The threat of infectious diseases to human health is still increasing today. It is difficult to treat microbial infections successfully because microorganisms are resistant to antimicrobial drugs, which increases the mortality rate in cases with comorbidities. The discovery of new therapeutic drugs to treat microbial infections has become increasingly important in recent years. In this study, based on the antimicrobial activities of benzothiazoles and hydrazones, 4-[((5-chlorobenzothiazole/benzothiazol-2-yl)thio)methyl]-N’-(alkyl/arylmethylene)benzohydrazide derivatives (3a–3j) was synthesized, and the antimicrobial activity was evaluated against various microorganisms. IR, MS,1H-NMR, and 13C-NMR spectroscopic techniques were used to clarify the structures of the compounds. The tested compounds exhibited weak activity against gram-positive and gram-negative bacteria as well as fungi. The cytotoxic activities of the compounds were also investigated on the NIH/3T3 healthy cell line and the A549 tumor cell line, and it was determined that compound 3g showed the highest cytotoxic activity against A549 cells. Molecular docking studies demonstrated favorable binding affinities of these derivatives with bacterial DNA gyrase B (GyrB) and topoisomerase IV (ParE) subunits, suggesting their mechanism of antibacterial action. Additionally, in silico pharmacokinetic analysis using predicted promising drug-like properties, despite some compounds exhibiting limited water solubility.
今天，传染病对人类健康的威胁仍在增加。由于微生物对抗微生物药物具有耐药性，因此很难成功治疗微生物感染，这增加了有合并症病例的死亡率。近年来，发现治疗微生物感染的新药物变得越来越重要。本研究基于苯并噻唑和腙类化合物的抑菌活性，合成了4-[（（5-氯苯并噻唑/苯并噻唑-2-基）硫代）甲基]- n ' -（烷基/芳基亚甲基）苯并肼衍生物（3a-3j），并对其对多种微生物的抑菌活性进行了评价。采用IR、MS、1H-NMR和13C-NMR等光谱技术对化合物的结构进行了分析。所测试的化合物对革兰氏阳性和革兰氏阴性细菌以及真菌表现出弱活性。对NIH/3T3健康细胞株和A549肿瘤细胞株的细胞毒活性进行了研究，发现化合物3g对A549细胞的细胞毒活性最高。分子对接研究表明，这些衍生物与细菌DNA回转酶B （GyrB）和拓扑异构酶IV （ParE）亚基具有良好的结合亲和力，提示其抗菌作用机制。此外，尽管一些化合物表现出有限的水溶性，但计算机药代动力学分析预测了有希望的药物样性质。
{"title":"New benzothiazole-hydrazone derivatives: Antimicrobial and cytotoxic evaluation","authors":"Yonca Baz (Formal analysis Investigation Methodology Writing – original draft) , Erol Akgün (Data curation Software Writing – original draft) , Meral Yılmaz Cankılıç (Data curation Methodology) , Derya Osmaniye (Data curation Methodology) , Leyla Yurttaş (Conceptualization Project administration Writing – review & editing)","doi":"10.1080/10426507.2025.2546144","DOIUrl":"10.1080/10426507.2025.2546144","url":null,"abstract":"<div><div>The threat of infectious diseases to human health is still increasing today. It is difficult to treat microbial infections successfully because microorganisms are resistant to antimicrobial drugs, which increases the mortality rate in cases with comorbidities. The discovery of new therapeutic drugs to treat microbial infections has become increasingly important in recent years. In this study, based on the antimicrobial activities of benzothiazoles and hydrazones, 4-[((5-chlorobenzothiazole/benzothiazol-2-yl)thio)methyl]-<em>N</em>’-(alkyl/arylmethylene)benzohydrazide derivatives (<strong>3a–3j</strong>) was synthesized, and the antimicrobial activity was evaluated against various microorganisms. IR, MS,<sup>1</sup>H-NMR, and <sup>13</sup>C-NMR spectroscopic techniques were used to clarify the structures of the compounds. The tested compounds exhibited weak activity against gram-positive and gram-negative bacteria as well as fungi. The cytotoxic activities of the compounds were also investigated on the NIH/3T3 healthy cell line and the A549 tumor cell line, and it was determined that compound <strong>3g</strong> showed the highest cytotoxic activity against A549 cells. Molecular docking studies demonstrated favorable binding affinities of these derivatives with bacterial DNA gyrase B (GyrB) and topoisomerase IV (ParE) subunits, suggesting their mechanism of antibacterial action. Additionally, in silico pharmacokinetic analysis using predicted promising drug-like properties, despite some compounds exhibiting limited water solubility.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 10","pages":"Pages 763-772"},"PeriodicalIF":1.6,"publicationDate":"2025-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145047844","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}
