Journal of Molecular Structure最新文献

{"title":"Synthesis, antioxidant, antidiabetic, molecular docking and ADMET evaluation of indenoquinoxalines-carbazides compounds","authors":"Anissa Boumati ,&nbsp;Imane Idris - Halli ,&nbsp;Omar Berradj ,&nbsp;Fazia Derridj ,&nbsp;Wolfgang Weigand","doi":"10.1016/j.molstruc.2025.143375","DOIUrl":"10.1016/j.molstruc.2025.143375","url":null,"abstract":"<div><div>In this study, we report the synthesis of indenoquinoxalines heterocycles linked to carbazides moiety, including thiosemicarbazides, semicarbazides, and aminoguanidines. The structure of the compounds was confirmed using various spectroscopic techniques, such as ¹H NMR, ¹³C NMR, FT-IR spectroscopy, and mass spectrometry. The synthesized compounds were then evaluated for their antioxidant activities using the DPPH and CUPRIC methods. The results demonstrated that our compounds exhibited satisfactory antioxidant potential, with compound <strong>5c</strong> surpassing ascorbic acid in reducing power as evaluated by the CUPRAC with A_0.50 = 0.070 ± 0.018 mg/mL. Furthermore, the i<em>n vitro</em> antidiabetic activity measured by determining the glucose uptake using the yeast cells has shown promising results with absorption percentages ranging from 12 to 84 % using different concentrations of glucose, suggesting an interesting potential for blood glucose control. Molecular docking study demonstrated the potential of these molecules as potential <em>α</em>-glucosidase inhibitors. By showing a superior stability of all the enzyme-ligand complexes formed compared to the reference molecule, acarbose. Additionally, drug-likeness parameters, along with ADMET properties, were evaluated, suggesting a favorable pharmacokinetic profile for our compounds.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1347 ","pages":"Article 143375"},"PeriodicalIF":4.0,"publicationDate":"2025-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144686916","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":"Orange and red-emitting 1,3,4-oxadiazole amide-based iridium(III) complexes with distorted octahedral coordination geometry for high-efficiency solution-processing organic light-emitting diodes","authors":"Fuli Zhang ,&nbsp;Yang Lin ,&nbsp;Ting Li ,&nbsp;Bingyuan Kang ,&nbsp;Shangzhuo Zhou ,&nbsp;Huiya Li ,&nbsp;Binghui Guo ,&nbsp;Yifan Zhang ,&nbsp;Donghui Wei ,&nbsp;Zhongyi Li ,&nbsp;Bin Zhai ,&nbsp;Bin Wei","doi":"10.1016/j.molstruc.2025.143373","DOIUrl":"10.1016/j.molstruc.2025.143373","url":null,"abstract":"<div><div>Eight iridium(III) complexes <strong>Ir1</strong>−<strong>Ir8</strong>, utilizing trifluoromethyl-modified phenylisoquinoline being the main ligand and oxadiazole amide the ancillary ligand, were synthesized. The crystal structure indicates that the Ir atom in complexes <strong>Ir1</strong>−<strong>Ir8</strong> adopts a distorted octahedral coordination geometry, featuring two main ligands and one ancillary ligand. The adjustment of the emission wavelength of the complexes, from the orange to the red spectral region, was accomplished through the modulation of the number of trifluoromethyl groups on the phenyl ring of the main ligand. Although the four different ancillary ligands exert little influence on the luminescent color of the complex, their favorable electronic transport properties can enhance the electron mobility, thereby achieving excellent device performance. The solution-processed OLEDs utilizing these complexes as emitters achieved the maximum current efficiencies ranging from 6.46 cd A⁻¹ to 12.66 cd A⁻¹, and external quantum efficiencies ranging from 6.15 % to 8.57 %, respectively, accompanied by minimal efficiency roll-off.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1347 ","pages":"Article 143373"},"PeriodicalIF":4.0,"publicationDate":"2025-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144686917","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":"Design, synthesis, and computational insights into pyrazolopyrimidine derivatives as new class of α-amylase inhibitors for antidiabetic therapy","authors":"Monil P. Dholariya ,&nbsp;Naval P. Kapuriya ,&nbsp;Deepika Maliwal ,&nbsp;Raghuvir Pissurlenkar ,&nbsp;Anilkumar S. Patel","doi":"10.1016/j.molstruc.2025.143393","DOIUrl":"10.1016/j.molstruc.2025.143393","url":null,"abstract":"<div><div>Diabetes mellitus (DM) remains a pressing global health concern, with current antidiabetic therapies often limited by adverse side effects. In this study, a novel series of dipyrazolo[1,5-<em>a</em>:3′,4′-<em>d</em>]pyrimidine derivatives was synthesized in high yields (89–95 %) and structurally characterized by ¹H NMR, ¹³C NMR, IR, and mass spectrometry. These compounds were evaluated for their α-amylase inhibitory