Journal of Molecular Structure最新文献

{"title":"Glycosyl structure guided design, synthesis and biological accessment of chitin degrading enzyme inhibitors with insecticidal activity","authors":"Yin Ai ,&nbsp;Yanjun Zhang ,&nbsp;Wei Chen ,&nbsp;Fang Li ,&nbsp;Xingyue Zhou ,&nbsp;Yanhong Dong ,&nbsp;Qing Yang ,&nbsp;Jianjun Zhang","doi":"10.1016/j.molstruc.2025.142457","DOIUrl":"10.1016/j.molstruc.2025.142457","url":null,"abstract":"<div><div>The synergistic action of GH18 chitinase and GH20 β−N−acetylhexosaminidase (Hex), two glycosylated hydrolase families, is crucial in the molting process of the Asian corn borer (<em>Ostrinia furnacalis</em>) and are regarded as important target for the development of green pesticides. Herein, two series of compounds <strong>A</strong> (15 compounds) and <strong>B</strong> (14 compounds) were synthesized to inhibit chitin degrading enzyme by the strategy of the multitarget. Enzyme activity experiments showed that the enzyme activity of <strong>B</strong>−series compounds was superior to <strong>A</strong>−series compounds, attributing to the strong hydrogen bond interaction between Glu328 and 1,3,4 thiadiazoline as well as hydrophilicity of 1,3,4 thiadiazoline. Thereinto, <strong>B12</strong> was shown to exhibit inhibitory activities against all four chitinolytic enzymes as C−glycoside thiadiazole inhibitors with K_i of 23.21 μM, 40.20 μM, 28.32 μM and 15.21 μM for <em>Of</em>ChtI, <em>Of</em>ChtII, <em>Of</em>Chi−h and <em>Of</em>Hex1, respectively, and possessed a favourable insecticidal activity (∼70 %) against <em>P. xylostella</em> and <em>O.furnacalis.</em> What's more, the hydrophobic effect and polar interaction played significant roles in the combination between <strong>B12</strong> with O<em>f</em>Hex1. Particularly, preliminary biological tests revealed that <strong>B12</strong> possessed certain inhibitory effect on the growth and development of <em>O.furnacalis</em> and <em>P. xylostella.</em> This study provides an example of using a multitarget strategy to develop C−glycoside thiadiazole as an insecticide precursor for the biodegradation of chitin.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142457"},"PeriodicalIF":4.0,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143879223","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Coordination polymers constructed from isomeric N‚N'-bis(pyridylmethyl)oxalamide and polycarboxylic acids: Metal and ligand effect on the structural diversity","authors":"Shu-Ling Yeh ,&nbsp;Jhao-Yu Ciou ,&nbsp;Su-Chun Wang ,&nbsp;Chia-Wen Lee ,&nbsp;Yen-Hsin Chen ,&nbsp;Yi-Lin Shen ,&nbsp;Tsun-Ren Chen ,&nbsp;Jhy-Der Chen","doi":"10.1016/j.molstruc.2025.142448","DOIUrl":"10.1016/j.molstruc.2025.142448","url":null,"abstract":"<div><div>Reactions of <em>N‚N'</em>-bis(3-pyridylmethyl)oxalamide (<strong>L¹</strong>) or <em>N‚N'</em>-bis(4-pyridylmethyl)oxalamide (<strong>L²</strong>) with polycarboxylic acid and divalent metal salt afforded eight coordination polymers, {[Cd(<strong>L¹</strong>)(1,3,5-HBTC)(H₂O)]·3H₂O}_n (1,3,5-H₃BTC = benzene-1,3,5-tricarboxylic acid), <strong>1</strong>, {[Cd(1,3,5-BTC)(H₂O)]·(H₂<strong>L²</strong>)_0.5·3H₂O}_n, <strong>2</strong>, {[Co₂(<strong>L²</strong>)(SDA)₂ (µ-OH₂)(H₂O)₂]·6H₂O}_n (H₂SDA = 4,4′-sulfonyldibenzoic acid), <strong>3</strong>, {[Zn(<strong>L²</strong>)_0.5(1,2,4,5-BTEC)_0.5(H₂O)]⋅2H₂O}_n (1,2,4,5-H₄BETC = 1,2,4,5-benzenetetracarboxylic acid), <strong>4</strong>, {[Ni(<strong>L²</strong>)(5-NIPA)(H₂O)]⋅H₂O}_n (5-H₂NIPA = 5-nitroisophthalic acid), <strong>5</strong>, {[Ni(<strong>L¹</strong>)(5-NIPA)(H₂O)]⋅H₂O}_n, <strong>6</strong>, {[Ni(<strong>L¹</strong>)_0.5(TBIP)(H₂O)₂]⋅H₂O}_n (H₂TBIP = 5‑tert-butylisophthalic acid), <strong>7</strong>, and {[Ni(<strong>L²</strong>)_1.5(TBIP)(H₂O)]⋅4H₂O}_n, <strong>8</strong>, which have been structurally characterized by using single crystal X-ray diffraction. Complexes <strong>1</strong> – <strong>4</strong> form a 1D chain with the 2,2,4C1 topology, a 3D framework with the <strong>sra</strong> topology, a 2-fold interpenetrated 3D framework with the <strong>dia</strong> topology and a 2D net with the <strong>bex</strong> topology, whereas <strong>5</strong> – <strong>8</strong> are 2D nets with 3,5L2, 2,4L3, 3-fold interpenetrated (10³)(10) and <strong>hcb</strong> topologies, respectively, revealing the metal and ligand-isomerism effect on the structural diversity. Luminescent properties of complexes <strong>1, 2</strong> and <strong>4</strong> and iodine adsorption of <strong>3</strong> are also evaluated. Reversible structural transformation upon water removal and adsorption can be shown for the desolvated complex <strong>3</strong>.