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Targeted Colon Cancer and Chemotherapeutic Through Metal Glycoconjugates: Design, Synthesis, Molecular Docking, and DFT Investigations
IF 3.7 2区 化学 Q2 CHEMISTRY, APPLIED Pub Date : 2025-02-07 DOI: 10.1002/aoc.70000
Waad A. Al-Otaibi, Sahar M. Al Motwaa, Amrajaa S. Abubakr, Safaa S. Hassan, Fatma B. Rashidi

To advance our study on the GLUT's glucose recognition binding site and enhance the effectiveness of targeted anticancer compounds based on our encouraging findings, glycogenated metal complexes have shown promise in combating colon cancer (HCT-116) through salicylaldehyde-D-glucosamine Schiff base(H2L), we proceed with our research utilizing various colon cell lines with different metal ions known for their potent anticancer effect. Newly synthesized complexes with the formulae Zn (HL)2, (CH3)2Sn(HL)2, and [Ru(L)(HL)H2O].H2O are directed against two colon cell lines (HCT-116 and Caco-2). Different characterization techniques are used to confirm structures. DFT was used to structurally optimize the synthesized compounds. The particle size distribution was performed for all chelates. All compounds revealed remarkable anticancer activities especially the ligand and Ru (III) complex recording IC50 values of 21.73 μg/mL against HCT-116 and 49.53 μg/mL against Caco-2 cell lines, respectively. The results showed that GLUT's glucose recognition binding site can attract the sugar-conjugated compounds. The efficiency of the ligand and its Ru (III) complex was confirmed through the evaluation of GSH, SOD, MDA, NO, and LDH levels. The high affinity of metal glycoconjugates for DNA binding was explored using electrophoresis. Additionally, the metal chelates showed significant antimicrobial activity. The ligand and its Zn (II) complex showed bactericidal activity against the strain of Helicobacter pylori. The docking simulation was performed to explore the active amino acids participate in the biological interaction.

{"title":"Targeted Colon Cancer and Chemotherapeutic Through Metal Glycoconjugates: Design, Synthesis, Molecular Docking, and DFT Investigations","authors":"Waad A. Al-Otaibi,&nbsp;Sahar M. Al Motwaa,&nbsp;Amrajaa S. Abubakr,&nbsp;Safaa S. Hassan,&nbsp;Fatma B. Rashidi","doi":"10.1002/aoc.70000","DOIUrl":"https://doi.org/10.1002/aoc.70000","url":null,"abstract":"<div>\u0000 \u0000 <p>To advance our study on the GLUT's glucose recognition binding site and enhance the effectiveness of targeted anticancer compounds based on our encouraging findings, glycogenated metal complexes have shown promise in combating colon cancer (HCT-116) through salicylaldehyde-D-glucosamine Schiff base(H<sub>2</sub>L), we proceed with our research utilizing various colon cell lines with different metal ions known for their potent anticancer effect. Newly synthesized complexes with the formulae Zn (HL)<sub>2</sub>, (CH<sub>3</sub>)<sub>2</sub>Sn(HL)<sub>2</sub>, and [Ru(L)(HL)H<sub>2</sub>O].H<sub>2</sub>O are directed against two colon cell lines (HCT-116 and Caco-2). Different characterization techniques are used to confirm structures. DFT was used to structurally optimize the synthesized compounds. The particle size distribution was performed for all chelates. All compounds revealed remarkable anticancer activities especially the ligand and Ru (III) complex recording IC<sub>50</sub> values of 21.73 μg/mL against HCT-116 and 49.53 μg/mL against Caco-2 cell lines, respectively. The results showed that GLUT's glucose recognition binding site can attract the sugar-conjugated compounds. The efficiency of the ligand and its Ru (III) complex was confirmed through the evaluation of GSH, SOD, MDA, NO, and LDH levels. The high affinity of metal glycoconjugates for DNA binding was explored using electrophoresis. Additionally, the metal chelates showed significant antimicrobial activity. The ligand and its Zn (II) complex showed bactericidal activity against the strain of <i>Helicobacter pylori</i>. The docking simulation was performed to explore the active amino acids participate in the biological interaction.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 3","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143362706","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}
引用次数: 0
Construction of Type II Bi-TCPP/Bi2S3 Heterojunction With Oxygen-Rich Vacancy for Enhanced Photocatalytic Activity
IF 3.7 2区 化学 Q2 CHEMISTRY, APPLIED Pub Date : 2025-02-07 DOI: 10.1002/aoc.70021
Zehua Yuan, Munire Tuerhong, Xirenayi Aisikaer, Gulgina Mamtmin

