Journal of Molecular Structure最新文献

{"title":"A new synthetic tellurium oxychloride (ZrTe2O6Cl): structural evaluation, spectroscopic (FT–IR, Raman, UV–vis) properties and thermal (TGA/DSC) behavior","authors":"Ivaylo Tankov ,&nbsp;Rumyana Yankova ,&nbsp;Georgi Rusev ,&nbsp;Svetlana Genieva","doi":"10.1016/j.molstruc.2025.141869","DOIUrl":"10.1016/j.molstruc.2025.141869","url":null,"abstract":"<div><div>Molecular geometry, intermolecular interactions, vibrational modes, electronic transitions and thermal stability for a novel tellurium oxychloride (ZrTe₂O₆Cl) were represented in this paper for the first time. A number of experimental techniques and theoretical approaches such as single-crystal X-ray diffraction, thermogravimetric/differential scanning calorimetry (TGA/DSC), vibrational (FT–IR, Raman) spectroscopy, ultraviolet-visible (UV–<em>vis</em>) spectroscopy and Hirshfeld surface (HS) were applied. For theoretically evaluation of ZrTe₂O₆Cl, density functional theory at B3LYP/6–311++G(2d,2p) basis set was applied. Structural analysis and HS method revealed that the title compound belongs to a space group C2/m, where reverse intermolecular interactions ([Zr–O]_crd/ltc–[Te–O]_ltc/crd) are mainly evident. The O···O contacts were found as the most pronounced interactions (38.6 % of the overall HS) in ZrTe₂O₆Cl, followed by Zr···O/O···Zr (18.4 % of the overall HS) and Te···O/O···Te (15.9 % of the overall HS). Based on the electronic (UV–<em>vis</em>) spectrum, ZrTe₂O₆Cl was found to absorb the most strongly in the energy region between 200 nm and 240 nm. A detailed thermal decomposition mechanism showed that the compound under investigation is stable up to 200 °C, where after its degradation proceeds as a stepwise reaction.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141869"},"PeriodicalIF":4.0,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143529802","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, DFT analysis, and molecular docking of pyrazole derivatives as targeted inhibitors of PI3K/AKT and JAK/STAT pathways in lung cancer cells","authors":"Heba K. Abd El-Mawgoud ,&nbsp;Ahmed A. Abd-Rabou ,&nbsp;Mohamed A. El-Atawy ,&nbsp;Hoda A. Ahmed ,&nbsp;Eman Mansour","doi":"10.1016/j.molstruc.2025.141875","DOIUrl":"10.1016/j.molstruc.2025.141875","url":null,"abstract":"<div><div>Cancer is one of the most prevalent causes of death. Lung cancer is the primary cause of cancer-related mortality worldwide. Chemotherapy is one of the cornerstones of cancer treatment. Among the adverse effects of many anticancer drugs currently available on the market are decreased targetability and drug resistance. Therefore, we urgently need to create novel, focused anticancer medications. Because pyrazoles have several sites for alteration, they offer the flexibility to design and construct structural analogs of biomedical interest. In this study, pyrazole-based analogs <strong>3a</strong>-<strong>b, 5a</strong>-<strong>b, 7a</strong>-<strong>b, 9a</strong>-<strong>b, 10a</strong>-<strong>b, 12a</strong>-<strong>b, 13a-b, 14a-b, 15a</strong>-<strong>b</strong> and <strong>17a</strong>-<strong>b</strong> were synthesized and characterized through various spectrum analyses. The MTT technique evaluated all produced compounds using the human lung cancer cell line (A549). Compounds <strong>7a</strong> and <strong>14a</strong> showed the highest cytotoxicity against A549 cells, recording IC₅₀ values equal to 8.557 μg/mL and 8.656 μg/mL, respectively, versus Ruxolitinib (Ruxo) (IC₅₀ = 11.875 μg/mL).</div><div>Additionally, DFT calculations revealed smaller energy gaps (ΔE), enhanced electrophilicity (ω), and greater softness (σ) for <strong>7a</strong> and <strong>14a</strong> compared to the reference drug, which is consistent with their increased reactivity and better interaction with biological targets. Also, compounds <strong>17a, 17b,</strong> and <strong>15a</strong> showed high cytotoxicity against A549 cells. The lack of selectivity of chemotherapeutic medications is one of their primary drawbacks, as it may negatively impact healthy cells. Finding chemotherapy that is unique to tumors and has the potential to target cancer cells is therefore necessary. Pyrazole derivatives <strong>7a, 14a, 15a, 17a</strong>, and <strong>17b</strong> were the least cytotoxic to normal WI38 lung cells out of all the chemicals studied. It's fascinating to note that compounds <strong>7a</strong> and <strong>17a</strong> had little effect on normal WI-38 cells while particularly blocking the PI3K/AKT and JAK/STAT pathways in A549 cells. Compounds <strong>7a</strong> and <strong>17a</strong> induced lung cancer cell death by upregulating Bax and Caspase 3, which supported blocking these pathways. Moreover, a molecular docking investigation focused on the JAK/STAT and PI3K/AKT pathways was performed.