Journal of Sulfur Chemistry最新文献_第4页

Investigation of synthesis, spectroscopic characterization, crystal structure, and computational studies of 3-(4-(dimethylamino)phenyl)-1,5-di(thiophen-2- yl)pentane-1,5-dione as potent against Cathepsin S 抗组织蛋白酶S的3-（4-（二甲氨基）苯基）-1,5-二（噻吩-2-基）戊烷-1,5-二酮的合成、光谱表征、晶体结构和计算研究

IF 2.1 3区化学

Journal of Sulfur Chemistry Pub Date : 2025-01-02 DOI: 10.1080/17415993.2024.2407879

Walid Sharmoukh , Atazaz Ahsin , Subramani Karthikeyan , Shaaban K. Mohamed , Islam S. Marae , Etify A. Bakhite , Abdelhamid A. E. Soliman , Maha G. M. Gahtan , Hatem A. Abuelizz , Rashad Al-Salahi , Joel T. Mague , Youness El Bakri

{"title":"Investigation of synthesis, spectroscopic characterization, crystal structure, and computational studies of 3-(4-(dimethylamino)phenyl)-1,5-di(thiophen-2- yl)pentane-1,5-dione as potent against Cathepsin S","authors":"Walid Sharmoukh , Atazaz Ahsin , Subramani Karthikeyan , Shaaban K. Mohamed , Islam S. Marae , Etify A. Bakhite , Abdelhamid A. E. Soliman , Maha G. M. Gahtan , Hatem A. Abuelizz , Rashad Al-Salahi , Joel T. Mague , Youness El Bakri","doi":"10.1080/17415993.2024.2407879","DOIUrl":"10.1080/17415993.2024.2407879","url":null,"abstract":"<div><div>The chief purpose of this work was to synthesize and characterize 3-(4-(dimethylamino)phenyl)-1,5-di(thiophen-2-yl)pentane-1,5-dione (<strong>4</strong>) whose structure was subsequently confirmed by single-crystal X-ray analysis. This molecule adopts a conformation approximating a three-bladed fan. In the crystal, C–H···O and C–H···S hydrogen bonds, together with C–H···π(ring) interactions form corrugated layers parallel to the <em>bc</em> plane. Electronic structure calculations were performed at the ωB97xd/def2tzvp level to explore the reactivity and topology of the molecule. Quantum theory of atoms in molecule (QTAIM) and NBO studies provide bonding characteristics and the extent of charge transfer with orbital energies computed from FMO theory together with optical and nonlinear optical (NLO) properties. A Hirschfeld surface analysis was performed to explore the nature of interactions in the crystal packing and the dispersion interactions were found to have a significant role in stabilizing the crystal structure. The H···H interactions are the most significant among the intermolecular interactions. Compound <strong>4</strong> was subjected to structural activity relationship analysis and exhibited potency against <em>Cathepsin S</em>. Molecular docking and molecular dynamics analysis were carried out to understand the binding interaction mechanism and stability of <strong>4</strong> in its complex with <em>Cathepsin S</em>.</div></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"46 1","pages":"Pages 55-79"},"PeriodicalIF":2.1,"publicationDate":"2025-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143141860","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Effect of organic acid additives on sulfite oxidation in a calcium-based slurry 有机酸添加剂对钙基浆料中亚硫酸盐氧化的影响

IF 2.1 3区化学

Journal of Sulfur Chemistry Pub Date : 2025-01-02 DOI: 10.1080/17415993.2024.2420794