The Type II heterojunction, characterized by its favorable band alignment, facilitated efficient charge separation in photocatalysts. Concurrently, oxygen vacancies can enhance light absorption and activated reactants, thereby improving photocatalytic efficiency. This study presented the synthesis of Bi-TCPP/Bi2S3 heterojunction photocatalysts, which were rich in oxygen vacancies, using a green, one-pot method. The composite exhibited superior photoelectrochemical and photocatalytic reduction properties, achieving a rate constant of 0.03829 min−1 for Cr(VI) reduction and a remarkable reduction rate of 95.73%. After five cycles, the photocatalytic activity remained above 91.30%, demonstrating excellent stability and efficiency in reducing persistent pollutants. This work introduced a novel strategy for photocatalyst design and made a significant contribution to the fields of environmental remediation and green chemistry.

{"title":"Construction of Type II Bi-TCPP/Bi2S3 Heterojunction With Oxygen-Rich Vacancy for Enhanced Photocatalytic Activity","authors":"Zehua Yuan,&nbsp;Munire Tuerhong,&nbsp;Xirenayi Aisikaer,&nbsp;Gulgina Mamtmin","doi":"10.1002/aoc.70021","DOIUrl":"https://doi.org/10.1002/aoc.70021","url":null,"abstract":"<div>\u0000 \u0000 <p>The Type II heterojunction, characterized by its favorable band alignment, facilitated efficient charge separation in photocatalysts. Concurrently, oxygen vacancies can enhance light absorption and activated reactants, thereby improving photocatalytic efficiency. This study presented the synthesis of Bi-TCPP/Bi<sub>2</sub>S<sub>3</sub> heterojunction photocatalysts, which were rich in oxygen vacancies, using a green, one-pot method. The composite exhibited superior photoelectrochemical and photocatalytic reduction properties, achieving a rate constant of 0.03829 min<sup>−1</sup> for Cr(VI) reduction and a remarkable reduction rate of 95.73%. After five cycles, the photocatalytic activity remained above 91.30%, demonstrating excellent stability and efficiency in reducing persistent pollutants. This work introduced a novel strategy for photocatalyst design and made a significant contribution to the fields of environmental remediation and green chemistry.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 3","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143362707","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}
引用次数: 0
Synthesis, Comprehensive Characterization, and Enhanced Dielectric Performance of Chitosan–Silver Oxide Composites for Advanced Electronic Applications
IF 3.7 2区 化学 Q2 CHEMISTRY, APPLIED Pub Date : 2025-02-06 DOI: 10.1002/aoc.70030
T. A. Abdel-Basset, Nazeeha S. Alkayal, Khaled Khalil, Ali H. Bashal

In this study, we synthesized and characterized chitosan–silver oxide (Ag₂O) nanocomposites to investigate their dielectric properties and potential applications in advanced electronics. Comprehensive analysis using techniques such as TGA, EDX, XRD, SEM, and FTIR confirmed the successful formation of uniformly dispersed Ag₂O nanoparticles within the chitosan matrix. The interaction between silver oxide and the active sites of chitosan was crucial in achieving this stable composite structure. Our findings revealed that the dielectric permittivity of the nanocomposites decreases with increasing frequency, particularly in samples with higher Ag₂O content, because of Maxwell–Wagner–Sillars interfacial polarization. Furthermore, the electric modulus analysis indicated reduced electrode polarization and enhanced α-relaxation with increased Ag₂O, suggesting improved performance in frequency-dependent applications. The conductivity behavior, characterized by a power-law dependence on frequency, aligns with the correlated barrier hopping model of charge transport. Density functional theory (DFT) calculations supported the experimental results, highlighting the stability and enhanced reactivity of the Ag₂O/CS composite compared with pure chitosan. These combined experimental and theoretical insights underscore the potential of Ag₂O/CS nanocomposites for applications in electrical engineering, catalysis, sensing, and nanomaterial fabrication.