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141875"},"PeriodicalIF":4.0,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143535069","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Glyoxalase I inhibitors targeting breast cancer-associated endothelial cells: An integrated network pharmacology and experimental investigation","authors":"Honglin Jiang ,&nbsp;Lu Yang ,&nbsp;Qiuyue Sun ,&nbsp;Hui Wang ,&nbsp;Wenna Li ,&nbsp;Zeyu Liu ,&nbsp;Liling Li ,&nbsp;Weina Zhang ,&nbsp;Qiaoli Zhang ,&nbsp;Jinchang Huang ,&nbsp;Yuxiang Wan","doi":"10.1016/j.molstruc.2025.141868","DOIUrl":"10.1016/j.molstruc.2025.141868","url":null,"abstract":"<div><h3>Background</h3><div>Angiogenesis significantly contributes to breast cancer progression. While glyoxalase I (GLO1) has been extensively studied in endothelial cells related to cardiovascular and metabolic diseases, its role in breast cancer-associated endothelial cells (BCECs) remains unclear. Moreover, Additionally, a comprehensive analysis of GLO1 inhibitors is lacking. This study aims to systematically evaluate the pharmacological profiles of GLO1 inhibitors, identify those with potential effects on BCECs, and validate these findings experimentally.</div></div><div><h3>Materials and methods</h3><div>Seventeen GLO1 inhibitors were analyzed using SwissADME and pkCSM for their pharmacological profiles. Target identification employed SwissTargetPrediction and SuperPred, and intersected with differentially expressed genes (DEGs) from the GSE80506 dataset to construct a BCECs-relevant target network. This network underwent enrichment analysis, expression correlation analysis, and molecular docking. Experimental validation was conducted using cellular assays and an aortic ring assay in mice.</div></div><div><h3>Results</h3><div>Among 515 targets associated with the 17 GLO1 inhibitors, 36 were linked to BCECs regulation. Enrichment analysis highlighted the cell cycle as a pivotal pathway, with key targets including CCNA2, CCNE1, CDC25A, CDC25B, CDK6, CHEK1, PLK1, and TTK. Molecular docking indicated that <em>Glyoxalase I inhibitor 6</em> plays a significant role in regulating these targets. Experimental assays demonstrated that this inhibitor arrested cells in the G0/G1 phase by modulating CCNA2 and CCNE1, suppressed BCECs proliferation, migration, and angiogenesis, and promoted cell death.</div></div><div><h3>Conclusions</h3><div>GLO1 inhibitors exhibit significant regulatory effects on BCECs. Notably, <em>Glyoxalase I inhibitor 6</em> effectively inhibits cell cycle progression, proliferation, migration, and angiogenesis in these cells, suggesting a promising therapeutic approach for targeting tumor-associated endothelial cells in breast cancer.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141868"},"PeriodicalIF":4.0,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143526547","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Screening of phenolic antibacterial compounds for the prevention of biofouling","authors":"Carita Sallomy ,&nbsp;Fareeha Kayani ,&nbsp;Ari Ora ,&nbsp;Tiina Rissanen ,&nbsp;Juri Timonen ,&nbsp;Jenni Korhonen ,&nbsp;Mari Kallioinen-Mänttäri ,&nbsp;Maija Lahtela-Kakkonen ,&nbsp;Tuomo Laitinen","doi":"10.1016/j.molstruc.2025.141774","DOIUrl":"10.1016/j.molstruc.2025.141774","url":null,"abstract":"<div><div>Various natural phenolic compounds with antibacterial properties hold potential for preventing the undesired formation of bacterial biofilms, such as those occurring on water treatment membranes. In this study, we conducted computational shape-based similarity and