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142448"},"PeriodicalIF":4.0,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143869313","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and characterization of iron oxide-thalidomide nanoconjugates for enhanced anti-inflammatory activities","authors":"Anoosha Sajjad ,&nbsp;Rakia Manzoor ,&nbsp;Affaf Sajjad ,&nbsp;Muhammad Mohsin ,&nbsp;Gamal A. Shazly ,&nbsp;Yousef A. Bin Jardan ,&nbsp;Rida Fatima ,&nbsp;Imran Ibrahim Shaikh","doi":"10.1016/j.molstruc.2025.142454","DOIUrl":"10.1016/j.molstruc.2025.142454","url":null,"abstract":"<div><div>Thalidomide, recognized for its anti-inflammatory, immunomodulatory, and antiemetic characteristics, is impeded due to its teratogenic effects. This research investigates the synthesis and characterization of iron oxide-thalidomide nanoconjugates (FeO_X-TH) in order to enhance its pharmacological activity. Iron oxide nanoparticles (FeO_X-NPs) were synthesized via a coprecipitation method and conjugated with thalidomide, as confirmed by UV–Vis, FTIR, XRD, SEM, and EDS analyses. UV–Vis and FTIR studies demonstrated distinct absorption peaks and molecular vibrations indicative of effective conjugation. XRD and EDS analysis confirmed the structure and composition of the resultant conjugates. Assays for anti-phospholipase A2 (PLA2) activity revealed a notable enhancement in inhibitory potential, with the FT4 conjugate reaching 71 % inhibition, surpassing FT3 at 67 %, FT2 at 44 %, FT1 at 11 %, and NPs free thalidomide at 40 %. The process of nanoconjugation enhanced anti-inflammatory activity in a dose-dependent manner. The findings highlight the potential of FeO_X-TH conjugates, particularly FT4, as effective agents against inflammatory and oncological disorders. The combination of nanotechnology and pharmacology offers a potential strategy to enhance thalidomide’s effectiveness, though further studies are required to evaluate its safety profile, including potential toxicity concerns.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142454"},"PeriodicalIF":4.0,"publicationDate":"2025-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143873816","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring the interaction between ABCL and HAG: a combined experimental and theoretical approach","authors":"Jia-Ping Huang,&nbsp;Hui Gu,&nbsp;Dong Chen,&nbsp;Yu-Ting Wu,&nbsp;Li Li,&nbsp;Shao-Liang Jiang,&nbsp;Jie-Hua Shi","doi":"10.1016/j.molstruc.2025.142450","DOIUrl":"10.1016/j.molstruc.2025.142450","url":null,"abstract":"<div><div>Abemaciclib (ABCL), as cell cycle-dependent kinase 4/6 inhibitor, is used to treat a variety of tumors, including breast, melanoma, and bladder cancer. The purpose of this paper was to comprehend the binding mechanism of ABCL to the plasma transport protein HAG using multi-spectroscopic approaches, molecular docking, and dynamic simulations. The outcomes revealed that the quenching constant of HAG caused by ABCL declined with the temperature rising, indicating that ABCL could extinguish endogenous fluorescence of HAG through the static quenching method. Thermodynamic analyses, competition experiments, and molecular dynamics simulations indicate that the main driving forces between ABCL and HAG are hydrogen bonding, hydrophobic interactions, and Van der Waals forces. The binding distance between the two was calculated from the FRET theory to be 2.94 nm. Molecular docking showed that ABCL binds within the hydrophobic cavity of HAG. Molecular dynamics simulations confirmed that the original configuration of HAG changed slightly upon incorporation of ABCL. Synchronous fluorescence analysis revealed a hypsochromic shift (∼1 nm) in the maximum emission wavelength of Tyr residues. This blue displacement phenomenon correlates with decreased microenvironmental polarity, likely induced by ABCL binding through two distinct mechanisms, including steric shielding effect and conformational restriction. Far-UV CD spectral results demonstrated subtle conformational perturbations in HAG upon ABCL binding, including α-helix content decreased from 1.84 % to 1.67 % and β-sheet content reduced from 41.92 % to 41.85 %. In addition, some common metal ions, for instance, Cu²⁺, Mg²⁺, Fe³⁺, Ca²⁺ and Zn²⁺ may cause the alteration in the binding constant between ABCL and HAG, resulting in changes in the action of ABCL.