Journal of Molecular Structure最新文献_第4页

The antibacterial activity and formation mechanism of quercetin-coated silver nanoparticles and protein complex

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2025-02-26 DOI: 10.1016/j.molstruc.2025.141878

Xiangrong Li , Li Shi , Zhizhi Song , Zuhui Geng , Yunhui Yan

Positively charged quercetin-coated AgNPs (Que@AgNPs) were synthesized using quercetin as reducing agent and cetyltrimethyl ammonium bromide as stabilizer. The antibacterial activity of Que@AgNPs against Escherichia coli and S. aureus is significantly stronger than that of AgNPs without quercetin coating. It is found that the antibacterial activity of Que@AgNPs-lysozyme/γ-globulin complex is further enhanced, which is related to the concentration of Que@AgNPs and the coated lysozyme/γ-globulin. While, the antibacterial activity of Que@AgNPs-fibrinogen complex is lower than that of Que@AgNPs. The formation mechanism of Que@AgNPs-protein complex is further studied. The results show that the interaction between lysozyme/γ-globulin/fibrinogen and Que@AgNPs is a static quenching process. Hydrophobic interaction is important for lysozyme/γ-globulin, whereas in the case of fibrinogen, electrostatic force is mainly present. The presence of two different types of the binding sites for lysozyme and only one type of binding site for γ-globulin and fibrinogen on the surface of Que@AgNPs. The adsorption of lysozyme/γ-globulin/fibrinogen onto Que@AgNPs follows pseudo-second-order model, and chemisorption is the rate-limiting step. The experimental data fit well with Freundlich isotherm model. Que@AgNPs result in the loosening and unfolding of lysozyme/γ-globulin/fibrinogen backbone, and the content of α-helix (lysozyme, fibrinogen) or β-sheet (γ-globulin) of the secondary structure increases with increasing of Que@AgNPs concentrations.

{"title":"The antibacterial activity and formation mechanism of quercetin-coated silver nanoparticles and protein complex","authors":"Xiangrong Li , Li Shi , Zhizhi Song , Zuhui Geng , Yunhui Yan","doi":"10.1016/j.molstruc.2025.141878","DOIUrl":"10.1016/j.molstruc.2025.141878","url":null,"abstract":"<div><div>Positively charged quercetin-coated AgNPs (Que@AgNPs) were synthesized using quercetin as reducing agent and cetyltrimethyl ammonium bromide as stabilizer. The antibacterial activity of Que@AgNPs against <em>Escherichia coli</em> and <em>S. aureus</em> is significantly stronger than that of AgNPs without quercetin coating. It is found that the antibacterial activity of Que@AgNPs-lysozyme/γ-globulin complex is further enhanced, which is related to the concentration of Que@AgNPs and the coated lysozyme/γ-globulin. While, the antibacterial activity of Que@AgNPs-fibrinogen complex is lower than that of Que@AgNPs. The formation mechanism of Que@AgNPs-protein complex is further studied. The results show that the interaction between lysozyme/γ-globulin/fibrinogen and Que@AgNPs is a static quenching process. Hydrophobic interaction is important for lysozyme/γ-globulin, whereas in the case of fibrinogen, electrostatic force is mainly present. The presence of two different types of the binding sites for lysozyme and only one type of binding site for γ-globulin and fibrinogen on the surface of Que@AgNPs. The adsorption of lysozyme/γ-globulin/fibrinogen onto Que@AgNPs follows pseudo-second-order model, and chemisorption is the rate-limiting step. The experimental data fit well with Freundlich isotherm model. Que@AgNPs result in the loosening and unfolding of lysozyme/γ-globulin/fibrinogen backbone, and the content of α-helix (lysozyme, fibrinogen) or β-sheet (γ-globulin) of the secondary structure increases with increasing of Que@AgNPs concentrations.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141878"},"PeriodicalIF":4.0,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143529404","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

Dye adsorption and magnetic properties of four complexes based on imidazole ligands

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2025-02-26 DOI: 10.1016/j.molstruc.2025.141849

Bo-Yu Liu, Hao Zhang, Tao Zeng, Tian-Cai Yue, Lu-Lu Wang, Duo-Zhi Wang

One dinuclear structure complex, Zn₂(L¹)₂Cl₄ (1), two coordination polymers (CPs), {[Cd(L¹)₂Cl₂]·2H₂O}n (2) and [Cd(L¹)₃(NO₃)₂]n (3), and one mononuclear structure complex, [Co(L²)₂(H₂O)₄]·6H₂O (4) [L¹ = N-(pyridine-4-methyl)-1H-benzo[d]imidazole-2-amine, HL² = 4-(1H-imidazo[4,5-c]pyridine-2-yl)benzoic acid] have been successfully synthesized and characterized. Complexes 1 and 4 exhibit zero-dimensional (0D) structures, complex 2 has a two-dimensional (2D) structure, and complex 3 displays a one-dimensional (1D) structure. Complexes 1–3 exhibit good adsorption properties toward the anionic dye Congo red (CR), with adsorption capacities of 1018, 222, and 990 mg·g⁻¹, respectively. Additionally, the results of magnetic property studies showed that complex 4 exhibits antiferromagnetic behavior.

