{"title":"Simultaneous adsorption of cadmium, zinc, and lead ions from aqueous solution by Montmorillonite clay coated with MgCuAl-LDH nanoparticles","authors":"","doi":"10.1016/j.jics.2024.101378","DOIUrl":"10.1016/j.jics.2024.101378","url":null,"abstract":"<div><div>In this work, Montmorillonite (MMt) coated with MgCuAl-layered double hydroxide (LDH) nanoparticles as a new adsorbent (MCA-LDH@MMt) was synthesized via a low supersaturation characterized using BET, TEM, XRD, SEM/EDS, and FT-IR analysis. The adsorption studies were conducted in a ternary-batch system of three heavy metal ions (cadmium, zinc, and lead). The results showed that the MMt was successfully loaded with MgCuAl nanoparticles with a porosity of 44.63 % and a specific surface area of 76.63 m<sup>2</sup>/g. In addition, the surface morphology analysis showed that there were several changes in elemental dispersion, molar ratio, and molecular weights during the preparation of the used adsorbent. The influence of environmental parameters on the adsorption behavior was studied in detail, whereby the maximum adsorption capacity for the three metals ions was achieved at pH 5, 120 min contact time, 0.2 g/100 mL dose, and 50 mg/l initial metal ion concentration at 25 ± 1 °C. A pseudo-second-order model well correlates the kinetic data of the three metal ions (R<sup>2</sup> > 0.991). The Cd<sup>2+</sup> and Zn<sup>2+</sup> isotherm data exhibited high compatibility with the Langmuir model, while the Freundlich model better fitted the Pb<sup>2+</sup> isotherm data. The maximum adsorption capacity from the Langmuir model was 91.6, 164.9, and 129.2 mg/g for Cd<sup>2+</sup>, Zn<sup>2+</sup>, and Pb<sup>2+</sup>, respectively. Also, the adsorption process of the three metal ions onto <span><math><mrow><mtext>MCA</mtext><mo>−</mo><mtext>LDH</mtext><mo>@</mo><mtext>MMt</mtext></mrow></math></span> was primarily characterized by their spontaneous and exothermic nature. In conclusion, this study demonstrated that MCA-LDH@MMt is an effective adsorbent for the simultaneous adsorption of cadmium, zinc, and lead in aqueous solution, with the ability to recover the synthesized adsorbent after four consecutive cycles with a minimal reduction in adsorption ability.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142319232","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 study on the electronic and structural properties of M-Salen and M-Salphen electrocatalysts towards effective HER","authors":"","doi":"10.1016/j.jics.2024.101381","DOIUrl":"10.1016/j.jics.2024.101381","url":null,"abstract":"<div><div>We report on the electrochemical properties of Salen (<em>N, N’- bis salicylaldehyde ehtylenediamine</em>) and Salphen (<em>N, N’- bis salicylaldehyde phenylenediamine</em>) ligands using density functional approach. The structural and electronic properties, and the reduction potentials of metalated M-Salen and M-Salphen ligands (where M = Sb & Mo) that involve in hydrogen evolution reaction were explored. Optimized geometries of the chosen metalated complexes were obtained at B3LYP/6-31+G(d, p) & LANL2DZ level of theory. The effects solvation on the electrochemical properties of M-Salen and M-Salphen systems were considered in the presence of solvent acetonitrile using conductor-like polarisable continuum model (CPCM) at the same level of theory. Upon reduction process, the charge distribution around the metal centers Mo and Sb, and C, N and O atoms that lie in the coordination sphere is found to change considerably. As the first unoccupied orbital LUMO is directly connected to the electron affinity, the greater negative values of LUMO observed in Mo substituted Salen and Salphen ligands indicate their ability to exhibit better reduction process. Calculated reduction potential values of M-Salen systems were found to vary from −2.23V to −0.62V and hence the catalytic activity of M-Salen ligands follows the order of Mo-Salen > Sb-Salen > Salen and the same trend has been observed in M-Salphen systems with enhanced reduction potential of −0.54V recorded for Mo-Salphen system.