Ji Eun Jeong , Ji Hyeon Hwang , Chang-Yong Lee

{"title":"Effect of organic acid additives on sulfite oxidation in a calcium-based slurry","authors":"Ji Eun Jeong , Ji Hyeon Hwang , Chang-Yong Lee","doi":"10.1080/17415993.2024.2420794","DOIUrl":"10.1080/17415993.2024.2420794","url":null,"abstract":"<div><div>The forced oxidation of sulfite ions was conducted to obtain high-quality gypsum in the flue gas desulfurization system. The effects of formic, lactic, acrylic, acetic, propionic, and hexanoic acids added to calcium-based slurry on sulfite oxidation were investigated in this study. Sulfite oxidation was inhibited when the pKa value of organic acids was small or the carbon chain was long. In the identical slurry pH 6, the SO<sub>4</sub><sup>2-</sup> fractions of slurries with formic and lactic acids, which have the smallest pK<sub>a</sub> values, were lower than half that of the additive-free slurry. The addition of hexanoic acid with the longest carbon chain showed a similar SO<sub>4</sub><sup>2-</sup> fraction to that of additive-free slurry. These results indicate that the inhibitory effect on sulfite oxidation is more expressed by the acidity of organic acids. The SO<sub>4</sub><sup>2-</sup> fraction in the slurry affects the growth and quality of gypsum crystals. The slurry with acetic acid presented the highest SO<sub>4</sub><sup>2-</sup> fraction and resulted in the formation of high-quality gypsum crystals. The findings of this study can contribute to the selection of organic acid additives with high desulfurization efficiency and the production of high-quality gypsum.</div></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"46 1","pages":"Pages 155-171"},"PeriodicalIF":2.1,"publicationDate":"2025-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142212","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Research on synthesis of imidazopyridine-sulfide-aryl derivatives: copper complex immobilized on Fe3O4 nanoparticles catalyzed one-pot C–H bond sulfenylation of imidazopyridines 咪唑吡啶-硫化物-芳基衍生物的合成研究：纳米Fe3O4固载铜配合物催化咪唑吡啶的一锅C-H键磺化反应

IF 2.1 3区化学

Journal of Sulfur Chemistry Pub Date : 2024-11-01 DOI: 10.1080/17415993.2024.2402855

Lin Chen

引用次数: 0

A green and efficient synthesis of alkyl 2-((5-hydroxy-1H-pyrazole-4-carbonothioyl)thio)acetates via a one-pot, solvent-free reaction 通过单锅无溶剂反应绿色高效合成 2-((5-羟基-1H-吡唑-4-硫代甲酰)硫代)乙酸烷基酯

IF 2.1 3区化学

Journal of Sulfur Chemistry Pub Date : 2024-11-01 DOI: 10.1080/17415993.2024.2401861

Seyedeh Reyhaneh Samaei , Farough Nasiri

引用次数: 0

Chemical, antimicrobial, antioxidant, and molecular dynamic studies of spiro[chromane-3',2''-thiopyran]-4'-one 1''-oxide and spiro[chromane-3',2''-thiopyran]-4'-one 1'',1''-dioxide 螺[色烷-3',2''-噻喃]-4'-酮 1''-氧化物和螺[色烷-3',2''-噻喃]-4'-酮 1'',1''-二氧化物的化学、抗菌、抗氧化和分子动力学研究

IF 2.1 3区化学

Journal of Sulfur Chemistry Pub Date : 2024-11-01 DOI: 10.1080/17415993.2024.2391053

Tamer El Malah , I. S. Abd-Elsalam , Alaa M. Saleh , Ahmed A. El-Rashedy , Mohamed I. Hegab