{"title":"Dye adsorption and magnetic properties of four complexes based on imidazole ligands","authors":"Bo-Yu Liu, Hao Zhang, Tao Zeng, Tian-Cai Yue, Lu-Lu Wang, Duo-Zhi Wang","doi":"10.1016/j.molstruc.2025.141849","DOIUrl":"10.1016/j.molstruc.2025.141849","url":null,"abstract":"<div><div>One dinuclear structure complex, Zn₂(<strong>L<sup>1</sup></strong>)₂Cl₄ (<strong>1</strong>), two coordination polymers (CPs), {[Cd(<strong>L<sup>1</sup></strong>)₂Cl₂]·2H₂O}n (<strong>2</strong>) and [Cd(<strong>L<sup>1</sup></strong>)₃(NO₃)₂]n (<strong>3</strong>), and one mononuclear structure complex, [Co(<strong>L<sup>2</sup></strong>)₂(H₂O)₄]·6H₂O (<strong>4</strong>) [<strong>L<sup>1</sup></strong> = <em>N</em>-(pyridine-4-methyl)-1<em>H</em>-benzo[<em>d</em>]imidazole-2-amine, H<strong>L<sup>2</sup></strong> = 4-(1<em>H</em>-imidazo[4,5-<em>c</em>]pyridine-2-yl)benzoic acid] have been successfully synthesized and characterized. Complexes <strong>1</strong> and <strong>4</strong> exhibit zero-dimensional (0D) structures, complex <strong>2</strong> has a two-dimensional (2D) structure, and complex <strong>3</strong> displays a one-dimensional (1D) structure. Complexes <strong>1–3</strong> exhibit good adsorption properties toward the anionic dye Congo red (CR), with adsorption capacities of 1018, 222, and 990 mg·g⁻¹, respectively. Additionally, the results of magnetic property studies showed that complex <strong>4</strong> exhibits antiferromagnetic behavior.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141849"},"PeriodicalIF":4.0,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143487608","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

New thienopyrimidine-based derivatives: Design, synthesis, and biological evaluation as potent anticancer agents and VEGFR-2 inhibitors

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2025-02-26 DOI: 10.1016/j.molstruc.2025.141884

Myrna A. Farag, Manal M. Kandeel, Asmaa E. Kassab, Samar I. Faggal

A series of new thienopyrimidine (TP)-based derivatives were designed and synthesized in accordance with the structure-activity relationship (SAR) studies of VEGFR-2 inhibitors. The synthesized TP derivatives were inspected for their anti-proliferative activity on a panel of 60 different human cancer cell lines (NCI, USA). This preliminary in vitro anticancer screening revealed that three scaffolds 5a, 5g, and 5h were the most promising growth inhibitors at a dose of 10 µM therefore, they were further assessed at five dose concentrations. The GI₅₀, TGI, and LC₅₀ results were promising for the three scaffolds against the leukemia HL‐60 (TB) cell line. Therefore, their cytotoxic activity was examined against a normal blood cell line (Lymphocytes PCS-800-017), where compounds 5a, 5g, and 5h exhibited IC₅₀ values of 0.221, 0.386, and 0.269 µM, respectively against VEGFR-2 enzyme. They exerted their cytotoxic effect by proliferation inhibition of leukemia HL-60 (TB) cells in the G0-G1 phase. Furthermore, they significantly increased the total apoptotic ratio by 16.59, 11.01, and 13.05 folds, respectively. An increase in caspase-3 levels accompanied this apoptotic activity, where compound 5a demonstrated apoptotic caspase-3 levels of 4.99 folds, which was higher than that of Sorafenib (4.43 folds); while compounds 5g and 5h showed caspase-3 levels that were comparable to that of Sorafenib. Additionally, anti-angiogenic activity against human umbilical vascular endothelial cells (HUVECs) was performed using the wound healing migration assay. The wound closure percentage and migratory potential of HUVEC cells were significantly reduced after exposure to TPs 5a, 5g, and 5h for 72 h. These results were further explained by molecular docking studies using the crystal structure of VEGFR-2 receptor (PDB ID: 4ASD) which revealed the ability of TP derivatives to form a network of key interactions, known to be essential for VEGFR-2 inhibitors.