Pub Date : 2025-08-11DOI: 10.1080/10426507.2025.2546150
Pei Li (Funding acquisition Methodology Project administration Writing – original draft Writing – review & editing) , Xiao-Shuang Ran (Data curation Methodology) , Fan-Miao Zhang (Data curation Methodology) , Qing Liu (Data curation Methodology Software) , Dan Wang (Data curation Methodology Software) , Wen-Ting Mei (Data curation Methodology) , Xiang Wang (Data curation Methodology Project administration)
In this study, a series of novel sulfone derivatives incorporating an 1,3,4-oxadiazole thioether moiety were synthesized from 2-chloro-4-(methylsulfonyl)benzoic acid. The structures of these compounds were characterized using 1H NMR,13C NMR, and HRMS spectroscopy. Bioassay results indicated that the synthesized compounds exhibited moderate to significant in vitro antibacterial activities against Xanthomonas axonopodis pv. citri (Xac) and Wickerhamomyces anomalus (Wa). Notably, compound 5e demonstrated exceptional bioactivities against both Xac and Wa, achieving inhibition rates of 92% and 97% at 200 μg/mL, and 77% and 80% at 100 μg/mL, respectively, which were even better than those of thiodiazole copper. Additionally, the target compounds showed lower in vitro antifungal activities against Penicillium sumatraense (Ps) and Aspergillus fumigatus (Af) at 50 μg/mL, with the inhibition rates of 30–52% and 26–40%, than those of prochloraz. Specifically, compound 5c exhibited moderate antifungal effects against Ps and Af, with inhibition rates of 52% and 40%, respectively. This study provided a practical tool for guiding the design and synthesis of novel and more promising active small molecules of sulfone derivatives incorporating an 1,3,4-oxadiazole thioether moiety for controlling plant bacterial and fungal diseases.
{"title":"Synthesis, identification, antibacterial, and antifungal activity evaluation of sulfone derivatives containing an 1,3,4-oxadiazole thioether moiety","authors":"Pei Li (Funding acquisition Methodology Project administration Writing – original draft Writing – review & editing) , Xiao-Shuang Ran (Data curation Methodology) , Fan-Miao Zhang (Data curation Methodology) , Qing Liu (Data curation Methodology Software) , Dan Wang (Data curation Methodology Software) , Wen-Ting Mei (Data curation Methodology) , Xiang Wang (Data curation Methodology Project administration)","doi":"10.1080/10426507.2025.2546150","DOIUrl":"10.1080/10426507.2025.2546150","url":null,"abstract":"<div><div>In this study, a series of novel sulfone derivatives incorporating an 1,3,4-oxadiazole thioether moiety were synthesized from 2-chloro-4-(methylsulfonyl)benzoic acid. The structures of these compounds were characterized using <sup>1</sup>H NMR,<sup>13</sup>C NMR, and HRMS spectroscopy. Bioassay results indicated that the synthesized compounds exhibited moderate to significant <em>in vitro</em> antibacterial activities against <em>Xanthomonas axonopodis</em> pv. <em>citri</em> (<em>Xac</em>) and <em>Wickerhamomyces anomalus</em> (<em>Wa</em>). Notably, compound <strong>5e</strong> demonstrated exceptional bioactivities against both <em>Xac</em> and <em>Wa</em>, achieving inhibition rates of 92% and 97% at 200 μg/mL, and 77% and 80% at 100 μg/mL, respectively, which were even better than those of thiodiazole copper. Additionally, the target compounds showed lower <em>in vitro</em> antifungal activities against <em>Penicillium sumatraense</em> (<em>Ps</em>) and <em>Aspergillus fumigatus</em> (<em>Af</em>) at 50 μg/mL, with the inhibition rates of 30–52% and 26–40%, than those of prochloraz. Specifically, compound <strong>5c</strong> exhibited moderate antifungal effects against <em>Ps</em> and <em>Af</em>, with inhibition rates of 52% and 40%, respectively. This study provided a practical tool for guiding the design and synthesis of novel and more promising active small molecules of sulfone derivatives incorporating an 1,3,4-oxadiazole thioether moiety for controlling plant bacterial and fungal diseases.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 10","pages":"Pages 785-790"},"PeriodicalIF":1.6,"publicationDate":"2025-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145047846","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}