{"title":"Chemical, antimicrobial, antioxidant, and molecular dynamic studies of spiro[chromane-3',2''-thiopyran]-4'-one 1''-oxide and spiro[chromane-3',2''-thiopyran]-4'-one 1'',1''-dioxide","authors":"Tamer El Malah , I. S. Abd-Elsalam , Alaa M. Saleh , Ahmed A. El-Rashedy , Mohamed I. Hegab","doi":"10.1080/17415993.2024.2391053","DOIUrl":"10.1080/17415993.2024.2391053","url":null,"abstract":"<div><div>Some of spiro[chromane-3',2''-thiopyran]-4'-ones were oxidized <em>via m</em>-chloroperbenzoic acid and/or hydrogen peroxide to afford the corresponding nine spiro[chromane-3',2''-thiopyran]-4'-one 1''-oxides and three spiro[chromane-3',2''-thiopyran]-4'-one 1'',1''-dioxides, which were confirmed by spectral data (IR, <sup>1</sup>H NMR, <sup>13</sup>C NMR, MS-ESI, and MS-EI). Whereas, the yield of oxidation using hydrogen peroxide is higher than that of oxidation using <em>m</em>-chloroperbenzoic acid. Moreover, Gram-negative bacteria (<em>Escherichia coli</em> ATCC 25922), and Gram-positive bacteria (<em>Staphylococcus aureus</em> ATCC 6538) were adopted to test the antimicrobial activity of 12 newly synthesized compounds (<strong>7a, 8a-c, 9a, 10a-c, 11a, 12a-c)</strong>. The three sulfoxide derivatives <strong>8b</strong>, <strong>10b</strong>, and <strong>10c</strong> showed antimicrobial activity. Also, antioxidant activity was evaluated for the newly synthesized compounds and shows that, all newly synthesized compounds (<strong>7a, 8a-c, 9a, 10a-c, 11a, 12a-c)</strong> have antioxidant activity. Molecular dynamic and system stability, Binding interaction mechanism based on binding free energy calculation, Identification of the critical residues responsible for ligands binding, Ligand–residue interaction network profiles, and In silico ADMET properties prediction were studied for the new compounds. The results of molecular dynamic studies were consistent with the <em>in vitro</em> antibacterial and antioxidant activity.</div></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"45 6","pages":"Pages 850-874"},"PeriodicalIF":2.1,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142266995","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Vachelia nilotica seed-mediated green synthesis of sulfur nanoparticles (SNPs) and evaluation of anticancer & antifungal activities 黑麦草种子介导的硫纳米粒子（SNPs）绿色合成及其抗癌和抗真菌活性评估

IF 2.1 3区化学

Journal of Sulfur Chemistry Pub Date : 2024-11-01 DOI: 10.1080/17415993.2024.2393391

Pradeep Deshmukh , Yogesh Biradar , Dnyaneshwar Wankhede , Vikas Ragole , Sonaji Gayakwad , Kailas Kadam

{"title":"Vachelia nilotica seed-mediated green synthesis of sulfur nanoparticles (SNPs) and evaluation of anticancer & antifungal activities","authors":"Pradeep Deshmukh , Yogesh Biradar , Dnyaneshwar Wankhede , Vikas Ragole , Sonaji Gayakwad , Kailas Kadam","doi":"10.1080/17415993.2024.2393391","DOIUrl":"10.1080/17415993.2024.2393391","url":null,"abstract":"<div><div>Sulfur nanoparticles (SNPs) have been successfully synthesized by applying <em>Vachelia nilotica</em> seed extract as a bioactive aqueous material by a disproportionation reaction of sodium thiosulfate pentahydrate (Na<sub>2</sub>S<sub>2</sub>O<sub>3</sub><sup>.</sup>5H<sub>2</sub>O) with a 10% hydrochloric acid (HCl) at room temperature. The synthesized SNPs were characterized by UV–Visible, Fourier Transform Infrared (FTIR) spectroscopy, Scanning Electron Microscopy (SEM), Transmission Electron Microscopy (TEM), Energy-Dispersive X-ray Spectroscopy (EDS), and X-ray Diffraction (XRD) techniques. The usual size of SNPs was determined by an XRD study and calculated with the Debye–Scherrer formula. The SNPs are crystalline with a calculated average size of 45 nm. The SEM and TEM analyses revealed spherical shape and size around 55 nm of SNPs. The synthesized SNPs were screened for their antifungal activity against <em>M. furfur</em> species and for anticancer activities against <em>(MCF-7, HepG2)</em> cell lines. The obtained results suggested towards moderate to good antifungal and excellent anticancer activities.</div></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"45 6","pages":"Pages 1053-1066"},"PeriodicalIF":2.1,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142209379","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Ultrasound assisted solvent-free approach for the synthesis of 4-thiazolidinone derivatives 超声辅助无溶剂方法合成 4-噻唑烷酮衍生物