{"title":"New thienopyrimidine-based derivatives: Design, synthesis, and biological evaluation as potent anticancer agents and VEGFR-2 inhibitors","authors":"Myrna A. Farag, Manal M. Kandeel, Asmaa E. Kassab, Samar I. Faggal","doi":"10.1016/j.molstruc.2025.141884","DOIUrl":"10.1016/j.molstruc.2025.141884","url":null,"abstract":"<div><div>A series of new thienopyrimidine (TP)-based derivatives were designed and synthesized in accordance with the structure-activity relationship (SAR) studies of VEGFR-2 inhibitors. The synthesized TP derivatives were inspected for their anti-proliferative activity on a panel of 60 different human cancer cell lines (NCI, USA). This preliminary <em>in vitro</em> anticancer screening revealed that three scaffolds <strong>5a, 5g</strong>, and <strong>5h</strong> were the most promising growth inhibitors at a dose of 10 µM therefore, they were further assessed at five dose concentrations. The GI<sub>50</sub>, TGI, and LC<sub>50</sub> results were promising for the three scaffolds against the leukemia HL‐60 (TB) cell line. Therefore, their cytotoxic activity was examined against a normal blood cell line (Lymphocytes PCS-800-017), where compounds <strong>5a, 5g,</strong> and <strong>5h</strong> exhibited IC<sub>50</sub> values of 0.221, 0.386, and 0.269 µM, respectively against VEGFR-2 enzyme. They exerted their cytotoxic effect by proliferation inhibition of leukemia HL-60 (TB) cells in the G0-G1 phase. Furthermore, they significantly increased the total apoptotic ratio by 16.59, 11.01, and 13.05 folds, respectively. An increase in caspase-3 levels accompanied this apoptotic activity, where compound <strong>5a</strong> demonstrated apoptotic caspase-3 levels of 4.99 folds, which was higher than that of Sorafenib (4.43 folds); while compounds <strong>5g</strong> and <strong>5h</strong> showed caspase-3 levels that were comparable to that of Sorafenib. Additionally, anti-angiogenic activity against human umbilical vascular endothelial cells (HUVECs) was performed using the wound healing migration assay. The wound closure percentage and migratory potential of HUVEC cells were significantly reduced after exposure to TPs <strong>5a, 5g,</strong> and <strong>5h</strong> for 72 h. These results were further explained by molecular docking studies using the crystal structure of VEGFR-2 receptor (PDB ID: 4ASD) which revealed the ability of TP derivatives to form a network of key interactions, known to be essential for VEGFR-2 inhibitors.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141884"},"PeriodicalIF":4.0,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143535065","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

Temperature-dependent IR and dielectric properties, and DFT calculations (FMOs and ELF), of 2-amino-3-nitropyridinium hydrogen sulfate monohydrate

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2025-02-26 DOI: 10.1016/j.molstruc.2025.141839

Soulayma Mtar , Mirosław Mączka , Szymon Smółka , Paulina Peksa , Adam Sieradzki , Sergiu Shova , Mohamed Boujelbene

This study investigates the structural, temperature-dependent IR and dielectric properties, along with the DFT calculations of 2-amino-3-nitropyridinium hydrogen sulfate monohydrate (abbreviated as 2A3NP) (C₅H₆N₃O₂)·HSO₄·H₂O, a compound with potential nonlinear optical applications. Single-crystal X-ray diffraction analyses confirm an orthorhombic, non-centrosymmetric structure, stabilized by hydrogen bonding between the organic cation, hydrogen sulfate anions, and water molecules. Temperature-dependent IR spectroscopy reveals shifts in vibrational modes associated with hydrogen bonding, reflecting molecular dynamics and thermal effects. Dielectric analysis shows temperature-sensitive conductivity, with proton hopping and relaxation processes. DFT calculation provides insights into the electronic structure, highlighting the HOMO-LUMO gap of 3.42 eV and electron localization, which aligns well with the optical results. These findings deepen our understanding of the temperature-dependent vibration bands and dielectric behavior of 2A3NP-based compounds and emphasize the compound's potential in electronic and optical applications where stability and controlled conductivity are essential.

{"title":"Temperature-dependent IR and dielectric properties, and DFT calculations (FMOs and ELF), of 2-amino-3-nitropyridinium hydrogen sulfate monohydrate","authors":"Soulayma Mtar , Mirosław Mączka , Szymon Smółka , Paulina Peksa , Adam Sieradzki , Sergiu Shova , Mohamed Boujelbene","doi":"10.1016/j.molstruc.2025.141839","DOIUrl":"10.1016/j.molstruc.2025.141839","url":null,"abstract":"<div><div>This study investigates the structural, temperature-dependent IR and dielectric properties, along with the DFT calculations of 2-amino-3-nitropyridinium hydrogen sulfate monohydrate (abbreviated as 2A3NP) (C<sub>5</sub>H<sub>6</sub>N<sub>3</sub>O<sub>2</sub>)·HSO<sub>4</sub>·H<sub>2</sub>O, a compound with potential nonlinear optical applications. Single-crystal X-ray diffraction analyses confirm an orthorhombic, non-centrosymmetric structure, stabilized by hydrogen bonding between the organic cation, hydrogen sulfate anions, and water molecules. Temperature-dependent IR spectroscopy reveals shifts in vibrational modes associated with hydrogen bonding, reflecting molecular dynamics and thermal effects. Dielectric analysis shows temperature-sensitive conductivity, with proton hopping and relaxation processes. DFT calculation provides insights into the electronic structure, highlighting the HOMO-LUMO gap of 3.42 eV and electron localization, which aligns well with the optical results. These findings deepen our understanding of the temperature-dependent vibration bands and dielectric behavior of 2A3NP-based compounds and emphasize the compound's potential in electronic and optical applications where stability and controlled conductivity are essential.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141839"},"PeriodicalIF":4.0,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143561956","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, structures, theoretical studies and luminescent properties of copper(I) complexes with C-Cl⋯π interactions