Pub Date : 2025-08-11DOI: 10.1080/10426507.2025.2543574
Leji Latheef (Data curation Formal analysis Funding acquisition Investigation Methodology Writing – original draft) , K. K. Mohammed Hashim (Data curation Formal analysis Funding acquisition Investigation Validation Writing – original draft) , E. Manoj (Software Writing – review & editing) , M. R. Prathapachandra Kurup (Conceptualization Methodology Supervision Visualization Writing – review & editing)
New cadmium(II) and zinc(II) complexes (1–6) with two NS-donor thiosemicarbazones, HL1 (benzaldehyde-3-hexamethyleneiminyl), HL2 (3-methoxybenzaldehyde-3-hexamethyleneiminyl) and H2L3 (salicylaldehyde-3-tetramethyleneiminyl, an ONS donor) were synthesized using pyridine, γ-picoline, and 2,2′-bipyridine as coligands. Coordination modes were confirmed through elemental analysis, FT-IR, 1H NMR, and UV–vis spectroscopy. Using density functional theoretical (DFT) study, frontier molecular orbital analysis of all the compounds were carried out and the quantum chemical parameters were also calculated. Molecular docking study indicates that compared to the three ligands all the new complexes are having greater binding affinity against the SARS-CoV-2 main protease Mpro. Moreover, the complex 6 is found to have better propensity by the DFT and molecular docking in silico studies.
{"title":"Synthesis, spectral and DFT studies of novel zinc(II) and cadmium(II) chelates of thiosemicarbazone derivatives and their molecular docking with SARS CoV-2 main protease","authors":"Leji Latheef (Data curation Formal analysis Funding acquisition Investigation Methodology Writing – original draft) , K. K. Mohammed Hashim (Data curation Formal analysis Funding acquisition Investigation Validation Writing – original draft) , E. Manoj (Software Writing – review & editing) , M. R. Prathapachandra Kurup (Conceptualization Methodology Supervision Visualization Writing – review & editing)","doi":"10.1080/10426507.2025.2543574","DOIUrl":"10.1080/10426507.2025.2543574","url":null,"abstract":"<div><div>New cadmium(II) and zinc(II) complexes (<strong>1</strong>–<strong>6</strong>) with two NS-donor thiosemicarbazones, HL<sup>1</sup> (benzaldehyde-3-hexamethyleneiminyl), HL<sup>2</sup> (3-methoxybenzaldehyde-3-hexamethyleneiminyl) and H<sub>2</sub>L<sup>3</sup> (salicylaldehyde-3-tetramethyleneiminyl, an ONS donor) were synthesized using pyridine, γ-picoline, and 2,2′-bipyridine as coligands. Coordination modes were confirmed through elemental analysis, FT-IR, <sup>1</sup>H NMR, and UV–vis spectroscopy. Using density functional theoretical (DFT) study, frontier molecular orbital analysis of all the compounds were carried out and the quantum chemical parameters were also calculated. Molecular docking study indicates that compared to the three ligands all the new complexes are having greater binding affinity against the SARS-CoV-2 main protease M<sup>pro</sup>. Moreover, the complex <strong>6</strong> is found to have better propensity by the DFT and molecular docking <em>in silico</em> studies.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 10","pages":"Pages 742-753"},"PeriodicalIF":1.6,"publicationDate":"2025-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145048261","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}
Pub Date : 2025-08-09DOI: 10.1080/10426507.2025.2546145
Xiaoyue Wang (Data curation Formal analysis Visualization Writing – original draft) , Zhengjie Chen (Methodology Supervision Writing – original draft Writing – review & editing) , Wenhui Ma (Software Visualization) , Jianhua Wen (Software Visualization) , Jiahe Tian (Software Visualization)
