Journal of Molecular Structure最新文献

{"title":"A novel 3D luminescent Pb-CP based on a trifunctional group ligand for sensing heavy metal ions and nitrophenols","authors":"Guiling Wu ,&nbsp;Chuanzong Dong ,&nbsp;Junhong Zhou ,&nbsp;Wei Li ,&nbsp;Chunyang Zheng","doi":"10.1016/j.molstruc.2025.144264","DOIUrl":"10.1016/j.molstruc.2025.144264","url":null,"abstract":"<div><div>A novel trifunctional ligand <strong>H₄L</strong> (3,3′,3′',3′''-(11-(4-(1<em>H</em>-imidazol-1-yl)phenyl)-10,12-dihydrodiindeno[1,2-b:2′,1′e]pyridine 10,10,12,12-tetrayl)tetrapropionic acid) was synthesized through rational design using a multicomponent reaction. In addition, a new luminescent lead-based coordination polymer (<strong>CP-Pb</strong>) based on the ligand <strong>H₄L</strong> was synthesized and its structure was characterized by single-crystal X-ray diffraction. Two Pb atoms in <strong>CP-Pb</strong> are bridged to two COO^- groups to form a binuclear cluster. In addition, <strong>CP-Pb</strong> displays a 3D structure connected by 5-connected node, which can be simplified into a (4,6)-connected network with <em>sqc</em> topology. Furthermore, <strong>CP-Pb</strong> exhibit satisfactory sensitivity for the detection of Hg²⁺ and Cu²⁺ with low detection limits of 0.54 μM for Hg²⁺ and 0.63 μM for Cu²⁺, respectively. The possible fluorescence quenching mechanisms were systematically investigated through experiments and density functional theory. The strong interactions between Hg²⁺/Cu²⁺ ions and the uncoordinated pyridyl groups largely promote the intermolecular electron transfer process, thereby causing fluorescence quenching. While the sensing mechanism for nitrophenols was attributed to the co-existance of fluorescence resonance energy transfer (FRET), competitive absorption (CA), photo-induced electron transfer (PET) and the strong N‧‧‧H-O hydrogen bonding interactions between the <strong>CP-Pb</strong> and nitrophenols.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144264"},"PeriodicalIF":4.7,"publicationDate":"2025-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145270040","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":"2D MOFs based on mixed ligand strategy: CO2 chemical fixation and dye adsorption","authors":"Fu-Long Ma ,&nbsp;Lan Ma ,&nbsp;Hao Zhang ,&nbsp;Xin-Fang Wang ,&nbsp;Lu-Lu Wang ,&nbsp;Duo-Zhi Wang","doi":"10.1016/j.molstruc.2025.144244","DOIUrl":"10.1016/j.molstruc.2025.144244","url":null,"abstract":"<div><div>Four two-dimensional (2D) Ni/Co/Cd metal organic frameworks (MOFs), namely {[Ni₂(<strong>L</strong>)₂(<strong>SA</strong>)₂(H₂O)₂]·5H₂O}_n (<strong>1</strong>), {[Co₂(<strong>L</strong>)₂(<strong>SA</strong>)₂(H₂O)₂]·7H₂O}_n (<strong>2</strong>), {[Cd(<strong>L</strong>)(<strong>SA</strong>)H₂O]·3H₂O}_n (<strong>3</strong>), and [Cd₂(<strong>L</strong>)₂(<strong>GA</strong>)₂]_n (<strong>4</strong>) (<strong><em>L</em></strong> = 4′-(4-(1<em>H</em>-1,2,4-triazol-1-yl)phenyl)-4,2′:6′,4′'-terpyridine, <strong>SA</strong> = succinic acid, <strong>GA</strong> = glutaric acid) were synthesized by mixed ligand strategy. Catalysis performance studies revealed that <strong>4</strong> could efficiently convert CO₂ into cyclic carbonates with a high yield (97 %) and selectivity under mild conditions. The cyclic carbonates were characterized by IR and ¹H NMR. In addition, adsorption research indicated that <strong>4</strong> could be used as an excellent adsorbent for selectively absorbing CR (Congo red = sodium 3,3′-((1<em>E</em>,1′<em>E</em>)-[1,1′-biphenyl]-4,4′-diylbis(diazene-2,1-diyl))bis(4-aminonap -hthalene-1-sulfonate)) in water with a maximum adsorption capacity of 1068 mg∙g^-1. The recycling experiments demonstrated that the catalytic activity did not obviously decrease and the adsorption capacity had no significant loss after 5 cycles, and the framework structures also remained stable. Therefore, <strong>4</strong> can be used as an efficient and stable candidate material for heterogeneous catalyst and dye adsorbent.