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2025-02-26 DOI: 10.1016/j.molstruc.2025.141881

Meng-Xia Ma , Ting-Hong Huang , Jie Zhao

Based on 2-(6-methylpyridin-2-yl)-1H-phenanthro[9,10-d]imidazole (PyPhen), two new copper(I) complexes, [Cu(PPh₃)₂(PyPhen)]BF₄ · CHCl₃ (1) and [Cu(DPEphos)(PyPhen)] BF₄ · 2CHCl₃(2) (PPh₃=triphenylphosphine, DPEphos= bis(2-diphenylphosphinophenyl)ether) have been prepared and characterized by IR, ¹H NMR, ³¹P NMR, SEM and X-ray crystal structure analysis. Structural analysis indicate that each Cu⁺ in 1 and 2 contains a distorted-tetrahedral [Cu(NN)(PP)]⁺moiety, and except inter/intra-molecular CH^…π and π⋯π weak interactions being found in crystal structures, the CCl⋯π interactions between the Cl atoms from CHCl₃ and the adjacent phenyl ring from phosphine ligand (PPh₃ or DPEphos) are observed with the Cl^…π distances of 3.526, 3.721 Å for 1 and 3.399, 3.545 Å for 2. DFT studies demonstrate that the HOMOs in 1 and 2 are mainly composed of copper d-orbital and phosphine ligand, while the LUMOs are primarily related to PyPhen, and the cations of complexes 1 and 2 at methanol, pyridine, dichloromethane and nitrobenzene would have some variation in the HOMO/ LUMO energies, HOMO → LUMO energy gap, Mülliken atomic charges and dipole moments. In addition, the solid-state luminescent properties of complexes 1 and 2 show that the maximum emission decay time and quantum yield reach 193 μs and 2.20 %, respectively.

{"title":"Synthesis, structures, theoretical studies and luminescent properties of copper(I) complexes with C-Cl⋯π interactions","authors":"Meng-Xia Ma , Ting-Hong Huang , Jie Zhao","doi":"10.1016/j.molstruc.2025.141881","DOIUrl":"10.1016/j.molstruc.2025.141881","url":null,"abstract":"<div><div>Based on 2-(6-methylpyridin-2-yl)-1H-phenanthro[9,10-d]imidazole (PyPhen), two new copper(I) complexes, [Cu(PPh<sub>3</sub>)<sub>2</sub>(PyPhen)]BF<sub>4</sub> · CHCl<sub>3</sub> (<strong>1</strong>) and [Cu(DPEphos)(PyPhen)] BF<sub>4</sub> · 2CHCl<sub>3</sub>(<strong>2</strong>) (PPh<sub>3</sub>=triphenylphosphine, DPEphos= bis(2-diphenylphosphinophenyl)ether) have been prepared and characterized by IR, <sup>1</sup>H NMR, <sup>31</sup>P NMR, SEM and X-ray crystal structure analysis. Structural analysis indicate that each Cu<sup>+</sup> in <strong>1</strong> and <strong>2</strong> contains a distorted-tetrahedral [Cu(NN)(PP)]<sup>+</sup>moiety, and except inter/intra-molecular C<img>H<sup>…</sup>π and π⋯π weak interactions being found in crystal structures, the C<img>Cl⋯π interactions between the Cl atoms from CHCl<sub>3</sub> and the adjacent phenyl ring from phosphine ligand (PPh<sub>3</sub> or DPEphos) are observed with the Cl<sup>…</sup>π distances of 3.526, 3.721 Å for <strong>1</strong> and 3.399, 3.545 Å for <strong>2</strong>. DFT studies demonstrate that the HOMOs in <strong>1</strong> and <strong>2</strong> are mainly composed of copper d-orbital and phosphine ligand, while the LUMOs are primarily related to PyPhen, and the cations of complexes <strong>1</strong> and <strong>2</strong> at methanol, pyridine, dichloromethane and nitrobenzene would have some variation in the HOMO/ LUMO energies, HOMO → LUMO energy gap, Mülliken atomic charges and dipole moments. In addition, the solid-state luminescent properties of complexes <strong>1</strong> and <strong>2</strong> show that the maximum emission decay time and quantum yield reach 193 μs and 2.20 %, respectively.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141881"},"PeriodicalIF":4.0,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143551188","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

Fe-doped NH2-MIL-125(Ti) for enhanced photo-oxidation/reduction properties

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2025-02-26 DOI: 10.1016/j.molstruc.2025.141844