This study aims to investigate the impact of the caking index of carbon materials on the performance of silicon furnaces, with the ultimate goal of enhancing the sustainable development of the silicon industry. In this study, we collected a substantial dataset from operational silicon plants. Furthermore, we employed exergy analysis and carbon excess factor analysis methodologies to examine how carbon materials with varying caking indices (G = 70–85) influenced the silicon smelting processes of two furnaces (12.5 MVA and 25 MVA). Through comparative analysis, it was found that the fixed carbon utilization rate and exergy efficiency were at their lowest when G was 70.84. As the caking index increased, the performance indicators of the silicon furnace exhibited ongoing optimization. The most favorable caking indices for silicon smelting were G values of 79.32 and 81.47. In this study, when G was > 81.47, the exergy efficiency of the silicon furnace exhibited a downward trend. Additionally, it was observed that the 25 MVA furnace consistently outperformed the 12.5 MVA furnace under identical caking index conditions. The silicon furnace exhibited higher available potential energy in the off-gas within the range of 78 < G < 84. An evaluation of different carbon materials indicated that coal was more advantageous for maintaining a high-temperature environment within the cavity and capturing SiO compared to charcoal and petroleum coke, thus facilitating the acceleration of the endothermic reaction.
{"title":"Influence of coal as the main carbon material on different arc furnace silicon production processes","authors":"Xiaoyue Wang (Data curation Formal analysis Visualization Writing – original draft) , Zhengjie Chen (Methodology Supervision Writing – original draft Writing – review & editing) , Wenhui Ma (Software Visualization) , Jianhua Wen (Software Visualization) , Jiahe Tian (Software Visualization)","doi":"10.1080/10426507.2025.2546145","DOIUrl":"10.1080/10426507.2025.2546145","url":null,"abstract":"<div><div>This study aims to investigate the impact of the caking index of carbon materials on the performance of silicon furnaces, with the ultimate goal of enhancing the sustainable development of the silicon industry. In this study, we collected a substantial dataset from operational silicon plants. Furthermore, we employed exergy analysis and carbon excess factor analysis methodologies to examine how carbon materials with varying caking indices (<em>G</em> = 70–85) influenced the silicon smelting processes of two furnaces (12.5 MVA and 25 MVA). Through comparative analysis, it was found that the fixed carbon utilization rate and exergy efficiency were at their lowest when G was 70.84. As the caking index increased, the performance indicators of the silicon furnace exhibited ongoing optimization. The most favorable caking indices for silicon smelting were G values of 79.32 and 81.47. In this study, when G was > 81.47, the exergy efficiency of the silicon furnace exhibited a downward trend. Additionally, it was observed that the 25 MVA furnace consistently outperformed the 12.5 MVA furnace under identical caking index conditions. The silicon furnace exhibited higher available potential energy in the off-gas within the range of 78 < <em>G</em> < 84. An evaluation of different carbon materials indicated that coal was more advantageous for maintaining a high-temperature environment within the cavity and capturing SiO compared to charcoal and petroleum coke, thus facilitating the acceleration of the endothermic reaction.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 10","pages":"Pages 773-784"},"PeriodicalIF":1.6,"publicationDate":"2025-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145047845","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}
Pub Date : 2025-08-08DOI: 10.1080/10426507.2025.2545407
Xiaoyun He (Conceptualization Data curation Formal analysis Funding acquisition Investigation Methodology Project administration Resources Software Supervision Validation Visualization Writing – original draft Writing – review & editing)
The first report of a direct C-P cross-coupling between unprotected phenols and a P(O)H compound to form valuable tertiary phosphine oxides using a copper catalyst without the use of P-ligands is presented. This method is simple to operate and exhibits high atomic economy.