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144244"},"PeriodicalIF":4.7,"publicationDate":"2025-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145270335","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":"Structural characterisation, anticancer properties, and BSA binding of 2,6-dipyrazinylpyridines: Insights from experiment and theory","authors":"Sreenivasulu Enumula ,&nbsp;Javed Shaikh ,&nbsp;Amin Shaikh ,&nbsp;Kounsar N. Sheikh ,&nbsp;Pranav Tambe ,&nbsp;Dipali N. Lande ,&nbsp;Shridhar P. Gejji ,&nbsp;Parth Shaligram ,&nbsp;Rajesh Gonnade ,&nbsp;Mohan Bhadbhade ,&nbsp;Khursheed Ahmed","doi":"10.1016/j.molstruc.2025.144225","DOIUrl":"10.1016/j.molstruc.2025.144225","url":null,"abstract":"<div><div>The phenyl-(2,6-di-2-pyrazinyl)pyridine derivatives (L1, L2) were synthesized using a one-pot Krohnke-type method, starting from 2-acetylpyrazine and substituted benzaldehydes. Their structures were characterized using a combination of spectroscopic (NMR, HRMS) and single-crystal X-ray diffraction techniques, complemented by density functional theory (DFT). Single-crystal X-ray diffraction reveals that L1 crystallizes in the C2/c space group (<em>T</em> = 296 K) with its supramolecular assembly being stabilized by C–H⋯N and π–π stacking interactions, whereas L2 facilitates C–H⋯N, N–H⋯π bifurcated, and π–π* interactions. The bio-interaction properties of L1 were studied using fluorescence spectroscopy with bovine serum albumin (BSA) as a model protein. Fluorescence studies demonstrated L1 induces static quenching of BSA, with a binding constant of 5.15 × 10⁴ mol·dm⁻³. Synchronous and three-dimensional fluorescence spectra further demonstrated that L1 brings forth significant conformational changes in BSA. The compounds were evaluated for cytotoxicity against the HCT-116 human colorectal cancer cell line.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144225"},"PeriodicalIF":4.7,"publicationDate":"2025-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145270508","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 fluorescence “Turn-on” Schiff base probe based on naphthylcarbazone for selective detection of Mg2+/Cd2+ ions and DNA binding: Synthesis, characterization and DFT/TD-DFT studies","authors":"Jian Liu ,&nbsp;Weilu Zhang ,&nbsp;Jie Ji ,&nbsp;Dandan Han ,&nbsp;Desu Meng ,&nbsp;Yanling Pang ,&nbsp;Shengxia Duan","doi":"10.1016/j.molstruc.2025.144210","DOIUrl":"10.1016/j.molstruc.2025.144210","url":null,"abstract":"<div><div>A compound with a Schiff base structure (H) of the “Turn-On” type was designed and synthesized using 3‑hydroxy-2-naphthylcarbazone and 2-hydroxyacetophenone as raw materials. The structure of H was systematically characterized using IR spectroscopy, HRMS, ¹H NMR, and ¹³C NMR. This study illustrated that the probe H can rapidly and highly selectively recognize both Mg²⁺ and Cd²⁺, with detection limit (LOD) of 4.9 × 10⁻⁸ mol⋅L⁻¹ and 1 × 10⁻⁸ mol⋅L⁻¹, respectively. Moreover, fluorescence spectroscopy and ultraviolet-visible spectroscopy indicated that the combination of probe H and Mg²⁺/Cd²⁺ produced an obvious fluorescence enhancement effect which was negligibly affected by other metals cations. Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations revealed that Mg²⁺/Cd²⁺ions coordinated with the imine nitrogen and carbonyl oxygen of the Schiff base, triggering an intramolecular charge transfer, which led to fluorescence enhancing of Schiff base H. Furthermore, the interaction between H and zebrafish sperm DNA (zf-DNA) was investigated using spectroscopic experiments, sodium ion effects assays, ssDNA/dsDNA binding assays, viscosity measurements, and molecular docking calculations. The findings revealed that the primary mode of interaction between H and zf-DNA involved both groove-face binding and intercalation, which was spontaneous and mediated by hydrogen bonds, C<img>H interactions, π-π stacking, and van der Waals forces. In summary, the Schiff base probe H developed in this study demonstrates high sensitivity and selectivity for the detection of Mg²⁺ and Cd²⁺ ions, even in complex environmental matrices. Furthermore, this work advances our understanding of Schiff base–DNA interactions and provides an innovative strategy for designing multifunctional sensors with potential applications in biomacromolecule detection and anticancer drug development.