{"title":"Synthesis, Comprehensive Characterization, and Enhanced Dielectric Performance of Chitosan–Silver Oxide Composites for Advanced Electronic Applications","authors":"T. A. Abdel-Basset,&nbsp;Nazeeha S. Alkayal,&nbsp;Khaled Khalil,&nbsp;Ali H. Bashal","doi":"10.1002/aoc.70030","DOIUrl":"https://doi.org/10.1002/aoc.70030","url":null,"abstract":"<div>\u0000 \u0000 <p>In this study, we synthesized and characterized chitosan–silver oxide (Ag₂O) nanocomposites to investigate their dielectric properties and potential applications in advanced electronics. Comprehensive analysis using techniques such as TGA, EDX, XRD, SEM, and FTIR confirmed the successful formation of uniformly dispersed Ag₂O nanoparticles within the chitosan matrix. The interaction between silver oxide and the active sites of chitosan was crucial in achieving this stable composite structure. Our findings revealed that the dielectric permittivity of the nanocomposites decreases with increasing frequency, particularly in samples with higher Ag₂O content, because of Maxwell–Wagner–Sillars interfacial polarization. Furthermore, the electric modulus analysis indicated reduced electrode polarization and enhanced α-relaxation with increased Ag₂O, suggesting improved performance in frequency-dependent applications. The conductivity behavior, characterized by a power-law dependence on frequency, aligns with the correlated barrier hopping model of charge transport. Density functional theory (DFT) calculations supported the experimental results, highlighting the stability and enhanced reactivity of the Ag₂O/CS composite compared with pure chitosan. These combined experimental and theoretical insights underscore the potential of Ag₂O/CS nanocomposites for applications in electrical engineering, catalysis, sensing, and nanomaterial fabrication.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 3","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143362805","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}
引用次数: 0
Rare-Earth Metal Alkyl Complexes Featuring Bridged Bis(β-Diketiminato) Ligand: Synthesis, Structure, and Catalytic Activity for Intramolecular Hydroamination Reaction
IF 3.7 2区 化学 Q2 CHEMISTRY, APPLIED Pub Date : 2025-02-05 DOI: 10.1002/aoc.70018
Chaoqun Wang, Mengna Huang, Hui Miao, Zhibiao Qin, Biao Wei, Chenxu Liu, Zheng Chen

A series of rare-earth metal alkyl complexes containing chiral cyclohexyl-bridged bis(β-diketiminate) ligands have been synthesized, with a general chemical formula of {Cy[NC (Me)CHC (Me)NAr]2}RECH2SiMe3 [Cy=(1R, 2R)-(-)-1,2-cyclohexyl, Ar=2,6-iPr2C6H3, RE=Dy(1), Er(2), Yb(3), Y(4)]. These compounds were prepared in good yields by the reaction of RE[CH2SiMe3]3(THF)2 with Cy[NHC (Me)CHC (Me)NAr]2 (H2L). Comprehensive characterizations of all compounds were achieved through spectroscopic methods and elemental analysis. The structures of Compounds 14 were determined by single-crystal x-ray diffraction analysis, and Compound 4 was further characterized by hydrogen-1 (1H) NMR and carbon-13 (13C) NMR spectroscopy. The catalytic performance of these complexes was investigated, and their ability to catalyze the hydroamination/cyclization reaction of aminoalkenes to afford the corresponding cyclic amines was proven. The resulting heterocyclic compounds were predominantly Markovnikov addition products. The catalytic efficiency of different catalysts was not significantly affected by central metal, and over 90% conversion could be achieved with a catalyst loading as low as 3%. However, the catalytic hydroamination/cyclization reaction to six-membered ring products was found to be more challenging compared to the formation of five-membered rings.