Chao-Wei Luo , Hao-Hua Huang , Xiong Jie , Di-Yang Peng , Chao-Rong Chen , Hong-Yan Zeng

To improve the light-harvesting capability and electron-hole separation efficiency, a novel Fe-doped NH₂-MIL-125(Ti) (Fe-MOF(Ti)) photocatalyst was prepared via one-step solvothermal method. The band structure, light-absorption capacity and photocatalytic performances of the Fe-MOF(Ti) were improved by adjusting the Fe-doping amount in the NH₂-MIL-125(Ti). The moderate Fe-doping facilitated the visible-light capture and separation of photogenerated charge carriers, contributing to the photocatalytic activity for Cr(VI) reduction and methyl orange (MO) degradation under visible-light. As expected, the optimal Fe_3.0-MOF(Ti) signified enhanced photooxidation-reduction properties in the absent of additives, which Cr(VI) reduction and MO degradation efficiencies were 1.5 and 1.2 times than those of the pristine NH₂-MIL-125(Ti). Furthermore, the possible photocatalytic mechanisms for Cr(VI) reduction and MO degradation over the Fe-MOF(Ti) were proposed, respectively. The present work paved a way to design and prepare high-performance MOF-based photocatalysts for environmental remediation.

为了提高光收集能力和电子-空穴分离效率，通过一步溶热法制备了一种新型的掺Fe NH2-MIL-125(Ti)（Fe-MOF(Ti)）光催化剂。通过调节 NH2-MIL-125(Ti)中的铁掺杂量，Fe-MOF(Ti)的能带结构、光吸收能力和光催化性能都得到了改善。适度的 Fe 掺杂有利于可见光捕获和分离光生电荷载流子，从而提高了可见光下还原 Cr(VI) 和降解甲基橙 (MO) 的光催化活性。正如预期的那样，在没有添加剂的情况下，最佳的 Fe3.0-MOF(Ti) 具有更强的光氧化还原特性，其六价铬还原效率和 MO 降解效率分别是原始 NH2-MIL-125(Ti) 的 1.5 倍和 1.2 倍。此外，还分别提出了Fe-MOF(Ti)降解Cr(VI)和MO的可能光催化机制。本研究为设计和制备用于环境修复的高性能 MOF 基光催化剂铺平了道路。

{"title":"Fe-doped NH2-MIL-125(Ti) for enhanced photo-oxidation/reduction properties","authors":"Chao-Wei Luo , Hao-Hua Huang , Xiong Jie , Di-Yang Peng , Chao-Rong Chen , Hong-Yan Zeng","doi":"10.1016/j.molstruc.2025.141844","DOIUrl":"10.1016/j.molstruc.2025.141844","url":null,"abstract":"<div><div>To improve the light-harvesting capability and electron-hole separation efficiency, a novel Fe-doped NH<sub>2</sub>-MIL-125(Ti) (Fe-MOF(Ti)) photocatalyst was prepared via one-step solvothermal method. The band structure, light-absorption capacity and photocatalytic performances of the Fe-MOF(Ti) were improved by adjusting the Fe-doping amount in the NH<sub>2</sub>-MIL-125(Ti). The moderate Fe-doping facilitated the visible-light capture and separation of photogenerated charge carriers, contributing to the photocatalytic activity for Cr(VI) reduction and methyl orange (MO) degradation under visible-light. As expected, the optimal Fe<sub>3.0</sub>-MOF(Ti) signified enhanced photooxidation-reduction properties in the absent of additives, which Cr(VI) reduction and MO degradation efficiencies were 1.5 and 1.2 times than those of the pristine NH<sub>2</sub>-MIL-125(Ti). Furthermore, the possible photocatalytic mechanisms for Cr(VI) reduction and MO degradation over the Fe-MOF(Ti) were proposed, respectively. The present work paved a way to design and prepare high-performance MOF-based photocatalysts for environmental remediation.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141844"},"PeriodicalIF":4.0,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143527564","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

Cytotoxicity, CT-DNA/BSA interaction and antioxidant activity of Ni(II), Cu(II) and Zn(II) complexes derived from a design nematogenic L-Alanyl-glycine based Schiff base ligand

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2025-02-26 DOI: 10.1016/j.molstruc.2025.141858

Jagritima Chetia , Hunshisha Pyngrope , Bandashisha Kharpan , Snehashish Modak , Tamanna Aktar , Abhijit Shyam , Pradip C. Paul , Debasish Maiti , Paritosh Mondal