activity, revealing potent effects with IC₅₀ values ranging from 0.71 ± 0.02 to 8.23 ± 0.15 μM. Among the series, compound <strong>5j</strong> emerged as the most effective inhibitor (IC₅₀ = 0.71 ± 0.02 μM), surpassing the standard drug Acarbose (IC₅₀ = 0.97 ± 0.02 μM). Enzyme kinetics confirmed that <strong>5j</strong> acts as a competitive inhibitor with a K_i of 0.17 μM. Molecular docking and extended molecular dynamics simulations validated the stable binding of selected compounds (<strong>5j, 5g, 5l, 5n</strong>) within the active site of porcine α-amylase. ADMET analysis predicted favorable pharmacokinetic properties for compound <strong>5j</strong>, with no indications of hepatotoxicity or skin sensitization. These findings highlight the potential of dipyrazolo[1,5-<em>a</em>:3′,4′-<em>d</em>]pyrimidine scaffolds as a promising class of α-amylase inhibitors for antidiabetic drug development.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1348 ","pages":"Article 143393"},"PeriodicalIF":4.0,"publicationDate":"2025-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144703620","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":"Synergistic nanozyme platform based on interpenetrated POMOF and g-C3N4 for colorimetric determination of H2O2 and L-Cys","authors":"Xu Yao,&nbsp;Huan Yang,&nbsp;Qiao-Ming Liang,&nbsp;Zhen-Dong Wei,&nbsp;Ya-Si Zhang,&nbsp;Luan Wang,&nbsp;Jing-Wen Sun","doi":"10.1016/j.molstruc.2025.143352","DOIUrl":"10.1016/j.molstruc.2025.143352","url":null,"abstract":"<div><div>This study aims to develop a high-efficiency dual-functional colorimetric sensing platform for simultaneous detection of hydrogen peroxide (H₂O₂) and L-cysteine (L-Cys). A polyoxometalate-based metal-organic framework (POMOF) crystal, [H{Cu₂(BPTZ)₂}{PMo₁₂O₄₀}]·8H₂O, featuring a doubly interpenetrated <strong><em>mog</em></strong> topology (single-crystal XRD confirming C2/c space group with 21.704 × 14.103 Å channels), was hydrothermally synthesized. Its redox-active PMo₁₂O₄₀ clusters and variable-valence Cu²⁺ centers synergistically confer peroxidase-like activity. Strategic hybridization with g-C₃N₄ <em>via</em> π-π stacking established enhanced electron transfer pathways (42.6% lower <em>K</em>_m, 59.1% higher <em>V</em>_max). Key group-function relationships: (1) H₂O₂ detection relies on ·OH radicals generated by PMo₁₂O₄₀/Cu²⁺-catalyzed TMB oxidation (linear range: 1-200 μM, LOD=0.51 μM); (2) L-Cys quantification exploits thiol group (-SH) reducibility to scavenge ·OH and inhibit oxTMB chromogenesis (linear range: 0.1-30 μM, LOD=0.047 μM). The dual functionality originates from antagonistic redox interactions within a unified TMB-H₂O₂-·OH catalytic system. Practical validation in fetal bovine serum demonstrated 100.14-103.75% recoveries (RSD&lt;2.83%), confirming bioanalytical applicability.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1347 ","pages":"Article 143352"},"PeriodicalIF":4.0,"publicationDate":"2025-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144686955","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":"Photophysical features of the novel carbazole-based ester in solution and solid state","authors":"Alexander A. Ksenofontov,&nbsp;Nataliya G. Bichan,&nbsp;Matvey S. Gruzdev,&nbsp;Ulyana V. Chervonova","doi":"10.1016/j.molstruc.2025.143370","DOIUrl":"10.1016/j.molstruc.2025.143370","url":null,"abstract":"<div><div>A new branched ester containing terminal carbazole moieties has been synthesized via the Steglich esterification reaction. Dual-state fluorescence and solvent polarity effect on the photophysical properties of target compound have been investigated. It is noteworthy that the sample under study shows a significant fluorescence response to increasing solvent polarity, expressed in a red shift of the emission maximum by more than 100 nm with a noticeable quenching of fluorescence. The synthesized branched ester exhibits activity towards ¹O₂ generation, which decrease in the solvent series DCM &gt; cyclohexane &gt; DMF &gt; toluene.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1347 ","pages":"Article 143370"},"PeriodicalIF":4.0,"publicationDate":"2025-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144686915","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":"Preparation and thorough characterization of the first [M(N3)6]4– (M = NiII, MnII) complexes","authors":"Rudolf Varga ,&nbsp;Vladimír Kuchtanin ,&nbsp;Ján Pavlik ,&nbsp;Erik Čižmár ,&nbsp;Jozef Švorec ,&nbsp;Ján Moncoľ","doi":"10.1016/j.molstruc.2025.143235","DOIUrl":"10.1016/j.molstruc.2025.143235","url":null,"abstract":"<div><div>We report the preparation and characterization of [Ni(L)₃]₂[Ni(N₃)₆] (<strong>1</strong>) and [Ni(L)₃]₂[Mn(N₃)₆] (<strong>2</strong>), where L is 