{"title":"Rare-Earth Metal Alkyl Complexes Featuring Bridged Bis(β-Diketiminato) Ligand: Synthesis, Structure, and Catalytic Activity for Intramolecular Hydroamination Reaction","authors":"Chaoqun Wang,&nbsp;Mengna Huang,&nbsp;Hui Miao,&nbsp;Zhibiao Qin,&nbsp;Biao Wei,&nbsp;Chenxu Liu,&nbsp;Zheng Chen","doi":"10.1002/aoc.70018","DOIUrl":"https://doi.org/10.1002/aoc.70018","url":null,"abstract":"<div>\u0000 \u0000 <p>A series of rare-earth metal alkyl complexes containing chiral cyclohexyl-bridged bis(<i>β</i>-diketiminate) ligands have been synthesized, with a general chemical formula of {Cy[NC (Me)CHC (Me)NAr]<sub>2</sub>}RECH<sub>2</sub>SiMe<sub>3</sub> [Cy=(1R, 2R)-(-)-1,2-cyclohexyl, Ar=2,6-<sup><i>i</i></sup>Pr<sub>2</sub>C<sub>6</sub>H<sub>3</sub>, RE=Dy(<b>1</b>), Er(<b>2</b>), Yb(<b>3</b>), Y(<b>4</b>)]. These compounds were prepared in good yields by the reaction of RE[CH<sub>2</sub>SiMe<sub>3</sub>]<sub>3</sub>(THF)<sub>2</sub> with Cy[NHC (Me)CHC (Me)NAr]<sub>2</sub> (<b>H</b><sub><b>2</b></sub><b>L</b>). Comprehensive characterizations of all compounds were achieved through spectroscopic methods and elemental analysis. The structures of Compounds <b>1</b>–<b>4</b> were determined by single-crystal x-ray diffraction analysis, and Compound <b>4</b> was further characterized by hydrogen-1 (<sup>1</sup>H) NMR and carbon-13 (<sup>13</sup>C) NMR spectroscopy. The catalytic performance of these complexes was investigated, and their ability to catalyze the hydroamination/cyclization reaction of aminoalkenes to afford the corresponding cyclic amines was proven. The resulting heterocyclic compounds were predominantly Markovnikov addition products. The catalytic efficiency of different catalysts was not significantly affected by central metal, and over 90% conversion could be achieved with a catalyst loading as low as 3%. However, the catalytic hydroamination/cyclization reaction to six-membered ring products was found to be more challenging compared to the formation of five-membered rings.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143248479","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}
引用次数: 0
Formic Acid Dehydrogenation Catalysis Using Novel Pyridyl-Formamidine Half-Sandwich Ruthenium(II) Complexes
IF 3.7 2区 化学 Q2 CHEMISTRY, APPLIED Pub Date : 2025-02-05 DOI: 10.1002/aoc.70016
Juliana Mana Edor, M. Cassiem Joseph, Johan H. L. Jordaan, Hermanus C. M. Vosloo, Andrew J. Swarts

The reaction of N,N′-bidentate chelating ligands with [Ru(p-cymene)Cl2]2 in methanol resulted in six-membered Ru complexes with tshe general formula [RuCl(p-cymene)L]Cl exhibiting a pseudo-octahedral piano-stool geometry. The combination of NMR, MS, FTIR and SCXRD techniques confirmed the successful synthesis of the reported compounds. The prepared complexes were all active in formic acid dehydrogenation (FADH) catalysis, producing an equimolar mixture of H2 and CO2 gases with no detectable amount of CO. Establishing thermodynamic and kinetic parameters provided evidence for the role of pre-catalyst and FA during catalysis. Reactivity studies between C6 and HCOOK revealed complex equilibria and allowed for the detection of the key monohydride species involved in catalysis. Remarkably, C6 proved to be robust at 100°C, resulting in approximately 98% substrate conversion with a total TON of about 7892 and TOF close to 300 h−1 after 35 h.

{"title":"Formic Acid Dehydrogenation Catalysis Using Novel Pyridyl-Formamidine Half-Sandwich Ruthenium(II) Complexes","authors":"Juliana Mana Edor,&nbsp;M. Cassiem Joseph,&nbsp;Johan H. L. Jordaan,&nbsp;Hermanus C. M. Vosloo,&nbsp;Andrew J. Swarts","doi":"10.1002/aoc.70016","DOIUrl":"https://doi.org/10.1002/aoc.70016","url":null,"abstract":"<p>The reaction of N,N′-bidentate chelating ligands with [Ru(<i>p</i>-cymene)Cl<sub>2</sub>]<sub>2</sub> in methanol resulted in six-membered Ru complexes with tshe general formula [RuCl(<i>p</i>-cymene)<b>L</b>]Cl exhibiting a pseudo-octahedral piano-stool geometry. The combination of NMR, MS, FTIR and SCXRD techniques confirmed the successful synthesis of the reported compounds. The prepared complexes were all active in formic acid dehydrogenation (FADH) catalysis, producing an equimolar mixture of H<sub>2</sub> and CO<sub>2</sub> gases with no detectable amount of CO. Establishing thermodynamic and kinetic parameters provided evidence for the role of pre-catalyst and FA during catalysis. Reactivity studies between <b>C6</b> and HCOOK revealed complex equilibria and allowed for the detection of the key monohydride species involved in catalysis. Remarkably, <b>C6</b> proved to be robust at 100°C, resulting in approximately 98% substrate conversion with a total TON of about 7892 and TOF close to 300 h<sup>−1</sup> after 35 h.</p>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 3","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/aoc.70016","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143248803","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}
引用次数: 0
Harnessing the Potential of UU 200/Bi4O8 Nanocomposite to Optimize Energy Efficiency in Supercapacitor and Electrocatalysis Application
IF 3.7 2区 化学 Q2 CHEMISTRY, APPLIED Pub Date : 2025-02-05 DOI: 10.1002/aoc.70001
S. Sarmila, Sethumathavan Vadivel, P. Sujita, V. Gopal