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144210"},"PeriodicalIF":4.7,"publicationDate":"2025-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145270629","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":"Novel dysprosium-doped phosphate phosphor comprising alkali and alkaline earth metals as a versatile thermally stable luminescent material","authors":"Vinod Shivagouda Patil ,&nbsp;Kavia J. Albert ,&nbsp;S Masilla Moses Kennedy ,&nbsp;Kiran R ,&nbsp;M.I. Sayyed ,&nbsp;Aljawhara H. Almuqurin ,&nbsp;Sudha D. Kamath","doi":"10.1016/j.molstruc.2025.144253","DOIUrl":"10.1016/j.molstruc.2025.144253","url":null,"abstract":"<div><div>In this work, a series of KNa_1-xDy_x Ba₂(PO₄)₂ (where x = 1.5–3.5 mol%, in steps of 0.5 mol%) phosphors were successfully prepared using a conventional high-temperature solid-state synthesis approach. The phase purity of the synthesized material was identified via powder XRD and subsequently verified by Rietveld refinement, which revealed a single-phase trigonal crystal structure with space group P<span><math><mover><mn>3</mn><mo>¯</mo></mover></math></span>m1 (No. 164). Surface morphology was analysed by SEM, which showed that the samples consist of multiple block-like structures formed by loosely arranged aggregated particles, with an average particle size of 0.59633 ± 0.02981 µm. The FTIR spectra exhibited strong, distinct vibrational bands corresponding to phosphate (PO₄³⁻) groups, indicating the successful incorporation of Dy³⁺ ions without any disruption to the host matrix. Photoluminescence emission spectra recorded under 350 nm excitation show blue and yellow emission bands attributed to ⁴F_9/2 <span><math><mo>→</mo></math></span> ⁶H_15/2 (481 nm &amp; 485 nm) and ⁴F_9/2<span><math><mrow><mspace></mspace><mo>→</mo></mrow></math></span> ⁶H_13/2 (576 nm) transitions of Dy³⁺, respectively. According to Dexter's theory, concentration quenching was observed at 2.5 mol% of Dy³⁺, primarily due to dipole-dipole interactions. The DRS approach was employed to calculate the optical band gap, yielding values of 6.11 eV (for undoped sample) and 6.21 eV (for the optimised sample). Additionally, analysis of the nephelauxetic effect indicated that Dy³⁺ ions form covalent bonds with surrounding ligands in the host structure. The optical characteristics, based on CIE 1931 analysis, show that the impurity-optimized sample exhibits CIE chromaticity coordinates of (0.413060, 0.444039), a dominant emission wavelength (λ_d) of 574.1 nm (yellow colour), colour purity of 57.3 %, and a correlated colour temperature (CCT) of around 3721 K, supporting its suitability for warm-white LED applications. Temperature-dependent CIE results indicate that even at elevated temperatures, the emission wavelength remains stable, with the phosphor retaining 83 % of its initial emission intensity at 423 K. Furthermore, fluorescence intensity ratio (FIR)-based thermal sensing revealed a maximum relative sensitivity (S_R) of 0.96 % K⁻¹ observed at 298 K estimated over the 298–500 K range, demonstrating the material potential for optical thermometry applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144253"},"PeriodicalIF":4.7,"publicationDate":"2025-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145270338","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 of Pregn-5-en-3β-ol-20-one