2-aminomethylbenzimidazole. Compounds <strong>1</strong> and <strong>2</strong> are the first examples where Ni^II and Mn^II centres are occupied by six terminal azide groups, forming a hexaazidonickelate(II)(4–) ionic complex ([Ni(N₃)₆]^4–) for <strong>1</strong> or a hexaazidomanganate(II)(4–) ionic complex ([Mn(N₃)₆]^4–) for <strong>2</strong>. The coordination geometry around every nickel atom is nearly octahedral but in the case of manganese it is trigonal prismatic. The crystal structures of both compounds were aspherically refined using the Hirshfeld Atom Refinement method and the three-dimensional Hirshfeld surfaces were analysed. Spectral, magnetic and computational studies were performed and discussed.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1348 ","pages":"Article 143235"},"PeriodicalIF":4.0,"publicationDate":"2025-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144703697","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":"The legacy of Hans Fischer - revision of one of the largest libraries of pyrroles and porphyrins","authors":"Christian Seitz,&nbsp;David Paprotta,&nbsp;Denis Schuldeis,&nbsp;Joachim Preinl,&nbsp;Claudia Huber,&nbsp;Wolfgang Eisenreich","doi":"10.1016/j.molstruc.2025.143309","DOIUrl":"10.1016/j.molstruc.2025.143309","url":null,"abstract":"<div><div>The chemist and Nobel Prize winner Hans Fischer (1881-1945) pioneered the analysis and synthesis of pyrroles and pyrrole-derived pigments such as heme and chlorophyll. Numerous pyrroles, dipyrroles, tetrapyrroles, and porphyrins were synthesized for the first time under his guidance. The structural analysis of these novel compounds was based on the limited tools that were available at the beginning of the last century, such as elemental analysis, melting point determination, chemical degradation, and a handheld optical spectroscope. Many of the compounds synthesized and analyzed by Fischer and his co-workers were kept in ampoules and preserved as a great historical collection. Only in 2022 was this chemical library reopened to be characterized using modern, state-of-the-art analytical methods. More specifically, NMR, GC-MS, FT-IR, and UV/Vis experiments were carried out - mainly by students of the Technical University of Munich (TUM) - to confirm or refute the structures proposed by Hans Fischer and his co-workers. To date, most of these compounds have been found to remain intact and to match the structures that were originally assigned to them. Here, we present a first set of exemplary data on four historical samples: 2-chloro-1-(3,5-dimethyl-1H-pyrrole-2-yl)ethanone, (<em>Z</em>)-2-(3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoacetaldehyde oxime, ethyl-5-(chloromethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate, and (<em>Z</em>)-2-((3,5-dimethyl-2H-pyrrol-2-ylidene)methyl)-3,5-dimethyl-1H-pyrrole (monohydrobromide).</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1348 ","pages":"Article 143309"},"PeriodicalIF":4.7,"publicationDate":"2025-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144724911","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":"Supramolecular organic framework based on cyclopentanocucurbit[6]uril and benzimidazole compounds","authors":"Yan-Li Lu ,&nbsp;Yue Ma ,&nbsp;Xi-Nan Yang ,&nbsp;Jie Gao ,&nbsp;Xiao-Qian Chen ,&nbsp;Xin Xiao ,&nbsp;Pei-Hua Ma","doi":"10.1016/j.molstruc.2025.143364","DOIUrl":"10.1016/j.molstruc.2025.143364","url":null,"abstract":"<div><div>In this paper, a crystalline supramolecular organic framework was constructed based on cyclopentanocucurbit[6]uril (CyP₆Q[6]) and five benzimidazole compounds [2-aminobenzimidazole (G1), 2-methylbenzimidazole (G2), 2-hydroxymethylbenzimidazole (G3), 2-phenylbenzimidazole (G4), 2-(2-pyridyl)-benzimidazole (G5)] through host-guest interaction, with the Single crystal X-ray diffraction analysis showing that CyP₆Q[6] and Gn (n=1-5) formed 1:1 host-guest inclusion complexes by hydrogen bonding, respectively. The type of substituent (R group) in the guest determines the mode of interaction with CyP₆Q[6], where the benzimidazole rings of G1-G4 are encapsulated in the cavity of CyP₆Q[6] with the R group located outside its ports, whereas the R group (pyridinyl group) of G5 enters the cavity of CyP₆Q[6] with the benzimidazole ring exposed outside its ports. Interestingly, under the ion-dipole interaction, the inclusion complexes form an '8′ shaped supramolecular organic framework by stacking, and due to the different characteristics of the R group and the binding mode, supramolecular channels with different sizes are formed.