In the pursuit of sustainable energy solutions, the spotlight shines on the advancement of effective energy storage systems and green hydrogen production. In this work, UU 200 (UU: Uppsala University) metal–organic framework (MOF)/bismuth oxide (Bi4O8), termed the UU 200/Bi4O8 nanocomposite, has been synthesized and utilized as an electrode material for supercapacitor applications and an electrocatalyst for hydrogen evolution reaction (HER). XRD, Raman, FT-IR, and XPS tests showed that the UU 200/Bi4O8 nanocomposite was successfully formed. The SEM and TEM images revealed that the UU 200/Bi4O8 nanocomposite exhibits a mixed rod and spherical structure. The supercapacitor performance of pure UU 200 and UU 200/Bi4O8 nanocomposite has been examined through cyclic voltammetry (CV), galvanostatic charge–discharge (GCD), and electrochemical impedance (EIS) measurements. Interestingly, the UU 200/Bi4O8 nanocomposite delivered a maximum specific capacitance value of 220 F g−1 at 1 A g−1. Furthermore, the UU 200/Bi4O8 nanocomposite potential was extended beyond its energy storage capability to the electrocatalytic HER process. The electrocatalytic HER performances were assessed through linear sweep voltammetry (LSV), CV, chronoamperometry (CA), and EIS analysis. The overpotential (ɳ) of 130 mV and the Tafel slope value of 131 mV dec−1 indicate the UU 200/Bi4O8 nanocomposite supremacy in advanced applications. The UU 200/Bi4O8 nanocomposite electrode has excellent supercapacitor and water-splitting performance, allowing it to acquire green energy for future energy needs.

{"title":"Harnessing the Potential of UU 200/Bi4O8 Nanocomposite to Optimize Energy Efficiency in Supercapacitor and Electrocatalysis Application","authors":"S. Sarmila,&nbsp;Sethumathavan Vadivel,&nbsp;P. Sujita,&nbsp;V. Gopal","doi":"10.1002/aoc.70001","DOIUrl":"https://doi.org/10.1002/aoc.70001","url":null,"abstract":"<div>\u0000 \u0000 <p>In the pursuit of sustainable energy solutions, the spotlight shines on the advancement of effective energy storage systems and green hydrogen production. In this work, UU 200 (UU: Uppsala University) metal–organic framework (MOF)/bismuth oxide (Bi<sub>4</sub>O<sub>8</sub>), termed the UU 200/Bi<sub>4</sub>O<sub>8</sub> nanocomposite, has been synthesized and utilized as an electrode material for supercapacitor applications and an electrocatalyst for hydrogen evolution reaction (HER). XRD, Raman, FT-IR, and XPS tests showed that the UU 200/Bi<sub>4</sub>O<sub>8</sub> nanocomposite was successfully formed. The SEM and TEM images revealed that the UU 200/Bi<sub>4</sub>O<sub>8</sub> nanocomposite exhibits a mixed rod and spherical structure. The supercapacitor performance of pure UU 200 and UU 200/Bi<sub>4</sub>O<sub>8</sub> nanocomposite has been examined through cyclic voltammetry (CV), galvanostatic charge–discharge (GCD), and electrochemical impedance (EIS) measurements. Interestingly, the UU 200/Bi<sub>4</sub>O<sub>8</sub> nanocomposite delivered a maximum specific capacitance value of 220 F g<sup>−1</sup> at 1 A g<sup>−1</sup>. Furthermore, the UU 200/Bi<sub>4</sub>O<sub>8</sub> nanocomposite potential was extended beyond its energy storage capability to the electrocatalytic HER process. The electrocatalytic HER performances were assessed through linear sweep voltammetry (LSV), CV, chronoamperometry (CA), and EIS analysis. The overpotential (ɳ) of 130 mV and the Tafel slope value of 131 mV dec<sup>−1</sup> indicate the UU 200/Bi<sub>4</sub>O<sub>8</sub> nanocomposite supremacy in advanced applications. The UU 200/Bi<sub>4</sub>O<sub>8</sub> nanocomposite electrode has excellent supercapacitor and water-splitting performance, allowing it to acquire green energy for future energy needs.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143248504","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}
引用次数: 0
Comparison of Catalytic Behaviors of Brønsted Versus Lewis Acidic MOFs in Synthesis of 2,4,5-Trisubstituted Imidazoles
IF 3.7 2区 化学 Q2 CHEMISTRY, APPLIED Pub Date : 2025-02-05 DOI: 10.1002/aoc.70031
Nainamalai Devarajan, Natarajan Saravanakumar, Palaniswamy Suresh