A new mesogenic L-Alanyl-glycine peptide-based Schiff base ligand and its Ni(II), Cu(II), and Zn(II) complexes have been successfully synthesised and characterised through various spectroscopic techniques and elemental analysis. The anticancer potential of these peptide-based Schiff base complexes was assessed against the A-549 lung adenocarcinoma cell line, revealing that the NiL₂ complex exhibited the highest cytotoxic activity, surpassing that of the CuL₂ and ZnL₂ complexes. The in vitro interactions of these metal complexes with biomolecules, specifically CT-DNA and BSA, were analysed using photophysical techniques, demonstrating that the CuL₂ and ZnL₂ complexes exhibited the strongest binding affinity among the tested compounds. Additionally, their antioxidant activity was evaluated through a DPPH (1,1-diphenyl-2-picryl-hydrazyl) assay, wherein the Cu(II) complex emerged as the most effective free radical scavenger. Analysis of mesogenic properties indicated that, while the ligand itself exhibited nematic mesogenicity, its metal complexes were non-mesogenic. Furthermore, density functional theory (DFT) calculations were conducted to obtain the energy-optimized structures of the synthesised compounds, providing insights into their molecular stability and electronic properties.

{"title":"Cytotoxicity, CT-DNA/BSA interaction and antioxidant activity of Ni(II), Cu(II) and Zn(II) complexes derived from a design nematogenic L-Alanyl-glycine based Schiff base ligand","authors":"Jagritima Chetia , Hunshisha Pyngrope , Bandashisha Kharpan , Snehashish Modak , Tamanna Aktar , Abhijit Shyam , Pradip C. Paul , Debasish Maiti , Paritosh Mondal","doi":"10.1016/j.molstruc.2025.141858","DOIUrl":"10.1016/j.molstruc.2025.141858","url":null,"abstract":"<div><div>A new mesogenic L-Alanyl-glycine peptide-based Schiff base ligand and its Ni(II), Cu(II), and Zn(II) complexes have been successfully synthesised and characterised through various spectroscopic techniques and elemental analysis. The anticancer potential of these peptide-based Schiff base complexes was assessed against the A-549 lung adenocarcinoma cell line, revealing that the NiL₂ complex exhibited the highest cytotoxic activity, surpassing that of the CuL₂ and ZnL₂ complexes. The <em>in vitro</em> interactions of these metal complexes with biomolecules, specifically CT-DNA and BSA, were analysed using photophysical techniques, demonstrating that the CuL₂ and ZnL₂ complexes exhibited the strongest binding affinity among the tested compounds. Additionally, their antioxidant activity was evaluated through a DPPH (1,1-diphenyl-2-picryl-hydrazyl) assay, wherein the Cu(II) complex emerged as the most effective free radical scavenger. Analysis of mesogenic properties indicated that, while the ligand itself exhibited nematic mesogenicity, its metal complexes were non-mesogenic. Furthermore, density functional theory (DFT) calculations were conducted to obtain the energy-optimized structures of the synthesised compounds, providing insights into their molecular stability and electronic properties.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141858"},"PeriodicalIF":4.0,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143535072","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

Binding thermodynamics of 1,3-bis(((E-1H-pyrrol-2-yl) methylene) amino) propan-2-ol palladium(II) with HSA and its intercalative behaviour in ctDNA

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2025-02-26 DOI: 10.1016/j.molstruc.2025.141880

Sheldon Sookai, Ayanda Majoka, Manuel A. Fernandes, Monika Nowakowska

The development of novel metallodrugs needs to be investigated against several criteria: (i) whether the metallodrug remains intact and what species are present at different pH levels, (ii) the stability of the drug in serum and its components, (iii) a proposed mode of action (MOA), such as its interaction with DNA, and (iv) monitoring its binding to human serum albumin (HSA), the most abundant blood protein responsible for transporting many exogenous compounds. Here, Ni(II), Pd(II) and Pt(II) chelates of a tetradentate 1,3-bis(((E-1H-pyrrol-2-yl) methylene) amino) propan-2-ol ligand, H2 L, were intended to be assessed for their stability at varying pH's and in human serum. . However, only PdL and PtL were sufficiently stable and resisted demetallation. Thereafter, we aimed to delineate how the identity of the stable d8 metal ion impacts the compound's affinity for calf thymus DNA (ctDNA). The data acquired indicates that only PdL bound to ctDNA with a

K_{a}

0.114 (± 0.02) × 104 M through intercalation confirmed by UV-LD spectroscopy and in silico molecular dynamic (MD) simulations. Finally, we found that PdL binds to HSA in a 2:1 ratio occupying both major drug binding sites on the protein with a

K_{a}

∼6.56 ×103 M–1 at 37 °C. The thermodynamics reflect enthalpically driven ligand uptake, hinging mainly on London dispersion forces (metal ion dependent), along with general multi-site binding (i.e., 2 PdL per HSA). Although far- and near-UV CD spectroscopy indicated that the optically inactive ligands negligibly perturb the secondary and tertiary structure of HSA, substantial induced CD (ICD) spectra were recorded for the protein-bound ligands and could be simulated by hybrid QM:MM TD-DFT methods. This study highlights a step-by-step guide in going about physical biochemistry and in silico methods to analyse novel drugs.