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142311631","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":"Formulation and analysis of acrylic emulsion coatings with chrome yellow, phthalocyanine blue, and red oxide pigments using high speed disperser and bead mill techniques","authors":"","doi":"10.1016/j.jics.2024.101372","DOIUrl":"10.1016/j.jics.2024.101372","url":null,"abstract":"<div><div>A major commercial problem is achieving stable and fine particle pigment dispersion, especially for aqueous pigment dispersions. It is essential to optimize dispersants in order to moisten, disperse, and stabilize pigments throughout the milling process. This study focuses on formulating acrylic emulsion coatings using chrome yellow, phthalocyanine blue, and red oxide pigment concentrates. The formulations were developed using both high-speed dispersers (HSD) and bead mills. A quality evaluation of the products from the two milling techniques was carried out. Formulations made with chrome yellow, phthalocyanine blue, and red oxide pigment concentrates in a water-based, binder-free system using bead mills, Tween-80, SLS, and cocosulphosuccinate surfactants showed narrower particle size distributions and stronger color than those made with HSD. Specifically, formulations prepared with bead mills and the aforementioned surfactants demonstrated superior color strength compared to those prepared with HSD. The color shade of acrylic emulsion coatings formulated with phthalocyanine blue and red oxide pigment concentrates, along with Tween-80 and cocosulphosuccinate surfactants using HSD, matched the standard color shade formulations prepared in bead mills. However, formulations using phthalocyanine blue pigment concentrates with SLS and oleylsulphosuccinate surfactants in HSD did not match the standard color shade prepared in bead mills.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142428659","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":"Phytocompound profiling and GC-MS analysis of Lantana camara leaf extract","authors":"","doi":"10.1016/j.jics.2024.101379","DOIUrl":"10.1016/j.jics.2024.101379","url":null,"abstract":"<div><div>The primary objective of this investigation was to conduct an initial analysis of the chemical composition of <em>Lantana camara</em> leaves, with a specific focus on identifying potential pharmacologically active compounds. Gas chromatography-mass spectrometry (GC-MS) was employed to perform a preliminary phytochemical screening on various leaf extracts. The results identified multiple classes of phytoconstituents in <em>Lantana camara</em> leaves, including steroids, terpenoids, flavonoids, quinones, carbohydrates, alkaloids, and phenols. A detailed analysis of the crude aqueous extract using GC-MS identified several biologically active components, such as 13-docosenamide, alpha-hydroxyisocaproic acid, cyclo(L-prolyl-L-valine), and 2,5-piperazinedione etc. These compounds were present in varying proportions, indicating a complex chemical composition within the leaves of <em>Lantana camara</em>. The study's findings suggest that these identified chemicals may contribute to the plant's pharmacological properties and hold significant potential for innovative medical applications. The plant's bioactive compounds, including pyrrolo[1,2-a]pyrazine-1,4-dione, hexadecanoic acid, hexahydro and oleic acid, point to a wide range of possible therapeutic benefits. This investigation provides valuable insights into the chemical constituents of <em>Lantana camara</em> and underscores the potential significance of these compounds in medicinal research. Furthermore, it opens up promising avenues for future studies and the exploration of new pharmaceutical opportunities.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142311717","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":"Novel therapeutic agents for H5N1 influenza virus through 3D-QSAR, molecular docking, ADMET prediction, and DFT based global reactivity descriptors","authors":"","doi":"10.1016/j.jics.2024.101373","DOIUrl":"10.1016/j.jics.2024.101373","url":null,"abstract":"<div><div>Avian influenza is a severe respiratory disease that can cause catastrophic outbreaks in domestic poultry and wild birds as well as significant risks to people. This has motivated many researchers to develop new, effective neuraminidase (NA) inhibitors to treat this serious infection. In this context, this study aims to develop new potential NA inhibitors using five computational methods. A three-dimensional quantitative structure-activity relationship (3D-QSAR) comparative molecular similarity indices analysis (CoMSIA) was performed on a set of N-substituted Oseltamivir derivatives as anti-influenza agents. As a result, the best CoMSIA model was robust and predictive (R<sup>2</sup> = 0.966, Q<sup>2</sup> = 0.772, and <span><math><mrow><msubsup><mi>R</mi><mtext>pred</mtext><mn>2</mn></msubsup></mrow></math></span> = 0.721). Based on the contour map analysis, 17 new NA inhibitors with high-predicted inhibitory activity were developed. Molecular docking was used to discover the binding modes and interactions between the 17 newly designed NA compounds and the corresponding NA protein. Based on the absorption, distribution, metabolism, elimination, and toxicity (ADMET) properties, the compounds <strong>C10</strong>, <strong>C11</strong>, <strong>C12</strong>, <strong>C15</strong>, <strong>C16</strong>, and <strong>C17</strong> have good drug-likeness and pharmacokinetics properties and could be new promising anti-influenza drugs. The six leading compounds further went through biological activity spectra prediction and quantum method density functional theory (DFT) study, which confirmed the trends and the utility of 3D-QSAR CoMSIA and molecular docking in developing new NA inhibitors.