex form within 100 ns. In conclusion, <em>C. baskilensis</em> extracts, especially hesperidin, may be promising potential sources for neurological diseases and complementary medicine.</p></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142164595","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}

{"title":"Sustainable synthesis of iron oxide nanopigments: Enhancing pigment quality through combined air oxidation and cavitation techniques","authors":"","doi":"10.1016/j.jics.2024.101363","DOIUrl":"10.1016/j.jics.2024.101363","url":null,"abstract":"<div><p>This study investigates the synthesis and characterization of iron oxide pigments through various methods, including air oxidation, co-precipitation, and hydrodynamic cavitation. The infrared (IR) spectral analysis revealed key functional groups and metal-oxide bonds indicative of goethite, with bands associated with O–H stretching and Fe–O vibrations. The study also explores how different conditions, such as temperature, pH, and reactant ratios, affect the color, yield, and particle size of the pigments produced. Through batch and continuous synthesis processes, it was found that cavitation offers a more controlled particle size distribution compared to other methods. The experiments highlight the influence of parameters like temperature, pH, and NaOH concentration on the final pigment properties, with optimized conditions yielding high-quality pigments. The comparison of synthetic methods demonstrates the trade-offs in terms of reaction complexity, particle size control, and yield, emphasizing the potential of hydrodynamic cavitation for efficient and scalable pigment production. The study concludes by summarizing the versatile reactions of FeSO4 and NaOH in producing various iron oxide and oxyhydroxide materials, which are valuable in industrial and environmental applications.</p></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142241990","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}

{"title":"Synthesis, structural mechanisms, RDG, biological and pharmaceutical significance of anticancer agent 9H-carbazole attached 4-chlorobenzaldehyde using DFT reckonings","authors":"","doi":"10.1016/j.jics.2024.101343","DOIUrl":"10.1016/j.jics.2024.101343","url":null,"abstract":"<div><div>In this study, we report a combined experimental and theoretical study on spectroscopic profiles and biological characteristics of 9H-carbazole attached 4-chlorobenzaldehyde (9HCNPH). The 9HCNPH compound was experimentally and theoretically analyzed by using FT-IR/Raman, NMR chemical shifts (¹³C and ¹H) and UV–Vis techniques. The experimental X-ray crystallographic data, vibrational assignment, electronic transitions and NMR chemical signals were recorded and are in good harmony with the B3LYP/6–311++G(d,p) model employing the Gaussian 09W program. The molecular orbital theory (MO) is used to determine the HOMO-LUMO energy gap and charge transfer interactions or electron transport processes taking place within the 9HCNPH molecule, as well as to calculate the quantum chemical descriptors global hardness, softness, electronegativity, chemical potential and electronegativity. The molecular further properties such as isosurface density, NLO, natural and atomic population analysis were also reported and discussed. Moreover, the Rule of five and biological activities were also predicated, thus allowing us to recognize the title molecule as a probable anticancer agent. The molecular docking studies were conducted to discuss potential interactions between the most active compound 9HCNPH and active sites of 4LPB and 1T8L target proteins. According to the findings of cytotoxicity tests, the promising anticancer activity of the drug agent was measured at an IC₅₀ value of 20.9 μM.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142311719","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}