The catalytic efficacy of the Lewis acidic site in Cu3(BTC)2 MOF was compared with the Brønsted acidic site in MIL-101-SO3H MOF. Both Lewis and Brønsted acidic MOFs demonstrate strong conversion rates in the synthesis of 2,4,5-triaryl imidazoles through a one-pot multicomponent reaction under a microwave condition. This outcome underscores the stability and reusability of both MOFs. The catalytic activity of the MOFs relies on the facile accessibility of catalytically active centers/sites to the reactants. Superior results were achieved with MIL-101-SO3H MOF's Brønsted acidic sites compared with Cu3(BTC)2 MOF's Lewis acidic sites due to the latter's shortcomings in reusability and stability as a catalyst in the synthesis of 2,4,5-TSIs (2,4,5-trisubstituted imidazoles). MIL-101-SO3H MOF can be reused multiple times without any loss in its catalytic activity, as demonstrated by hot filtration tests and various analytical techniques such as FTIR, powder XRD, SEM, and EDAX conducted on both fresh and reused MOF catalysts.

{"title":"Comparison of Catalytic Behaviors of Brønsted Versus Lewis Acidic MOFs in Synthesis of 2,4,5-Trisubstituted Imidazoles","authors":"Nainamalai Devarajan,&nbsp;Natarajan Saravanakumar,&nbsp;Palaniswamy Suresh","doi":"10.1002/aoc.70031","DOIUrl":"https://doi.org/10.1002/aoc.70031","url":null,"abstract":"<div>\u0000 \u0000 <p>The catalytic efficacy of the Lewis acidic site in Cu<sub>3</sub>(BTC)<sub>2</sub> MOF was compared with the Brønsted acidic site in MIL-101-SO<sub>3</sub>H MOF. Both Lewis and Brønsted acidic MOFs demonstrate strong conversion rates in the synthesis of 2,4,5-triaryl imidazoles through a one-pot multicomponent reaction under a microwave condition. This outcome underscores the stability and reusability of both MOFs. The catalytic activity of the MOFs relies on the facile accessibility of catalytically active centers/sites to the reactants. Superior results were achieved with MIL-101-SO<sub>3</sub>H MOF's Brønsted acidic sites compared with Cu<sub>3</sub>(BTC)<sub>2</sub> MOF's Lewis acidic sites due to the latter's shortcomings in reusability and stability as a catalyst in the synthesis of 2,4,5-TSIs (2,4,5-trisubstituted imidazoles). MIL-101-SO<sub>3</sub>H MOF can be reused multiple times without any loss in its catalytic activity, as demonstrated by hot filtration tests and various analytical techniques such as FTIR, powder XRD, SEM, and EDAX conducted on both fresh and reused MOF catalysts.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 3","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143248800","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}
引用次数: 0
High Catalytic Performance of Bimetallic Sites Catalyst MOF@MT-COF-Cu for Benzimidazole and Benzothiazole Derivatives
IF 3.7 2区 化学 Q2 CHEMISTRY, APPLIED Pub Date : 2025-02-05 DOI: 10.1002/aoc.70035
Yiding Geng, Huailin Tang, Yixiu Zhang, Xiaolin Li, Shuo Wang, Yue Liu, Yixia Gong

An efficient catalytic system was developed to rapidly synthesize benzimidazole and benzothiazole derivatives under green and mild conditions using MOF@MT-COF-Cu, which contains Zr-Cu bimetallic catalytic sites as heterogeneous catalysts. The catalysts were characterized by powder X-ray diffractometer (PXRD), field emission scanning electron microscope (FE-SEM), energy-dispersive X-ray analysis (EDS), transmission electron microscope (TEM), Fourier transform infrared spectroscopy (FT-IR), X-ray photoelectron spectroscopy (XPS), N2 adsorption–desorption, thermogravimetric analysis (TGA), and inductively coupled plasma optical emission spectroscopy (ICP-OES). The prepared hybrid material has been demonstrated to be an excellent catalyst because it has Zr and Cu bimetallic catalytic sites and combines the high specific surface area and robust stability of MOF and COF. In addition, the catalyst exhibits several advantages, including high catalytic activity, easy recovery, good repeatability, and excellent stability.