IF 2.1 3区化学

Journal of Sulfur Chemistry Pub Date : 2024-11-01 DOI: 10.1080/17415993.2024.2395936

Simranpreet K. Wahan , Pooja A. Chawla , Rupesh Kumar , Nitin Tandon , Gaurav Bhargava

引用次数: 0

Insights into the adsorption of thiophene and fluorinated-thiophenes on the Mg4O4 cluster: a quantum chemical investigation 噻吩和氟化噻吩在 Mg4O4 团簇上的吸附洞察：量子化学研究

IF 2.1 3区化学

Journal of Sulfur Chemistry Pub Date : 2024-11-01 DOI: 10.1080/17415993.2024.2396498

Reza Ghiasi , Nahid Shajari

{"title":"Insights into the adsorption of thiophene and fluorinated-thiophenes on the Mg4O4 cluster: a quantum chemical investigation","authors":"Reza Ghiasi , Nahid Shajari","doi":"10.1080/17415993.2024.2396498","DOIUrl":"10.1080/17415993.2024.2396498","url":null,"abstract":"<div><div>In this work, the adsorption of thiophene on the Mg<sub>4</sub>O<sub>4</sub> cluster was examined at the LC-ωPBE/6-311G(d,p) level of theory. The influence of replacing hydrogen atoms of thiophene with fluorine atoms was considered. The comparison of relative stabilities of possible isomers indicated most stable isomers were 3-FT … Mg<sub>4</sub>O<sub>4</sub>, 3,4-DFT … Mg<sub>4</sub>O<sub>4</sub>, 2,3,4-TFT … Mg<sub>4</sub>O<sub>4</sub> structures in the mono, di and tri-fluorinated thiophenes, respectively. Corrected adsorption energy and thermodynamic parameter values of these systems were evaluated and the substituent effect on the adsorption was explored. 2-FT … Mg<sub>4</sub>O<sub>4</sub>, 3,4-DFT … Mg<sub>4</sub>O<sub>4</sub>, 2,3,4-TFT … Mg<sub>4</sub>O<sub>4</sub> structures indicated the most significant adsorptions in the mono, di and tri-fluorinated thiophenes, respectively. Electrophilicity-based charge transfer (ECT) was employed to illustrate charge transfer between aromatic systems and the Mg<sub>4</sub>O<sub>4</sub> cluster. Quantum theory of atoms in molecule (QTAIM) and interaction region indicator (IRI) were used to deeply investigate two fragments.</div></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"45 6","pages":"Pages 1037-1052"},"PeriodicalIF":2.1,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142266996","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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 Fe3O4@Dop-Triazine-CuCl2 as a novel and green nanocatalyst for C–Se coupling reaction of heterocyclic compounds 新型绿色纳米催化剂Fe3O4@Dop-Triazine-CuCl2在杂环化合物C-Se偶联反应中的构建

IF 2.1 3区化学

Journal of Sulfur Chemistry Pub Date : 2024-11-01 DOI: 10.1080/17415993.2024.2404628