{"title":"Copper-catalyzed phosphorylation of secondary phosphine oxides with substituent phenols under microwave irradiation","authors":"Xiaoyun He (Conceptualization Data curation Formal analysis Funding acquisition Investigation Methodology Project administration Resources Software Supervision Validation Visualization Writing – original draft Writing – review & editing)","doi":"10.1080/10426507.2025.2545407","DOIUrl":"10.1080/10426507.2025.2545407","url":null,"abstract":"<div><div>The first report of a direct C-P cross-coupling between unprotected phenols and a P(O)H compound to form valuable tertiary phosphine oxides using a copper catalyst without the use of P-ligands is presented. This method is simple to operate and exhibits high atomic economy.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 10","pages":"Pages 754-762"},"PeriodicalIF":1.6,"publicationDate":"2025-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145047848","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}
Pub Date : 2025-08-08DOI: 10.1080/10426507.2025.2546579
Di Zhao (Writing – original draft) , Ying Wang (Investigation Methodology Software Writing – original draft) , Lei Guan (Conceptualization Formal analysis Funding acquisition Investigation Methodology Project administration Resources Supervision Writing – original draft Writing – review & editing) , Yating Li (Software) , Mouyi Zhang (Data curation Formal analysis Investigation Software Visualization Writing – original draft)
Reaction of Bi(NO3)3 · 5 H2O and NaOH with 2-(2-aminothiazole-4-yl)-2-hydroxyiminoacetic acid (Haha) in water under heating condition leads to the facile formation of a bismuth-oxo cluster compound with formula [Bi6O5(OH)3(NO3)5(H2O) · 2 H2O]n. This simple route affords a convenient synthesis of a polynuclear Bi(III)-oxo cluster with the yield of 71%. It features the centrosymmetric {Bi12O10(OH)6} central cores, which is composed of tetra- and penta-coordinated Bi(III) centers, μ3- and μ4-bridging oxygen atoms, and μ3-bridging OH- anions. The central cores are connected by NO3- anions by coordination interactions with Bi(III) centers in κ2μ2- and κ2μ3-bridging modes, forming a ten-connected network with the Schläfli symobl of {312·428·55}. As the temperature increases, compound 1 first loses three water molecules, then three OH- anions, and finally NO3- anions.
{"title":"A simple approach to synthesis of a polynuclear Bi(III)-oxo cluster bridged by nitrate: Topological structure and thermal stability","authors":"Di Zhao (Writing – original draft) , Ying Wang (Investigation Methodology Software Writing – original draft) , Lei Guan (Conceptualization Formal analysis Funding acquisition Investigation Methodology Project administration Resources Supervision Writing – original draft Writing – review & editing) , Yating Li (Software) , Mouyi Zhang (Data curation Formal analysis Investigation Software Visualization Writing – original draft)","doi":"10.1080/10426507.2025.2546579","DOIUrl":"10.1080/10426507.2025.2546579","url":null,"abstract":"<div><div>Reaction of Bi(NO<sub>3</sub>)<sub>3</sub> · 5 H<sub>2</sub>O and NaOH with 2-(2-aminothiazole-4-yl)-2-hydroxyiminoacetic acid (Haha) in water under heating condition leads to the facile formation of a bismuth-oxo cluster compound with formula [Bi<sub>6</sub>O<sub>5</sub>(OH)<sub>3</sub>(NO<sub>3</sub>)<sub>5</sub>(H<sub>2</sub>O) · 2 H<sub>2</sub>O]<sub>n</sub>. This simple route affords a convenient synthesis of a polynuclear Bi(III)-oxo cluster with the yield of 71%. It features the centrosymmetric {Bi<sub>12</sub>O<sub>10</sub>(OH)<sub>6</sub>} central cores, which is