pharmacophore-based virtual screenings to identify potential antimicrobial phenolic compounds from a large database of natural compounds. The aim was to discover naturally occurring phenolics that could serve as eco-friendly and cost-effective strategies to prevent biofouling on filtration membranes. The virtual screening was applied to identify antibacterial compounds. Compounds from the screening were validated through experimental antibacterial studies against <em>Escherichia coli</em> (<em>E. coli</em>) and <em>Staphylococcus aureus</em> (<em>S. aureus</em>). Notably, three compounds—baicalein, piceatannol and methyl gallate exhibited antibacterial activity against both <em>E. coli</em> and <em>S. aureus</em>. In addition, a new compound ([2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-(4-hydroxyphenyl)-4-oxo-4H-furo[2,3-h]chromen-9-yl]acetic acid) was identified as having antibacterial activity. Additionally, we prepared extracts from pine needles, a potential source of industrial by-products, and examined their antibacterial effects.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141774"},"PeriodicalIF":4.0,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143479247","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A novel cucurbit[7]uril-based supramolecular fluorescent probe for the visual and quantitative detection of cyanide","authors":"Xueyang Xu,&nbsp;Qingyuan Jiang,&nbsp;Qinghong Bai,&nbsp;Yan Sun,&nbsp;Xutao Ding,&nbsp;Dingwu Pan,&nbsp;Xi Zeng,&nbsp;Zhu Tao,&nbsp;Xin Xiao","doi":"10.1016/j.molstruc.2025.141864","DOIUrl":"10.1016/j.molstruc.2025.141864","url":null,"abstract":"<div><div>Cyanide is a matter with high toxicity. Cyanide abuse and illegal industrial cyanide-containing waste-water discharge cause huge damage to human health and living environment of human beings. Therefore, it is urgently important to find an accessible and effective method for monitoring and detecting cyanide. Herein, we developed a novel water-soluble supramolecular fluorescent probe, CQU@Q[7], to detect cyanide ion (CN⁻). This probe was constructed by assembly of host-guest interaction between cucurbit[7]uril (Q[7]) and quinoline derivative (CQU). The fluorescence intensity of CQU@Q[7] was almost unchanged in the presence of tested anions, and gradually quenched only upon addition of CN⁻with fluorescence intensity decreasing from 906.16 a.u. to 112.47 a.u.. The limit of detection of CN⁻ is 0.145 µM. Moreover, a stable complex between CQU@Q[7] and CN⁻ was formed in 25 s. The probe's color in solution changes from yellow to brown and finally to burgundy under daylight with increasing amounts of CN⁻. The fluorescent probe reported here was applied to determine CN⁻ in actual water samples with recovery rates of 98.3 %-105.8 % and less than 2 % RSD, and was made into a portal test strips which enable facile detection of CN⁻.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141864"},"PeriodicalIF":4.0,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143519660","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Achieving the rapid and cyclic detection of nerve agent mimic with a reversible colorimetric and ratiometric fluorescent probe","authors":"Yaning Wang,&nbsp;Junyu Ren,&nbsp;Rongjin Zeng,&nbsp;Fenmin Cheng,&nbsp;Yuanqiang Hao,&nbsp;Shu Chen,&nbsp;Peisheng Zhang","doi":"10.1016/j.molstruc.2025.141867","DOIUrl":"10.1016/j.molstruc.2025.141867","url":null,"abstract":"<div><div>The rational development of a versatile tool capable of rapid and cyclic detection of nerve agents is of great significance due to their extreme toxicity. Herein, we report a reversible colorimetric and ratiometric fluorescent probe (<strong>DMC-Py</strong>) for rapid and cyclic detection of nerve agent mimic (diethyl chlorophosphate, DCP) base on intramolecular charge transfer (ICT) mechanism. When exposed to DCP, the pyridine unit of <strong>DMC-Py</strong> is quickly converted to pyridinium salt (&lt;7 s); meanwhile, the toxic DCP is simultaneously transformed into non-toxic neutral phosphate ester, accompanying by a rapid color change from light green to dark yellow, and fluorescence change from cyan to orange red because of the enhancement of the ICT effect. The probe