derivatives via Heck reaction: A combined molecular docking, DFT, and NCI-RDG study","authors":"Astha Yadav ,&nbsp;Anmol Verma ,&nbsp;Saurabh Kumar Singh ,&nbsp;Rohit Prakash ,&nbsp;Bharat Pandey ,&nbsp;Sanjay Srivastava ,&nbsp;Arun Sethi ,&nbsp;Ranvijay Pratap Singh","doi":"10.1016/j.molstruc.2025.144245","DOIUrl":"10.1016/j.molstruc.2025.144245","url":null,"abstract":"<div><div>Synthesis of C-3 pregnenolone derivatives using Steglich and Heck reaction has been reported, were characterized by ¹HNMR , ¹³CNMR , FT-IR, and ESI-MS. Molecular docking studies were carried out to investigate the inhibitory action of steroidal derivatives against the breast cancer cell proteins estrogen receptor alpha (PDB ID: <span><span>3ERT</span><svg><path></path></svg></span>) and progesterone receptor (PDB ID: <span><span>4OAR</span><svg><path></path></svg></span>). The result of the docking exhibited a significant inhibitory action against the breast cancer cell proteins and the binding energy (ΔG) values of <strong>1, 2, 3A, 3B</strong> and <strong>3C</strong> against the protein 3ERT were found to be -7.76, -8.02, -8.49, -9.51 and -8.31 Kcal/mol, respectively and the binding energy (ΔG) values of <strong>1, 2, 3A, 3B</strong> and <strong>3C</strong> against the protein 4OAR were found to be -7.74, -9.03, -9.72, -9.29 and -9.53 Kcal/mol, respectively which showed that compound <strong>3B</strong> was more potent against 3ERT than the parent and other synthesized compounds and compound <strong>3A</strong> was more potent against 4OAR than the parent and other synthesized compounds. Quantum chemical calculations of compounds <strong>2, 3A, 3B</strong> and <strong>3C</strong> were performed in the ground state using the DFT of B3LYP level with 6–31G(d,p) basis set. The electronic properties, including HOMO and LUMO energy levels, were investigated using the time-dependent density functional theory (TD-DFT) method. The chemical reactivity of the synthesized compounds was analyzed through both global and local reactivity descriptors. Furthermore, non-covalent interactions (NCIs) index analysis based on the Reduced Density Gradient (RDG) approach revealed that the stability of the derivatives is primarily attributed to weak intermolecular interactions, such as C<img>H⋯O hydrogen bonds, along with C⋯H and H⋯H van der Waals interactions. All derivatives' ADMET analyses have also been examined.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144245"},"PeriodicalIF":4.7,"publicationDate":"2025-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145270507","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":"Electrocatalytic proton reduction by a nickel complex with a pentadentate pyridinophane ligand","authors":"Yipei Zhao,&nbsp;Mengqing Liu,&nbsp;Lianke Wang","doi":"10.1016/j.molstruc.2025.144252","DOIUrl":"10.1016/j.molstruc.2025.144252","url":null,"abstract":"<div><div>Development of efficient and stable molecular catalyst for H₂ evolution using earth-abundant materials is one subject of energy research. Inspired by the exceptional performance of [NiFe] hydrogenases in catalyzing H₂ evolution under mild pH conditions, the abundant nickel has emerged as a promising candidate for molecular catalysts design. While significant progress has been made in developing Ni-based molecular catalysts with sulfur or phosphine ligands, polypyridine ligand platforms remain much less explored for Ni-based H₂ evolution, despite demonstrated great promise of polypyridine ligands in cobalt-based H₂ evolution systems. Here, we report a Ni polypyridine complex based on a pentadentate N-methylpyridine-2,11-diaza[3,3]-(2,6)pyridinophane ligand, and evaluate its potential for proton reduction in weakly acidic media, aiming to functionally mimic [NiFe] hydrogenases. Electrochemical studies indicate that it exhibits a high Faradic efficiency of 98 ± 0.97 % for H₂ evolution at a