composed of tetra- and penta-coordinated Bi(III) centers, μ<sub>3</sub>- and μ<sub>4</sub>-bridging oxygen atoms, and μ<sub>3</sub>-bridging OH<sup>-</sup> anions. The central cores are connected by NO<sub>3</sub><sup>-</sup> anions by coordination interactions with Bi(III) centers in κ<sub>2</sub>μ<sub>2</sub>- and κ<sub>2</sub>μ<sub>3</sub>-bridging modes, forming a ten-connected network with the Schläfli symobl of {3<sup>12</sup>·4<sup>28</sup>·5<sup>5</sup>}. As the temperature increases, compound <strong>1</strong> first loses three water molecules, then three OH<sup>-</sup> anions, and finally NO<sub>3</sub><sup>-</sup> anions.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 10","pages":"Pages 791-796"},"PeriodicalIF":1.6,"publicationDate":"2025-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145047842","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}
Pub Date : 2025-08-08DOI: 10.1080/10426507.2025.2546578
Yi Cui (Methodology)
The Wittig reaction is widely used for alkene synthesis. However, the excessive use of Wittig reagents frequently results in phosphorus-containing impurities. The purification of products with very low polarity - characterized by retention factors greater than 0.5 in petroleum ether when monitored via thin-layer chromatography - poses a challenge for conventional column chromatography. Notably, phosphorus-containing compounds exhibit sensitivity to metals, potentially interfering with subsequent reactions. In this study, we demonstrate that low-polarity phosphorus-containing impurities generated during the Wittig reaction can be transformed into high-polarity derivatives using readily available laboratory reagents. This modification facilitates their removal via rapid column chromatography, yielding alkenes free from phosphorus contaminants.
{"title":"Wittig reaction purification for products with very low polarity","authors":"Yi Cui (Methodology)","doi":"10.1080/10426507.2025.2546578","DOIUrl":"10.1080/10426507.2025.2546578","url":null,"abstract":"<div><div>The Wittig reaction is widely used for alkene synthesis. However, the excessive use of Wittig reagents frequently results in phosphorus-containing impurities. The purification of products with very low polarity - characterized by retention factors greater than 0.5 in petroleum ether when monitored <em>via</em> thin-layer chromatography - poses a challenge for conventional column chromatography. Notably, phosphorus-containing compounds exhibit sensitivity to metals, potentially interfering with subsequent reactions. In this study, we demonstrate that low-polarity phosphorus-containing impurities generated during the Wittig reaction can be transformed into high-polarity derivatives using readily available laboratory reagents. This modification facilitates their removal <em>via</em> rapid column chromatography, yielding alkenes free from phosphorus contaminants.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 9","pages":"Pages 720-723"},"PeriodicalIF":1.6,"publicationDate":"2025-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144913516","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}
The copper(I) complex containing cyclotriphosphazene as a tripodal tridentate ligand catalyzed the N-arylation of 2-pyrrolidinone with aryl iodides. The product yields of the reaction with electron-rich aryl iodides were lower than those with electron-deficient ones, while being scarcely affected by steric demand. These results imply that the reactions proceed via single electron transfer (SET)-radical chain process (SRN1) mechanism including radical anions generated from the aryl iodides.