exhibits high sensitivity and specificity in solution. For DCP vapour detection, the filter paper shows a distinct color transition, precisely quantifiable via a smartphone application. A linear correlation between the R/G ratio and 0 <strong>–</strong> 10.24 ppm DCP has been established, vividly illustrating its potential for field applications. The addition of triethylamine to the corresponding <strong>DMC-PyH</strong> product can regenerate the original <strong>DMC-Py</strong>. Alternate exposure of <strong>DMC-Py</strong> to DCP and triethylamine can induce the color and dual-emission changes in both solution phase and filter paper, thereby achieving the reversibility of the probe. This strategy provides a critical framework for rationally designing reversible ratiometric fluorescent probes for cyclic detection of nerve agents.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141867"},"PeriodicalIF":4.0,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143526548","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A hexanuclear titanium-oxo cluster with both photoprotection and antioxidant properties","authors":"Jia-Ning Wang ,&nbsp;Chuan-Qi Shen ,&nbsp;Jin Liu ,&nbsp;Zi-Ang Nan ,&nbsp;Qing Li ,&nbsp;You-Gui Huang","doi":"10.1016/j.molstruc.2025.141860","DOIUrl":"10.1016/j.molstruc.2025.141860","url":null,"abstract":"<div><div>Two hexanuclear titanium-oxo clusters, [Ti₆O₆(OⁱPr)₆L¹₆]·2CH₃CN (<strong>1</strong>) and [Ti₆O₄(OⁱPr)₁₀(OⁱPrL²)₂L²₂] (<strong>2</strong>), were synthesized via solvothermal reactions (HL¹ = o-nitrobenzoic acid and H₂L² = 1,3-bisbenzyl-2-oxoimidazolidine-4,5-dicarboxylic acid). Compound <strong>1</strong> is a cluster with an octahedral {Ti₆O₆} core, while compound <strong>2</strong> features as a cluster with chair-shaped {Ti₆O₄} core. Both the compounds show strong UV absorptions, but their activities to radicals including 2,2-diphenylpicrylhydrazyl (DPPH), hydroxyl, and azinobis-(3-ethylbenzthiazoline-6-sulphonate) (ABTS) are significantly different. In contrast to the silence of all of the three radicals to compound <strong>1</strong>, compound <strong>2</strong> is able to efficiently scavenge all of them. This obvious difference is attributed to that compound <strong>2</strong> shows higher reducibility, which is probably intrinsically related to electronic donating ligands L² and OⁱPrL². The coexistence of strong UV absorption and great antioxidant activity enables compound <strong>2</strong> to protect skin against photoaging and enhance skin health effectively. These results indicate titanium-oxo clusters bearing redox active ligands are potential for next-generation skincare products.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141860"},"PeriodicalIF":4.0,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143511783","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A computational study of planar tetracoordinated carbon species CAl4X5 (X = Te, Po) with One X–X Bond","authors":"Ya-Xuan Cheng ,&nbsp;Mesías Orozco-Ic ,&nbsp;Jin-Chang Guo","doi":"10.1016/j.molstruc.2025.141827","DOIUrl":"10.1016/j.molstruc.2025.141827","url":null,"abstract":"<div><div>Planar tetracoordinate carbon (ptC) species have attracted widespread attention and research interest, due to their unique electronic structures and exotic properties. Here, we report the ptC CAl₄X₅ (X = Te, Po) species with one novel X–X bond. CAl₄X₅ (X = Te, Po) have one trapezoid-like CAl₄ core, surrounded by one X₂ and three X bridges. Density functional theory (DFT) isomeric searches and high-level CCSD(T) calculations reveal that the ptC CAl₄X₅ (X = Te, Po) species are the global minima (GMs) on their potential energy surfaces. Born–Oppenheimer molecular dynamics (BOMD) simulations indicate that the ptC structures of CAl₄X₅ (X = Te, Po) are robust. Bonding analyses reveal that one delocalized π and three σ bonds are responsible for the CAl₄ core, which seems to endow these ptC systems 2π+6σ aromaticity. However, the non-squaring of the CAl₄ structure and the ionization of the C–Al bonds significantly weaken the aromaticity of CAl₄X₅ (X = Te, Po). Interestingly, one localized X–X σ bond makes them the unique ptC systems. The ptC CAl₄X₅ (X = Te, Po) species containing one Te–Te/Po–Po bond may be characterized experimentally to further enrich the ptC chemistry.