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142450"},"PeriodicalIF":4.0,"publicationDate":"2025-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143869157","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synchronous improvement in density and stability: Energetic salts of 4-dinitromethyl-1-nitropyrazole","authors":"Jianshuo Cheng ,&nbsp;Feng Yang ,&nbsp;Xianfeng Wang ,&nbsp;Shaijie Jiang ,&nbsp;Ming Lu ,&nbsp;Yuangang Xu","doi":"10.1016/j.molstruc.2025.142449","DOIUrl":"10.1016/j.molstruc.2025.142449","url":null,"abstract":"<div><div>High-energy-density materials (HEDMs) based on five-membered nitrogen heterocycles functionalized with dinitromethyl groups hold significant potential but face challenges in balancing energy and stability. While dinitromethyl derivatives of azoles and oxadiazoles exhibit high enthalpies of formation and detonation performance, their inherent acidity, mechanical sensitivities, and poor stability limit practical applications. Energetic salts have been widely explored to enhance stability, yet most reported salts suffer from reduced densities compared to their neutral analogs. Herein, we report the synthesis and characterization of a novel meta-substituted dinitromethylpyrazole derivative, 4-dinitromethyl-1-nitropyrazole (<strong>5</strong>), and its ammonium (<strong>6a</strong>), hydrazinium (<strong>6b</strong>), and hydroxylammonium (<strong>6c</strong>) salts. Remarkably, all three salts exhibit superior densities (1.81–1.89 g cm⁻³), surpassing that of neutral <strong>5</strong> (1.74 g cm⁻³), while maintaining enhanced thermal stabilities and reduced mechanical sensitivities. Single-crystal X-ray diffraction and theoretical calculations jointly reveal that the structural transformation from a twisted neutral molecule to a planar dinitromethyl anion, driven by deprotonation, induces a synergistic interplay of intermolecular forces. This transition fosters robust hydrogen-bond networks, intensified <em>π-π</em> stacking interactions, and elevated packing coefficients, while simultaneously enhancing aromaticity and conjugation effects. Concurrently, destabilizing O···O repulsions are significantly reduced. These combined structural and electronic modifications collectively contribute to superior density and thermochemical stability, overcoming the typical density loss observed in analogous systems. This work challenges the conventional limitations of ionic HEDMs and provides a strategic approach to designing high-density, low-sensitivity energetic salts through rational substitution and crystal engineering. The results highlight the critical role of molecular geometry and counterion selection in achieving balanced energetic performance, offering new avenues for advancing HEDM development.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142449"},"PeriodicalIF":4.0,"publicationDate":"2025-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143864840","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Palladium(II) oxime complex: synthesis, structural characterization, and antiproliferative effects on HepG-2 cells via the P53/Caspase-3 pathway","authors":"Abdulrahman Alhadhrami","doi":"10.1016/j.molstruc.2025.142394","DOIUrl":"10.1016/j.molstruc.2025.142394","url":null,"abstract":"<div><div>Quadridentate oxime organic ligand (H₂L) and its Pd(II) chelate were prepared and structurally elucidated using analytical and spectroscopic techniques. The geometry optimization and structural analysis of palladium(II)-based oxime complex was achieved by density functional theory approach and PXRD data processing of [PdL] complex spectrum by Expo 2014 software.