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1348 ","pages":"Article 143364"},"PeriodicalIF":4.0,"publicationDate":"2025-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144703591","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":"Econazolium-gallate-econazole: The first econazole salt cocrystal registers dual optimizations in both physicochemical properties and antifungal efficacy","authors":"Ling-Yang Wang ,&nbsp;Meng-Yao Wu ,&nbsp;Zhi-Yong Wu ,&nbsp;Yan-Tuan Li","doi":"10.1016/j.molstruc.2025.143355","DOIUrl":"10.1016/j.molstruc.2025.143355","url":null,"abstract":"<div><div>For ameliorating biopharmaceutical attributes of antifungal medicine econazole (ENZ), a duplex perfection strategy is implemented leveraging structural and pharmaceutical potentials of phenolic acid gallic acid (GA). Thereinto, salification and cocrystallization can be integrated through GA’s multiple bonding sites for optimizing ENZ’s physicochemical peculiarities, further augmenting bioactivity against fungi strains by motivating GA’s antimycotic potentiality. Oriented by this thinking, an innovative crystalline adduct is directionally assembled with ENZ and GA in a molar ratio of 2:1, which is substantiated by single crystal X-ray diffraction as ENZ⁺-GA^--ENZ, the first ENZ salt cocrystal featured with charge-assisted hydrogen bonds. Structurally, the introduction of GA loosens the packing of original ENZ, and helps construct a novel crystal landscape, where hydrophilic groups linked by charge-assisted hydrogen bonds N-H⁺···O^- and classical neutral ones locate relatively inner the lattice, contributing inclination to connect with solvent molecules for better dissolubility. Meanwhile, the lipophilic sections placed outside the stratiform construction, facilitating the transmembrane permeation. Owning these structural configurations, the salt cocrystal displays concurrent improvements in dissolubility and permeability over ENZ itself, as theoretically supported by simultaneous lift in molecular electrostatic potentials (MEP) and down-regulation in strong contacts on Hirshfeld surface (HS) from calculation results. Meaningfully, the enlarged fungal inhibiting areas and markedly reduced MIC values manifest the satisfied transfer from perfected physicochemical natures to strengthened antifungal activities, which is supported by favorable affinity to the target <em>via</em> molecular docking. This investigation not only blazes a trail for modifying antifungal drugs by constructing novel salt cocrystal, but proffers a paradigm for utilizing phenolic acid nutraceuticals in drug optimizations through crystal engineering techniques.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1347 ","pages":"Article 143355"},"PeriodicalIF":4.0,"publicationDate":"2025-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144679879","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":"A multifunctional cadmium(II) complex: Crystal structure, luminescence, dielectric properties, and antimicrobial potential","authors":"Rihab Dridi ,&nbsp;Mariem Messaada ,&nbsp;Mabrouk Horchani ,&nbsp;Badiaa Essghaier ,&nbsp;Hichem Ben Jannet ,&nbsp;Saoussen Namouchi cherni","doi":"10.1016/j.molstruc.2025.143336","DOIUrl":"10.1016/j.molstruc.2025.143336","url":null,"abstract":"<div><div>Herein, we describe the synthesis, structural characterization and functional properties of a new cadmium(II) complex which was investigated by single-crystal X-ray diffraction, UV-Visible spectroscopy, luminescence studies, dielectric property, antimicrobial activities and molecular docking simulations. A mononuclear structure was obtained, with an octahedral geometry of cadmium determined with X-ray diffraction. Spectroscopic characterization of the complex revealed its functional and electronic properties. The luminescence measurements showed interesting features of its photophysics. The dielectric properties including the dielectric constant (ε′), dielectric loss (ε″), and electrical conductivity (σ) were examined as functions of both temperature and frequency. To gain insight into the electrical conduction mechanism, impedance analysis was performed using Cole-Cole plots. The complex exhibited significant antimicrobial activity, outperforming standard reference compounds determined by the agar well diffusion method. In addition, molecular docking approach was used in order to study the binding affinities and molecular interactions formed between the docked cadmium(II) complex and the target receptors. The docking outcomes highlighted a strong affinity for biological targets, suggesting potential applications in bio-imaging and as antimicrobial agents.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1347 ","pages":"Article 143336"},"PeriodicalIF":4.0,"publicationDate":"2025-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144694584","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}