{"title":"Catalytic behavior of the copper(I) complex containing cyclotriphosphazene as a tripodal tridentate ligand for the N-arylation of 2-pyrrolidinone: a comparative study with C-scorpionate ligand","authors":"Kazumasa Kajiyama (Conceptualization Data curation Funding acquisition Investigation Project administration Supervision Visualization Writing – original draft Writing – review & editing) , Junko Fujino (Data curation Investigation) , Junpei Iwanami (Data curation Investigation) , Hidetaka Yuge (Funding acquisition Project administration Supervision)","doi":"10.1080/10426507.2025.2544078","DOIUrl":"10.1080/10426507.2025.2544078","url":null,"abstract":"<div><div>The copper(I) complex containing cyclotriphosphazene as a tripodal tridentate ligand catalyzed the <em>N</em>-arylation of 2-pyrrolidinone with aryl iodides. The product yields of the reaction with electron-rich aryl iodides were lower than those with electron-deficient ones, while being scarcely affected by steric demand. These results imply that the reactions proceed <em>via</em> single electron transfer (SET)-radical chain process (S<sub>RN</sub>1) mechanism including radical anions generated from the aryl iodides.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 9","pages":"Pages 706-711"},"PeriodicalIF":1.6,"publicationDate":"2025-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144913427","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}
Pub Date : 2025-08-05DOI: 10.1080/10426507.2025.2542924
Fengwei Li (Conceptualization Formal analysis Investigation Methodology Writing – original draft Writing – review & editing) , Qingfang Ye (Conceptualization Formal analysis Investigation Methodology Writing – original draft Writing – review & editing)
L-valine, a member of the glycogen class of amino acids, is regarded as one of the necessary amino acids for mammals. Protein synthesis benefits from this amino acid. Given its diverse structure and enhanced catalytic and cytotoxic activities, N-salicylidene-L-valine is a compound that attracts a lot of interest. In applied mathematics, chemistry, and biology, entropy concepts are also frequently utilized. Depending on the needs, entropy in the form of a graph can be divided into various categories. In 1955, graph-based entropy was first presented. One of the entropy kinds is edge-weight-based entropy. In order to gain a deeper understanding of this structure and its entropy features, we examine the supramolecular chain in dialkyltin of complexes 2, 3, and 4 of N-salicylidene-L-valine and Finally, using specific instances, we present a comparative analysis of these structures together with a comparison of six edge-weight-based entropies.
l -缬氨酸是糖原氨基酸中的一员，被认为是哺乳动物必需的氨基酸之一。蛋白质合成得益于这种氨基酸。由于其多样的结构和增强的催化和细胞毒性活性，n -水杨基- l -缬氨酸是一个吸引了很多兴趣的化合物。在应用数学、化学和生物学中，熵的概念也经常被使用。根据需要，熵以图的形式可以分为不同的类别。1955年，基于图的熵首次被提出。其中一种熵是基于边权的熵。为了更深入地了解这种结构及其熵特征，我们研究了n -水杨基- l -缬氨酸和C28 （ϱ *）的配合物2、3和4在二烷基素中的超分子链。最后，通过具体实例，我们对这些结构进行了比较分析，并对六种基于边权的熵进行了比较。
{"title":"Computational analysis of some entropy measures for supramolecular chain of different complexes of N-salicylidene-L-valine","authors":"Fengwei Li (Conceptualization Formal analysis Investigation Methodology Writing – original draft Writing – review & editing) , Qingfang Ye (Conceptualization Formal analysis Investigation Methodology Writing – original draft Writing – review & editing)","doi":"10.1080/10426507.2025.2542924","DOIUrl":"10.1080/10426507.2025.2542924","url":null,"abstract":"<div><div>L-valine, a member of the glycogen class of amino acids, is regarded as one of the necessary amino acids for mammals. Protein synthesis benefits from this amino acid. Given its diverse structure and enhanced catalytic and cytotoxic activities, <em>N</em>-salicylidene-L-valine is a compound that attracts a lot of interest. In applied mathematics, chemistry, and biology, entropy concepts are also frequently utilized. Depending on the needs, entropy in the form of a graph can be divided into various categories. In 1955, graph-based entropy was first presented. One of the entropy kinds is edge-weight-based entropy. In order to gain a deeper understanding of this structure and its entropy features, we examine the supramolecular chain in dialkyltin of complexes <strong>2</strong>, <strong>3</strong>, and <strong>4</strong> of <em>N</em>-salicylidene-L-valine and <span><math><mrow><msubsup><mrow><mi>C</mi></mrow><mrow><mn>28</mn><mo>,</mo><mi>ϱ</mi></mrow><mrow><mi>∗</mi></mrow></msubsup></mrow><mtext>.</mtext></math></span> Finally, using specific instances, we present a comparative analysis of these structures together with a comparison of six edge-weight-based entropies.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 10","pages":"Pages 725-741"},"PeriodicalIF":1.6,"publicationDate":"2025-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145047841","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}