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142314462","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":"Sphere-like Nb2O5 nanoparticles by waste Brassica oleracea leaf extract for lead removal and photocatalytic degradation of methylene blue dye","authors":"","doi":"10.1016/j.jics.2024.101377","DOIUrl":"10.1016/j.jics.2024.101377","url":null,"abstract":"<div><div>Currently, water-soluble pollutants such as hazardous chemicals and pigments create severe environmental hazards. Heavy metals such as lead, chromium, mercury, and arsenic were dangerous to living beings even at very low levels. To overcome this limitation, Nb<sub>2</sub>O<sub>5</sub> nanoparticles were created utilizing a novel green approach. Based on plant components, green technique is a low-cost, safe, and environmentally good solution. In the present inquiry, we employ phytonutrients from waste <em>Brassica oleracea</em> leaf juice as a capping and reducing component. The product was evaluated using XRD, FT-IR, UV, SEM, and TEM techniques. The findings showed that the produced Nb<sub>2</sub>O<sub>5</sub> NPs had a sphere-like geometry having a median particle dimension of 9 nm confirmed by XRD analysis. SEM study reveals ultrafine, homogeneous morphological agglomerations and uniform granules in TEM analysis, 10–15 nm particles predicted by crystallography, orthorhombic Nb<sub>2</sub>O<sub>5</sub> (001) planes matching 0.39 nm lattice edge measurement error, and a clearly defined SAED diffract signal implying polycrystalline calcined powder. Excitation absorbance bands at 350 nm may be caused by charged balancing in the Nb–O–Nb architecture increasing oxygen concentration confirmed by UV–Vis analysis. The Nb<sub>2</sub>O<sub>5</sub> nanosphere has a surface area of 120 m<sup>2</sup>/g, 0.592 cm<sup>2</sup>/g of pores, and a mean pore dimension of 15.2 nm, determined using Barrett-Joyner-Halenda (BJH). A sequential Adsorption capacities assay shown that it is an effective absorber used to eliminate Pb (II) ions from aqueous solutions. Adsorbents was able to be readily removed from the resultant fluid and recycled repeatedly. The produced Nb<sub>2</sub>O<sub>5</sub> Nanoparticles are capable of removing toxic heavy metals and synthetic colors from polluted waterways.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142328133","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":"Enhanced performance of coal-based adsorbents in removing phenols from highly concentrated coking wastewater: Targeting large-scale applications","authors":"","doi":"10.1016/j.jics.2024.101376","DOIUrl":"10.1016/j.jics.2024.101376","url":null,"abstract":"<div><p>Coking wastewater threatens the ecology and environment significantly, but it still has challenges in the efficient removal of organic contaminants due to its complex composition and inadequate biochemical properties. Low-cost coal-based material has potential in treating coking wastewater due to its special structure and surface oxygenic functional groups. In this work, gangue-based materials were modified in different ways and applied to coking wastewater treatment. Combined with the comprehensive analysis of the adsorbents' morphology, structure, and composition with SEM, XRD, FT-IR, XPS, etc., the adsorption behaviors and regeneration properties were extensively investigated. Notably the adsorption and regeneration capacity of the adsorbents are significantly enhanced after modification, BY-C2 exhibits a remarkable COD removal rate of 90.2 % from real coking wastewater, which remains stable at 72.0 % even after 10 cycles. The pseudo-second-order kinetic model and Freundlich isotherm model are found to fit well with the adsorption processes of phenolic compounds in coking wastewater. The adsorption mechanism involves hydrogen bonding, van der Waals' force, capillary forces and electrostatic attraction. This work paves the way for the large-scaled application of coal-based adsorbents in coking wastewater treatment and the subsequent recycling of high-valued organic pollutants.