modest overpotential of 540 mV when acetic acid is used as proton donor, highlighting its electrocatalytic activity even under weakly acidic conditions. The catalytic rate displays a first-order dependence on acid concentration, with a scan-rate-independent apparent rate constant of 903.58 ± 25.79 M^-1·s^-1. Unlike most reported Ni-based catalysts that require stronger acids or higher concentrations, this Ni polypyridine complex catalyzes proton reduction efficiently in weakly acidic conditions, representing a notable advancement. Consequently, this work describes a case of a Ni polypyridine molecular HER catalyst that emulates the proton reduction functionality of [NiFe] hydrogenases under mild acidic conditions. This study also expands the scope of polypyridine ligands in nickel catalysis, showcasing their untapped potential for developing stable, cost-effective H₂ evolution catalysts with tunable reactivity under mild conditions.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144252"},"PeriodicalIF":4.7,"publicationDate":"2025-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145270041","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":"Harnessing the superiority of pyrimidines, pyrazoles and thiazoles: Design and synthesis of naphthyl amide-based scaffolds as potent antimicrobial agents","authors":"Sayed A.A.M. El-Taweel ,&nbsp;Abu-bakr A.A.M. El-Adasy ,&nbsp;Ahmed A. Khames ,&nbsp;Mohammed M.M. Abdelrahem ,&nbsp;Abdallah M.A. Hassane ,&nbsp;Mahrous A. Abou-Salim ,&nbsp;Mohamed Ramadan ,&nbsp;Mohamed A.M. Gad-Elkareem ,&nbsp;Abdel Haleem M. Hussein","doi":"10.1016/j.molstruc.2025.144249","DOIUrl":"10.1016/j.molstruc.2025.144249","url":null,"abstract":"<div><div>Microbial resistance poses a significant global health challenge, with nearly 700,000 annual deaths and a projected economic burden of $100 trillion by 2050. Herein, a novel series of naphthalene-based pyrazole, thiazole and pyrimidine-one/thione scaffolds were designed and synthesized from the reaction of <em>N</em>-naphthylen-1-yl-3-oxo-3-phenylpropionamide (<strong>1)</strong> with phenyl isothiocyanate that gives the mercapto-derivative, which reacted with different amine and halo carbonyl compounds to afford the target pyrazole <strong>5</strong>, pyrimidines <strong>7a,b</strong> and thiazoles <strong>10–13</strong> scaffolds. Their structures were verified utilizing IR, ¹H NMR, ¹³C NMR, MS and elemental analysis. The new compounds were evaluated as antimicrobials against four bacterial strains and two fungal strains. The results demonstrated various inhibitory effects on bacterial and fungal growth, with excellent MICs compared to the reference drugs chloramphenicol and clotrimazole. Among the examined compounds, the pyrimidinone derivative <strong>7b</strong> and thiazole derivative <strong>13</strong> highlighted a broad-spectrum activity against both Gram-positive and Gram-negative bacteria and fungi, suggesting their potential as antibacterial and antifungal inhibitors. Additionally, compound <strong>7b</strong> demonstrated superior broad-spectrum antimicrobial activity, with MIC values of 0.625–10 mg/mL. In addition<strong>,</strong> <em>In-silico</em> molecular modeling studies were conducted. vROCS exhibited that the tested compounds are likely to share a similar 3D spatial arrangement of atoms. Also, FRED docking results displayed an excellent fitting of <strong>7b</strong> to the binding pocket of DNA gyrase and CYP51 with FRED Chemgauss4 scores of -12.50 and -10.98, respectively. Moreover, <strong>7b</strong> met the Pfizer ADMET criteria. Overall, these findings suggest that <strong>7b</strong> possesses promising broad-spectrum antimicrobial properties that warrant further investigation for clinical applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144249"},"PeriodicalIF":4.7,"publicationDate":"2025-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145270512","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":"Crystalline