Yuxuan Lou , Jinwang Feng

{"title":"Construction of Fe3O4@Dop-Triazine-CuCl2 as a novel and green nanocatalyst for C–Se coupling reaction of heterocyclic compounds","authors":"Yuxuan Lou , Jinwang Feng","doi":"10.1080/17415993.2024.2404628","DOIUrl":"10.1080/17415993.2024.2404628","url":null,"abstract":"<div><div>In this research, we first fabricated Fe<sub>3</sub>O<sub>4</sub>@Dop-Triazine-CuCl2 nanocatalyst by simple method, then its catalytic activity was investigated in the preparation of various derivatives of aryl-heteroaryl and di-heteroaryl selenides through C–Se coupling reactions of aryl iodides with powder selenium and various derivatives of heterocyclic compounds (with active C–H bonds). The catalyst exhibited spherical morphology with a diameter of approximately 20–30 nm and a magnetic saturation moment of 50.032 emu/g. The hydrocarbon content was measured to be around 12% by weight. In this method, a wide range of aryl-heteroaryl and di-heteroaryl selenides (36 examples) were synthesized with high yields (85–97%) using catalytic amount of the Fe<sub>3</sub>O<sub>4</sub>@Dop-Triazine-CuCl2 nanomaterial in the presence of KHCO<sub>3</sub> in [BMIM]PF6 as solvent. This method has several remarkable features, which can be mentioned as follows: the synthesis of aryl-heteroaryl and di-heteroaryl selenide derivatives with high yields, performing the reactions in a suitable time (4 h), the applicability of this catalytic system for a wide range of substrates, the use of ionic liquid as solvent, high efficiency of Fe<sub>3</sub>O<sub>4</sub>@Dop-Triazine-CuCl<sub>2</sub> catalyst, simple separation and high reusability of nanocatalyst.</div></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"45 6","pages":"Pages 1007-1036"},"PeriodicalIF":2.1,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143105140","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Hydrogen-bonded organic framework-sulfur composite for high performance lithium–sulfur batteries 高性能锂硫电池用氢键有机骨架硫复合材料

IF 2.1 3区化学

Journal of Sulfur Chemistry Pub Date : 2024-11-01 DOI: 10.1080/17415993.2024.2394130

Huiduan Chen , Xuran Li , Feng Gao , Yixin Wei , Zihang Guo , Rongzhi Yan , Kechun Quan , Chenyuan Li , Jindan Zhang , Mengqi Zhu

{"title":"Hydrogen-bonded organic framework-sulfur composite for high performance lithium–sulfur batteries","authors":"Huiduan Chen , Xuran Li , Feng Gao , Yixin Wei , Zihang Guo , Rongzhi Yan , Kechun Quan , Chenyuan Li , Jindan Zhang , Mengqi Zhu","doi":"10.1080/17415993.2024.2394130","DOIUrl":"10.1080/17415993.2024.2394130","url":null,"abstract":"<div><div>With the rapid development of energy storage devices, lithium–sulfur batteries are considered as one of the promising candidates due to their high energy density (2600 Wh Kg<sup>−1</sup>) and low cost of sulfur. Despite these advantages, the application of lithium–sulfur batteries is limited by many issues, such as the shuttle effect of polysulfide and slow redox reactions. In this paper, hydrogen-bonded organic frameworks (HOFs) materials are chosen for the first time to improve the performance of sulfur cathodes by exploiting their unique properties. Thanks to the abundant hydrogen bond of HOFs materials, which can interact with lithium polysulfide, this S-HOF composite can inhibit the shuttle of polysulfide and enhance the transformation of polysulfide. As a result, the HOF-S composite has a high initial capacity of 1100 mAh g<sup>−1</sup> at 0.1 C and 530 mAh g<sup>−1</sup> at 1 C.</div></div><div><div>In this paper, hydrogen-bonded organic frameworks (HOFs) materials are chosen for the first time to improve the performance of sulfur cathodes. In the S-HOF, abundant hydrogen bond sites can interact with lithium polysulfide to inhibit the shuttle of polysulfide and accelerate the redox conversion of polysulfide. Therefore, the S-HOF composite has higher capacity and cycle stability. The initial capacity of the S-HOF composite is 1100 mAh g<sup>–1</sup> at 0.1 C and 530 mAh g<sup>–1</sup> at 1 C.</div></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"45 6","pages":"Pages 1082-1094"},"PeriodicalIF":2.1,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143105141","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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