</p></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142241991","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":"In vitro cytotoxicity activity (MTT assay), experimental spectral investigations, quantum computational, solvents performance, and biological evaluation on N-tert-Butoxycarbonylimidazole","authors":"","doi":"10.1016/j.jics.2024.101366","DOIUrl":"10.1016/j.jics.2024.101366","url":null,"abstract":"<div><div>N-<em>tert</em>-Butoxy carbonyl imidazole is investigated computationally and compared with experimental results. Also, vitro assay studies are done. Computational techniques are cost effective and less time-consuming process. DFT techniques with basis set B3LYP are executed on the title compound which gives accurate and efficient results thus significant in drug design. Optimized geometry is developed and for detailed geometry FT IR, FT RAMAN are done. UV, FMO, NLO, NBO are the studies carried out to get electronic properties of N-<em>tert</em>-Butoxy carbonyl imidazole. Studies with Different green solvents such as water, DMSO with IEFPCM solvation model are carried out along with gas phase. LOL, ELF, MEP and RDG studies are done for topological analysis. Experimental studies such as <span>FT</span> IR, <span>FT</span> RAMAN, <span>UV</span> were done in supporting theoretical results. Drug likeness, Molecular docking studies are done in analyzing biological activity of N-<em>tert</em>-Butoxy carbonyl imidazole. Results suggests that this compound has a good potential in treating cervical cancer and nontoxic in nature. Also, vitro assay studies are done on the title compound and cytotoxicity has been identified.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142323952","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":"Green synthesis of ZnO nanoparticles in Zinc chloride:Choline chloride deep eutectic solvent-characterization antibacterial and antioxidant agents","authors":"","doi":"10.1016/j.jics.2024.101375","DOIUrl":"10.1016/j.jics.2024.101375","url":null,"abstract":"<div><div>To assess the effectiveness of zinc oxide nanoparticles (ZnO NPs) in scavenging free radicals and inhibiting the development of bacteria, they are synthesized in a deep eutectic solvent mixture of zinc chloride and choline chloride (ZC-DES). Zn–O exhibits vibrational and stretching modes at 619 cm<sup>−1</sup> and 1607 cm<sup>−1</sup>, respectively, as determined by FTIR spectroscopy. The UV–Vis spectra analyses are used to calculate the band gap values for the green synthesized nanoparticle. The XRD diffractogram demonstrates the nanocrystalline nature of ZnO NPs. ZnO NPs effectively limit <em>E. coli</em> growth at 1000 g/disc, exhibiting a 13 mm zone of inhibition. They scavenge 54.12 % DPPH and 47.13 % DMPD free radicals at 1000 g/mL. Hence, the synthesized zinc oxide nanoparticles can be used for biomedical applications due to their antibacterial properties.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142311718","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":"Phytochemical screening and quantitative analysis, FTIR and GC-MS analysis of Costus pictus D. Don ex Lindl. Leaf extracts – A potential therapeutic herb","authors":"","doi":"10.1016/j.jics.2024.101362","DOIUrl":"10.1016/j.jics.2024.101362","url":null,"abstract":"<div><p>Many medicinal plants play an essential role in medicine to prevent diseases due to the presence of several active chemicals. An effective strategy to combat non-communicable disease epidemics has been to introduce bioactive compounds from natural sources. <em>Costus pictus</em> is a versatile species which have exhibited beneficial properties against a variety of diseases. Multiple bioactive substances found in <em>C. pictus</em> have properties that are hypolipidemic, anti-hypertension, and anti-diabetic. GC-MS profiling revealed that the presence of (1alpha,2beta,5alpha)-2,6,6-trimethyl bicyclo [3.1.1] heptane, (<em>Z</em>)-9-Octadecenoic acid methyl ester, 1,2,4-Benzenetricarboxylic acid,-dodecyl dimethyl ester, 1-Hexanol, 2-ethyl-, 2,4-bis(1,1-dimethyl ethyl)-phenol, 2-Methoxy-4-vinylphenol, Benzeneethanamine, D-delta-tocopherol, Hexadecanoic acid, methyl ester, Methyl stearate, Phytol, and Phytol, acetate, β-Lapachone, 1,2,3-Propanetriol, 1-acetate, 2,6-Dihydroxynaphthalene, Benzene, (1- methyldodecyl)-, Curan-17-oic acid, 2,16-didehydro-20-hydroxy-, methyl ester, Phytol, (<em>R</em>)-(−)-(<em>Z</em>)-14-Methyl-8-hexadecen-1-ol, and Docosatrienoic acid and FTIR spectrum confirmed the presence of identified chemical compounds in <em>C. pictus.</em> The current findings support the necessity for further scientific studies that are beneficial to human health and therapeutic potential.</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":"142232919","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}