</div><div>The slightly distorted square–planar is the coordination polyhedron geometry of [PdL] complex. The ability of free H₂L and [PdL] to bind to ct-DNA was tested, and the results obtained showed good agreement with the results of biological studies and molecular docking calculations. The findings from biological studies demonstrate that the [PdL] complex has significant antiproliferative effects on various human cancer cell lines, with the strongest efficacy observed in HepG-2 cells. The [PdL] complex induces apoptosis without causing necrosis and leads to cell cycle arrest at the Pre G1 and G2/M phases while reducing the S phase and cell proliferation. This apoptotic cell death is associated with the P53/caspase 3 pathway, as treatment with the [PdL] complex results in increased P53 expression and activation of caspase 3. Furthermore, the [PdL] complex reduces metastasis in HepG-2 cells after 48 h of treatment, likely due to its strong binding affinity to cancer cell DNA. In conclusion, the [PdL] complex shows potential as a chemotherapeutic agent for liver cancer, as it can induce apoptosis and decrease both cell proliferation and metastasis, which are essential characteristics of effective chemotherapeutic agents.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142394"},"PeriodicalIF":4.0,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143855906","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Viscoelastic fluids prepared by long chain fatty acid mixture-DMCHA ionic liquid surfactant: Two steps for recycling via pH regulation","authors":"Xingyu Lin ,&nbsp;Hongsheng Lu ,&nbsp;Ruoxin Zhang ,&nbsp;Ziteng Yang ,&nbsp;Yong Zhang ,&nbsp;Li Wang ,&nbsp;Baiwen Huang","doi":"10.1016/j.molstruc.2025.142442","DOIUrl":"10.1016/j.molstruc.2025.142442","url":null,"abstract":"<div><div>Ionic liquid surfactants (ILSs) show great potential for forming wormlike micelles (WLMs) due to their tunable molecular structures. However, their economic and environmental sustainability remains challenging. In this study, a fully recyclable PS-DMCHA ILSs was synthesized from a 1:1 molar mixture of palmitic acid (PA) and stearic acid (SA) (denoted PS) with <em>N, N</em>-dimethylcyclohexylamine (DMCHA). The HOMO, LUMO and molecular electrostatic potential were calculated by Dmol 3 with PBE functional. The formation of WLMs was confirmed through surface tension measurements, rheological analysis, and Cryo-TEM imaging. The recyclability of PS and DMCHA was validated using FTIR, ¹H NMR and molecular dynamics simulation. Results revealed that electrostatic interactions and proton transfer drive the formation of ILSs. The long carbon chain of PS contributes to the low surface tension of the ionic liquid system. The combination of PA and SA enables the formation of an ionic liquid at room temperature. When the concentration of ILSs exceeded 6.31 wt %, a wormlike network was formed. Under acidic conditions (pH&lt;4), PS was fully precipitated from the viscoelastic fluids as a solid and separated out, while DMCHA was recovered under basic conditions (pH&gt;12). This study offers valuable insights into enhancing both the economic and environmental feasibility of WLMs as recyclable fracturing fluid systems.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142442"},"PeriodicalIF":4.0,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143873768","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Multifunctional chiral dinuclear DyIII enantiomeric pairs: showing single-molecule magnet behaviors with very strong third-harmonic generation responses","authors":"Rong-Min Wei ,&nbsp;Hui Hu ,&nbsp;Min Yang ,&nbsp;Da-Shuai Zhang ,&nbsp;Dunqing Wang ,&nbsp;Chunxiao Jia ,&nbsp;Fengcai Li ,&nbsp;Xi-Li Li ,&nbsp;Cai-Ming Liu","doi":"10.1016/j.molstruc.2025.142445","DOIUrl":"10.1016/j.molstruc.2025.142445","url":null,"abstract":"<div><div>Using the precursor Dy(tta)₃(H₂O)₂ to react with enantiopure bis-bidentate N-donors (L_<em>R</em>/L_<em>S</em>) at a 2:1 stoichiometric ratio, respectively, a pair of chiral dinuclear Dy^III enantiomers formulated as [Dy₂(tta)₆(L<em>_R</em>)]·0_·5H₂O (<strong>D-1</strong>) and [Dy₂(tta)₆(L<em>_S</em>)]·0_·5H₂O (<strong>L-1</strong>) were attained and structurally characterized, in which Htta = 4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedione and L<em>_R</em>/L<em>_S</em> = (-)/(+)-2,5-<em>bis</em>(4′,5′-pinene-2′-pyridyl)pyrazine. They not only show single-molecule magnet (SMM) behaviors at a zero dc field but also display simultaneously second- and third-harmonic generation (SHG and THG) responses. More notably, the THG intensities of <strong>D-1</strong>/<strong>L-1</strong> are very strong (as high as 375/350 × <em>α</em>-SiO₂), which are 13 and 12 times larger than that of the only THG-active Dy(tta)₃(H₂O)₂ (29 × <em>α</em>-SiO₂), respectively. This finding indicates that introducing L<em>_R</em> and L<em>_S</em> bearing symmetric molecular structures with large π-conjugated systems into Dy(tta)₃(H₂O)₂ not only leads to the occurrence of the SHG response but also significantly enhances the THG performance.