{"title":"High Catalytic Performance of Bimetallic Sites Catalyst MOF@MT-COF-Cu for Benzimidazole and Benzothiazole Derivatives","authors":"Yiding Geng,&nbsp;Huailin Tang,&nbsp;Yixiu Zhang,&nbsp;Xiaolin Li,&nbsp;Shuo Wang,&nbsp;Yue Liu,&nbsp;Yixia Gong","doi":"10.1002/aoc.70035","DOIUrl":"https://doi.org/10.1002/aoc.70035","url":null,"abstract":"<div>\u0000 \u0000 <p>An efficient catalytic system was developed to rapidly synthesize benzimidazole and benzothiazole derivatives under green and mild conditions using MOF@MT-COF-Cu, which contains Zr-Cu bimetallic catalytic sites as heterogeneous catalysts. The catalysts were characterized by powder X-ray diffractometer (PXRD), field emission scanning electron microscope (FE-SEM), energy-dispersive X-ray analysis (EDS), transmission electron microscope (TEM), Fourier transform infrared spectroscopy (FT-IR), X-ray photoelectron spectroscopy (XPS), N<sub>2</sub> adsorption–desorption, thermogravimetric analysis (TGA), and inductively coupled plasma optical emission spectroscopy (ICP-OES). The prepared hybrid material has been demonstrated to be an excellent catalyst because it has Zr and Cu bimetallic catalytic sites and combines the high specific surface area and robust stability of MOF and COF. In addition, the catalyst exhibits several advantages, including high catalytic activity, easy recovery, good repeatability, and excellent stability.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 3","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143248752","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}
引用次数: 0
Comprehensive Study on Synthesis, Quantum Chemical Calculations, Molecular Modeling Studies, and Cytotoxic Activities of Metal(II) Schiff Base Complexes
IF 3.7 2区 化学 Q2 CHEMISTRY, APPLIED Pub Date : 2025-02-05 DOI: 10.1002/aoc.70034
Hatice Gamze Sogukomerogullari, Bülent Dede, Dicle Sahin, Senem Akkoç

In this study, mononuclear Ni(II), Cu(II), Zn(II), and Pd(II) complexes of a diimine molecule (H2L) were synthesized, and their structures were elucidated by NMR, FT-IR, UV–Vis, ICP-OES, molar conductivity, magnetic susceptibility, and elemental analysis techniques. Stoichiometric and spectroscopic data revealed that the complexes have a metal:ligand ratio of 1:1 and the Schiff base coordinates with the metal(II) ion via nitrogen atoms of two imine groups and oxygen anions of two phenolate moieties and have a square planar geometry. The cytotoxic activity properties of the ligand and its metal complexes were screened in two distinct cancer cell lines: lung (A549) and colon (DLD-1). The optimized molecular geometries, molecular electrostatic potential diagrams, total density of states plots, and frontier molecular orbitals of the H2L ligand and all metal(II) complexes at the ground level were calculated using density functional theory. The LANL2DZ basis set containing the effective core potentials for transition metals was used for quantum chemical calculations. The calculations supported the square planar geometry of the metal(II) ions in the complexes. The potential of all molecules to inhibit the MLK4 kinase domain (PDB ID: 4UYA) involved in cancer progression was examined by molecular docking study and the best inhibition activity belonged to the H2L molecule with a binding energy of −10.8 kcal/mol. The stability of the H2L–4UYA complex in physiological media was also confirmed by molecular dynamics simulation for 100 ns.