{"title":"Binding thermodynamics of 1,3-bis(((E-1H-pyrrol-2-yl) methylene) amino) propan-2-ol palladium(II) with HSA and its intercalative behaviour in ctDNA","authors":"Sheldon Sookai, Ayanda Majoka, Manuel A. Fernandes, Monika Nowakowska","doi":"10.1016/j.molstruc.2025.141880","DOIUrl":"10.1016/j.molstruc.2025.141880","url":null,"abstract":"<div><div>The development of novel metallodrugs needs to be investigated against several criteria: (i) whether the metallodrug remains intact and what species are present at different pH levels, (ii) the stability of the drug in serum and its components, (iii) a proposed mode of action (MOA), such as its interaction with DNA, and (iv) monitoring its binding to human serum albumin (HSA), the most abundant blood protein responsible for transporting many exogenous compounds. Here, Ni(II), Pd(II) and Pt(II) chelates of a tetradentate 1,3-bis(((E-1H-pyrrol-2-yl) methylene) amino) propan-2-ol ligand, H2 L, were intended to be assessed for their stability at varying pH's and in human serum. . However, only PdL and PtL were sufficiently stable and resisted demetallation. Thereafter, we aimed to delineate how the identity of the stable d8 metal ion impacts the compound's affinity for calf thymus DNA (ctDNA). The data acquired indicates that only PdL bound to ctDNA with a <span><math><msub><mi>K</mi><mi>a</mi></msub></math></span> 0.114 (± 0.02) × 104 M through intercalation confirmed by UV-LD spectroscopy and in silico molecular dynamic (MD) simulations. Finally, we found that PdL binds to HSA in a 2:1 ratio occupying both major drug binding sites on the protein with a <span><math><msub><mi>K</mi><mi>a</mi></msub></math></span> ∼6.56 ×103 M–1 at 37 °C. The thermodynamics reflect enthalpically driven ligand uptake, hinging mainly on London dispersion forces (metal ion dependent), along with general multi-site binding (i.e., 2 PdL per HSA). Although far- and near-UV CD spectroscopy indicated that the optically inactive ligands negligibly perturb the secondary and tertiary structure of HSA, substantial induced CD (ICD) spectra were recorded for the protein-bound ligands and could be simulated by hybrid QM:MM TD-DFT methods. This study highlights a step-by-step guide in going about physical biochemistry and in silico methods to analyse novel drugs.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141880"},"PeriodicalIF":4.0,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143534897","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 of Eu, Sm and Dy metal-organic framework nanosheets based on pyridyl carboxylic acid and their cytotoxic mechanism in vitro

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2025-02-25 DOI: 10.1016/j.molstruc.2025.141853

Xin Luo , Siying Chong , Yang Li , Shuangyan Wu , Yaguang Sun , Mingchang Zhu , Ying Zhang , Chiyu Sun

The rational design of Ln-MOF nanosheets (NSs) with tunable and ultrathin structure is promising in tumor therapy. A series of Ln-DPIA1–3 (Ln = Eu, Sm and Dy) MOF NSs were prepared by the hydrothermal method. Ln-DPIA1–3 MOF NSs were characterized by SC-XRD, PXRD, NMR, HRMS and FT-IR spectra, TG and EA. The morphology and element distribution of complexes was observed by SEM, TEM and EDS. The malignant biological behavior of Ln-DPIA1–3 MOF NSs against BxPC-3 cells was studied by MTT assay, flow cytometry and fluorescence imaging. Ln-DPIA1–3 MOF NSs exhibited moderate cytotoxicity against BxPC-3 cells, especially for Eu-DPIA with IC₅₀ value of 10.08 μg/mL. Cytotoxic mechanism of the complexes was investigated through competitive binding assay, DNA binding affinity determination, DNA cleavage and molecular docking analysis. In addition, ADME parameter for Ln-DPIA1–3 MOF NSs were simulated. As a result, the complexes inserted to DNA instead of EtBr and strengthened DNA cleavage. Moreover, the DNA binding constant for Eu-DPIA was highest among Ln-DPIA1–3 MOF NSs, and Eu-DPIA interacted with target DNA through multiple hydrogen bonds.