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141827"},"PeriodicalIF":4.0,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143474131","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Hydrazone-bridged 5-nitrofuran and piperidine/piperazine derivatives: Synthesis, DFT studies, and evaluation of anticancer and antimicrobial activity","authors":"Turgut Şimşek ,&nbsp;Esma Özcan ,&nbsp;Yasin Çetinkaya ,&nbsp;Ivana Aleksic ,&nbsp;Sanja Skaro Bogojevic ,&nbsp;Jasmina Nikodinovic-Runic ,&nbsp;Miyase Gözde Gündüz ,&nbsp;Şengül Dilem Doğan","doi":"10.1016/j.molstruc.2025.141863","DOIUrl":"10.1016/j.molstruc.2025.141863","url":null,"abstract":"<div><div>In the present study, we designed eleven novel compounds (<strong>PNH1</strong>-<strong>PNH11</strong>) by combining three pharmacophores, namely piperidine/piperazine, 5-nitrofuran, and hydrazone, that were frequently reported in the chemical structures of antimicrobial and anticancer agents. The target compounds were obtained by reacting 5-nitrofuran-2-carbaldehyde and in-house synthesized hydrazide derivatives carrying piperidine/piperazine moiety. After confirming the proposed structures by various spectral techniques, <strong>PNH1</strong>-<strong>PNH11</strong> were tested for their anticancer and antimicrobial activities. Based on the biological data obtained, <strong>PNH4</strong> ((<em>E</em>)-4-(4-(4-methoxyphenyl)piperazin-1-yl)-<em>N</em>'-((5-nitrofuran-2-yl)methylene)benzohydrazide) appeared to be the most attractive derivative in this series as an effective cytotoxic agent with concurrent antibacterial activity. Molecular docking studies within nitroreductase were applied to support the antibacterial activity mechanism of <strong>PNH4</strong> and to explain its superior activity compared to the other synthesized compounds. Furthermore, natural bond orbital (NBO) analysis, potential energy surface (PES) scanning investigations, HOMO-LUMO energies, and molecular electrostatic potential (MEP) and contour maps calculations were carried out to gain insights into the structural properties, chemical reactivity, and stability of the most active compound using density functional theory (DFT) at the B3LYP functional using basis set 6–31G(d,p).</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141863"},"PeriodicalIF":4.0,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143551300","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Photocatalytic degradation of eosin yellow and quinaldine red under visible light irradiation by magnetite nanoparticles","authors":"Thandi B. Mbuyazi,&nbsp;Peter A. Ajibade","doi":"10.1016/j.molstruc.2025.141862","DOIUrl":"10.1016/j.molstruc.2025.141862","url":null,"abstract":"<div><div>Magnetite nanoparticles were prepared by co-precipitation at three different temperatures and used as photocatalysts for the degradation of eosin yellow (EY) and quinaldine red (QR) under visible light irradiation. Powder X-ray diffraction confirmed the cubic spinel crystalline structure of iron oxide (Fe₃O₄). HRTEM images showed Fe₃O₄ nanoparticles with mean particle sizes of 10.6–12.9 nm. The energy bandgaps of the magnetite nanoparticles obtained from Tauc plots are in the range 2.96–3.36 eV. The photocatalytic degradation of eosin yellow by the Fe₃O₄–<strong>1</strong> nanoparticle shows a maximum efficiency of 89.8%, while Fe₃O₄–<strong>2</strong> degraded 85.9% of quinaldine red after 180 min. Optimal photocatalytic degradation was obtained using 1.2 mg L⁻¹ with pH 4 being the best for eosin yellow and pH 9 is optimum for quinaldine red degradation. The photostability and reusability of the as-prepared magnetite nanoparticles were examined over four consecutive cycles, which indicate that the degradation efficiency was reduced by 0.11–17.06%. The good photoactivity and photostability under visible light make the system suitable for practical use in the wastewater treatment industries.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141862"},"PeriodicalIF":4.0,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143511785","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}