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142445"},"PeriodicalIF":4.0,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143856021","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and evaluation of Cu(0)/UiO-66 metal-organic frameworks as heterogeneous nanocatalysts for esterification of aryl aldehydes","authors":"Chou-Yi Hsu ,&nbsp;Anjan Kumar ,&nbsp;Ahmed M. Naglah ,&nbsp;Yashwantsinh Jadeja ,&nbsp;Suhas Ballal ,&nbsp;Shaker Al-Hasnaawei ,&nbsp;Abhayveer Singh ,&nbsp;T. Krithiga ,&nbsp;Subhashree Ray ,&nbsp;Bhavik Jain","doi":"10.1016/j.molstruc.2025.142441","DOIUrl":"10.1016/j.molstruc.2025.142441","url":null,"abstract":"<div><div>The research centered on the development of Cu(0)/UiO-66, a zirconium-based metal-organic framework known for its nanoporous structure and significant surface area. This material was synthesized via a solvothermal method, incorporating preformed copper nanoparticles directly into the framework. Detailed characterization was performed using a range of analytical techniques, such as inductively coupled plasma (ICP), powder X-ray diffraction (PXRD), scanning electron microscopy (SEM), thermogravimetric analysis (TGA), energy-dispersive X-ray spectroscopy (EDS), and Brauer-Emmett-Teller (BET). Notably, Cu(0)/UiO-66 demonstrated outstanding catalytic efficiency in the esterification of aryl aldehydes under gentle conditions. Furthermore, the catalyst showed excellent reusability, maintaining high levels of activity and yield across at least three consecutive cycles.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142441"},"PeriodicalIF":4.0,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143869310","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Bioactivity evaluation of novel sesquiterpene dimers isolated from Syringa oblata Lindl","authors":"Zhiqiang Li ,&nbsp;Yushun Cui ,&nbsp;Min Yao ,&nbsp;Yilei Wang ,&nbsp;Wei Xiao ,&nbsp;Zhifeng Li ,&nbsp;Mingzhen He ,&nbsp;Yulin Feng","doi":"10.1016/j.molstruc.2025.142447","DOIUrl":"10.1016/j.molstruc.2025.142447","url":null,"abstract":"<div><div>Sesquiterpene dimers are a class of natural products characterized by their structural diversity and biological activity. Typically, Sesquiterpene dimers exhibit greater biological activity than their corresponding monomeric precursors. The main purpose of this study is to isolate and identify sesquiterpene dimers from <em>Syringa oblata</em> Lindl., which will help to discover compounds with stronger biological activity and provide a basis for the development of new drugs. In this study, eighteen compounds, including seven new sesquiterpene dimers and one new guaiane-type monomer, were isolated from <em>Syringa oblata</em> Lindl. The structures of compounds <strong>1</strong>–<strong>8</strong> were elucidated based on HRESI-MS, NMR analysis, ¹³C NMR calculations, ECD calculations, and single-crystal X-ray diffraction. Molecular docking was used to evaluate the interactions between ligands and iNOS, the compounds <strong>1</strong>–<strong>5</strong> and <strong>7</strong>–<strong>8</strong> exhibited lower binding energies compared to others. In vitro bioassays showed that compounds <strong>1–5, 7–9</strong>, and <strong>15–17</strong> exhibited a considerable inhibitory effect on NO production induced by LPS in RAW264.7 cells, with IC₅₀ values ranging from 10.92 to 29.60 μM, among which compound <strong>1</strong> demonstrated the strongest activity, even surpassing the anti-inflammatory effect of the positive control dexamethasone, which had an IC₅₀ value of 35.3 μM. Additionally compound <strong>1</strong> exhibits anti-inflammatory and antioxidant properties by inhibiting ROS, downregulating NLRP3, IL-6 and IL-1β expression and upregulating the expression of FXR protein. It also protects against tunicamycin-induced apoptosis in liver cells, suggesting potential therapeutic applications in treating inflammation and liver diseases, which could augment the medicinal value of <em>Syringa oblata</em> Lindl.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142447"},"PeriodicalIF":4.0,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143864834","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}