{"title":"Comprehensive Study on Synthesis, Quantum Chemical Calculations, Molecular Modeling Studies, and Cytotoxic Activities of Metal(II) Schiff Base Complexes","authors":"Hatice Gamze Sogukomerogullari,&nbsp;Bülent Dede,&nbsp;Dicle Sahin,&nbsp;Senem Akkoç","doi":"10.1002/aoc.70034","DOIUrl":"https://doi.org/10.1002/aoc.70034","url":null,"abstract":"<p>In this study, mononuclear Ni(II), Cu(II), Zn(II), and Pd(II) complexes of a diimine molecule (H<sub>2</sub>L) were synthesized, and their structures were elucidated by NMR, FT-IR, UV–Vis, ICP-OES, molar conductivity, magnetic susceptibility, and elemental analysis techniques. Stoichiometric and spectroscopic data revealed that the complexes have a metal:ligand ratio of 1:1 and the Schiff base coordinates with the metal(II) ion via nitrogen atoms of two imine groups and oxygen anions of two phenolate moieties and have a square planar geometry. The cytotoxic activity properties of the ligand and its metal complexes were screened in two distinct cancer cell lines: lung (A549) and colon (DLD-1). The optimized molecular geometries, molecular electrostatic potential diagrams, total density of states plots, and frontier molecular orbitals of the H<sub>2</sub>L ligand and all metal(II) complexes at the ground level were calculated using density functional theory. The LANL2DZ basis set containing the effective core potentials for transition metals was used for quantum chemical calculations. The calculations supported the square planar geometry of the metal(II) ions in the complexes. The potential of all molecules to inhibit the MLK4 kinase domain (PDB ID: 4UYA) involved in cancer progression was examined by molecular docking study and the best inhibition activity belonged to the H<sub>2</sub>L molecule with a binding energy of −10.8 kcal/mol. The stability of the H<sub>2</sub>L–4UYA complex in physiological media was also confirmed by molecular dynamics simulation for 100 ns.</p>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 3","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/aoc.70034","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143248801","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}
引用次数: 0
Synthesis, Characterization, Cytotoxicity, Biological Evaluation, DFT Calculations, and Molecular Docking of a Novel Schiff Base and Its Pt(IV) Complex
IF 3.7 2区 化学 Q2 CHEMISTRY, APPLIED Pub Date : 2025-02-05 DOI: 10.1002/aoc.70046
Rehab Abdul Mahdi Al-Hassani, Ali J. Al-Sarray

A novel Schiff base ligand derived from 1,2,4-triazole-3-thione was synthesized and complexed with platinum (IV) ion to enhance its bioactivity. Characterization techniques, including FTIR, NMR, UV-Vis, and mass spectrometry, confirmed the formation of Schiff base molecule and revealed that its Pt(IV) complex has an octahedral geometry. The antibacterial and antifungal activity of the synthesized compounds was evaluated against Staphylococcus epidermidis, Pseudomonas aeruginosa, Candida albicans, and Aspergillus flavus, with the metal complex outperforming the ligand. The antioxidant properties were evaluated using a DPPH assay, with the Pt(IV) complex demonstrating superior radical-scavenging ability. Cytotoxicity studies via MTT assays on MCF-7 breast cancer cells showed dose-dependent reductions in cell viability, with the Pt(IV) complex inducing enhanced antiproliferative effects compared with the ligand. DFT calculations were performed to investigate the electronic properties of the compounds, and molecular docking studies were conducted against the alpha estrogen receptor (PDB ID: 3ERT) to predict their binding affinities. The results demonstrated that the Pt(IV) complex exhibited higher biological activity than the free ligand, suggesting its potential as an effective therapeutic agent.

{"title":"Synthesis, Characterization, Cytotoxicity, Biological Evaluation, DFT Calculations, and Molecular Docking of a Novel Schiff Base and Its Pt(IV) Complex","authors":"Rehab Abdul Mahdi Al-Hassani,&nbsp;Ali J. Al-Sarray","doi":"10.1002/aoc.70046","DOIUrl":"https://doi.org/10.1002/aoc.70046","url":null,"abstract":"<div>\u0000 \u0000 <p>A novel Schiff base ligand derived from 1,2,4-triazole-3-thione was synthesized and complexed with platinum (IV) ion to enhance its bioactivity. Characterization techniques, including FTIR, NMR, UV-Vis, and mass spectrometry, confirmed the formation of Schiff base molecule and revealed that its Pt(IV) complex has an octahedral geometry. The antibacterial and antifungal activity of the synthesized compounds was evaluated against <i>Staphylococcus epidermidis</i>, <i>Pseudomonas aeruginosa</i>, <i>Candida albicans</i>, and <i>Aspergillus flavus</i>, with the metal complex outperforming the ligand. The antioxidant properties were evaluated using a DPPH assay, with the Pt(IV) complex demonstrating superior radical-scavenging ability. Cytotoxicity studies via MTT assays on MCF-7 breast cancer cells showed dose-dependent reductions in cell viability, with the Pt(IV) complex inducing enhanced antiproliferative effects compared with the ligand. DFT calculations were performed to investigate the electronic properties of the compounds, and molecular docking studies were conducted against the alpha estrogen receptor (PDB ID: 3ERT) to predict their binding affinities. The results demonstrated that the Pt(IV) complex exhibited higher biological activity than the free ligand, suggesting its potential as an effective therapeutic agent.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 3","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143248804","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}
引用次数: 0
期刊
Applied Organometallic Chemistry
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