In the present study, 2, 4-Dihydroxyacetophenone thiosemicarbazone (2,4-DAPTZ) and 2, 6-Dihydroxyacetopheone thiosemicarbazone (2,6-DAPTZ) were synthesized by the refluxing method. The structure of the synthesized compounds were characterized by using spectroscopic techniques such as: 1H NMR,13C NMR, IR and UV-Vis. In Silico Molecular docking, ADMET profiling, drug-likeness evaluation, and PASS prediction analyses were carried out to assess the drug potential of the synthesized compounds. Molecular docking was conducted against the BRAF and TGF-β1 proteins (PDB IDs: 6V34 and 3RJR), revealing moderate binding affinities through conventional hydrogen bonding interactions, with docking scores ranging from −5.9 to −6.6 kcal/mol. Furthermore, molecular docking also done with the known inhibitor of proteins i.e Vemurafenib and Galunisertib taking them as control for the comparative study. Both compounds exhibited favorable ADMET characteristics and satisfied key drug-likeness criteria. Furthermore, PASS prediction indicated promising Pa values for anti-tuberculosis, anti-viral, and anticarcinogenic activities. These findings suggest that 2,4-DAPTZ and 2,6-DAPTZ possess significant potential as lead candidates for further In vitro biological evaluation and therapeutic development.
{"title":"Theoretical and experimental approaches to thiosemicarbazone: spectroscopy, molecular docking and ADMET studies","authors":"Narender Singh (Conceptualization Methodology Project administration Resources Visualization Writing – original draft Writing – review & editing) , Zahraddin Ali Jogana (Data curation Investigation Methodology Project administration Resources Validation Writing – original draft Writing – review & editing) , Sonia Khanna (Conceptualization Data curation Formal analysis Investigation Methodology Project administration Supervision Validation Visualization Writing – original draft Writing – review & editing)","doi":"10.1080/10426507.2025.2541791","DOIUrl":"10.1080/10426507.2025.2541791","url":null,"abstract":"<div><div>In the present study, 2, 4-Dihydroxyacetophenone thiosemicarbazone (2,4-DAPTZ) and 2, 6-Dihydroxyacetopheone thiosemicarbazone (2,6-DAPTZ) were synthesized by the refluxing method. The structure of the synthesized compounds were characterized by using spectroscopic techniques such as: <sup>1</sup>H NMR,<sup>13</sup>C NMR, IR and UV-Vis. In Silico Molecular docking, ADMET profiling, drug-likeness evaluation, and PASS prediction analyses were carried out to assess the drug potential of the synthesized compounds. Molecular docking was conducted against the BRAF and TGF-β1 proteins (PDB IDs: 6V34 and 3RJR), revealing moderate binding affinities through conventional hydrogen bonding interactions, with docking scores ranging from −5.9 to −6.6 kcal/mol. Furthermore, molecular docking also done with the known inhibitor of proteins i.e Vemurafenib and Galunisertib taking them as control for the comparative study. Both compounds exhibited favorable ADMET characteristics and satisfied key drug-likeness criteria. Furthermore, PASS prediction indicated promising <em>Pa</em> values for anti-tuberculosis, anti-viral, and anticarcinogenic activities. These findings suggest that 2,4-DAPTZ and 2,6-DAPTZ possess significant potential as lead candidates for further <em>In vitro</em> biological evaluation and therapeutic development.</div></div>","PeriodicalId":20056,"journal":{"name":"Phosphorus, Sulfur, and Silicon and the Related Elements","volume":"200 9","pages":"Pages 694-705"},"PeriodicalIF":1.6,"publicationDate":"2025-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144913515","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}
扫码关注我们
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号