{"title":"Synthesis of Eu, Sm and Dy metal-organic framework nanosheets based on pyridyl carboxylic acid and their cytotoxic mechanism in vitro","authors":"Xin Luo , Siying Chong , Yang Li , Shuangyan Wu , Yaguang Sun , Mingchang Zhu , Ying Zhang , Chiyu Sun","doi":"10.1016/j.molstruc.2025.141853","DOIUrl":"10.1016/j.molstruc.2025.141853","url":null,"abstract":"<div><div>The rational design of Ln-MOF nanosheets (NSs) with tunable and ultrathin structure is promising in tumor therapy. A series of Ln-DPIA1–3 (Ln = Eu, Sm and Dy) MOF NSs were prepared by the hydrothermal method. Ln-DPIA1–3 MOF NSs were characterized by SC-XRD, PXRD, NMR, HRMS and FT-IR spectra, TG and EA. The morphology and element distribution of complexes was observed by SEM, TEM and EDS. The malignant biological behavior of Ln-DPIA1–3 MOF NSs against BxPC-3 cells was studied by MTT assay, flow cytometry and fluorescence imaging. Ln-DPIA1–3 MOF NSs exhibited moderate cytotoxicity against BxPC-3 cells, especially for Eu-DPIA with IC<sub>50</sub> value of 10.08 μg/mL. Cytotoxic mechanism of the complexes was investigated through competitive binding assay, DNA binding affinity determination, DNA cleavage and molecular docking analysis. In addition, ADME parameter for Ln-DPIA1–3 MOF NSs were simulated. As a result, the complexes inserted to DNA instead of EtBr and strengthened DNA cleavage. Moreover, the DNA binding constant for Eu-DPIA was highest among Ln-DPIA1–3 MOF NSs, and Eu-DPIA interacted with target DNA through multiple hydrogen bonds.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141853"},"PeriodicalIF":4.0,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143508080","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

Insights into Novel Isoniazide Encompassing triazolo[4,3-b][1,2,4]triazoles as Anti-TB, antioxidant and antidiabetic agents: A spectral analysis, DFT calculations, ADME, In vitro, and in silico molecular modeling studies

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2025-02-25 DOI: 10.1016/j.molstruc.2025.141876

Parveen Rajesab , Basavarajaiah Suliphuldevara Mathada , Vidya Niranjan , Anushree Maurya , Anagha S. Setlur , Onkar Prasad , K. Chandrashekar , Leena Sinha

Synthesis of a molecule with impartial biological activities against an explicit objective is always a demanding task. We herein report the synthesis, DFT calculation and biological activities of novel 3-(4-substituted phenyl)-7-methyl-6-(pyridin-4-yl)-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole 4(a-h) by making use of isoniazide. Structure conformations all these novel compounds were analysed by using FTIR, NMR (¹H, and ¹³C), mass and elemental analysis. The DFT calculations were analysed for the selected compounds by applying the DFT/B3LYP/6–311++G(d,p) method. The drug-likeness predictions were disclosed for the synthesised compounds. The in vitro biological activities were disclosed for all the novel compounds. Amongst, the compound 4f showed excellent biological activity with IC₅₀ value 10.21±0.80 μg/ml, 10.21±0.42 μg/ml, and 20.46±0.05 μg/ml for anti-TB, antioxidant and antidiabetic activities respectively. Further, the synthesised compounds were taken for the in silico molecular modeling against mycobacterium tuberculosis enoyl reductase (INHA) (PDB ID: 4TZK), cytochrome c peroxidase (PDB id: 2×08), and Human maltase-glucoamylase (PDB: 2QMJ).

{"title":"Insights into Novel Isoniazide Encompassing triazolo[4,3-b][1,2,4]triazoles as Anti-TB, antioxidant and antidiabetic agents: A spectral analysis, DFT calculations, ADME, In vitro, and in silico molecular modeling studies","authors":"Parveen Rajesab , Basavarajaiah Suliphuldevara Mathada , Vidya Niranjan , Anushree Maurya , Anagha S. Setlur , Onkar Prasad , K. Chandrashekar , Leena Sinha","doi":"10.1016/j.molstruc.2025.141876","DOIUrl":"10.1016/j.molstruc.2025.141876","url":null,"abstract":"<div><div>Synthesis of a molecule with impartial biological activities against an explicit objective is always a demanding task. We herein report the synthesis, DFT calculation and biological activities of novel 3-(4-substituted phenyl)-7-methyl-6-(pyridin-4-yl)-7<em>H</em>-[1,2,4]triazolo[4,3-b][1,2,4]triazole <strong>4(a-h)</strong> by making use of isoniazide. Structure conformations all these novel compounds were analysed by using FTIR, NMR (<sup>1</sup>H, and <sup>13</sup>C), mass and elemental analysis. The DFT calculations were analysed for the selected compounds by applying the DFT/B3LYP/6–311++G(d,p) method. The drug-likeness predictions were disclosed for the synthesised compounds. The <em>in vitro</em> biological activities were disclosed for all the novel compounds. Amongst, the compound <strong>4f</strong> showed excellent biological activity with IC<sub>50</sub> value 10.21±0.80 μg/ml, 10.21±0.42 μg/ml, and 20.46±0.05 μg/ml for anti-TB, antioxidant and antidiabetic activities respectively. Further, the synthesised compounds were taken for the <em>in silico</em> molecular modeling against <em>mycobacterium tuberculosis enoyl reductase</em> (INHA) (PDB ID: <span><span>4TZK</span><svg><path></path></svg></span>), <em>cytochrome c peroxidase</em> (PDB id: 2×08), and <em>Human maltase-glucoamylase</em> (PDB: <span><span>2QMJ</span><svg><path></path></svg></span>).</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141876"},"PeriodicalIF":4.0,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143529405","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