ZrO2 nanoparticles via phyto-synthesis for UV-driven dye adsorption and antimicrobial activity: A dual-functional approach","authors":"Prateek Diwan ,&nbsp;Sunita Sanwaria ,&nbsp;Kavita Tapadia","doi":"10.1016/j.molstruc.2025.144236","DOIUrl":"10.1016/j.molstruc.2025.144236","url":null,"abstract":"<div><div>In this study, leaf extract of <em>Shorea robusta</em> was used as a natural capping and reducing agent for phyto-synthesis of zirconium oxide nanoparticles (ZSR). UV–Vis spectroscopy, FTIR, XRD, BET, SEM/EDS, HRTEM, and XPS studies were used to characterize the nanoparticles. A characteristic absorption peak at 219 nm confirmed the formation of ZrO₂, which exhibited a predominantly tetragonal crystalline phase with an average particle size of ∼10 nm. The adsorption performance of ZSR was evaluated for Acid Blue 74 (Indigo Carmine) dye under batch conditions by varying pH, dosage, initial concentration, and contact time. Under UV-assisted conditions, ZSR achieved a maximum removal efficiency of 98%. The pseudo-second-order model best described the kinetic data, while equilibrium data fitted the non-linear Freundlich isotherm, supported by higher R² values and lower error functions. Significant inhibitory action against Staphylococcus aureus, <em>Escherichia coli</em>, and Candida albicans was found in antimicrobial testing. The latter exhibited the strongest response, with an inhibition zone of 7.0 ± 0.33 mm at 62.5 µL. These results establish ZSR as a dual-functional, cost-effective, and reusable nanomaterial with promising applications in wastewater treatment and microbial control.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144236"},"PeriodicalIF":4.7,"publicationDate":"2025-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145270630","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":"Characterization of benzofuran derivatives: Crystal structure, DFT analysis and antitumor activity","authors":"Tingting Yuan ,&nbsp;Yuanyuan Hou ,&nbsp;Zhonghui Tian ,&nbsp;Jiale Xu ,&nbsp;Zhixu Zhou ,&nbsp;Zhaopeng Zheng","doi":"10.1016/j.molstruc.2025.144255","DOIUrl":"10.1016/j.molstruc.2025.144255","url":null,"abstract":"<div><div>Benzofuran derivatives are important in the treatment of human diseases owing to their anti-inflammatory, antitumor, antibacterial, antifungal and antitubercular effects. Herein, two benzofuran derivatives—5-hydroxy-2-phenyl-1-benzofuran-3-carboxylic acid ethyl ester (<strong>A</strong>) and 2,6-diphenylbenzo[1,2-: 4,5-b’]difuran-3,7-dicarboxylic acid diethyl ester (<strong>B</strong>)—were synthesized using a one-step method and fully characterized. The crystal structures of compounds <strong>A</strong> and <strong>B</strong> were determined. In the Hirshfeld surface analysis, the H···H interactions of compounds <strong>A</strong> and <strong>B</strong> accounted for the largest proportion of surface contacts, and they are one of the main driving forces for the arrangement of surface molecules. FMOs analysis indicated that compound <strong>A</strong> exhibits low reactivity, and its energy gap is relatively close to that of Paclitaxel, showing good stability; in contrast, the electrons of compound <strong>B</strong> are more easily excited, leading to higher reactivity. MEP studies revealed that compound <strong>A</strong> is prone to targeted electrophilic/nucleophilic reactions, although its charge intensity is slightly lower than that of Paclitaxel. Compound <strong>B</strong> shows weaker directionality of nucleophilic reaction sites, which results in its poor target-binding ability. Finally, the results of in vitro antitumor activity evaluation showed that compound <strong>A</strong> exhibited significant proliferation-inhibitory effects on HCT-116, MCF-7, and A549 cell lines, with activity comparable to that of Paclitaxel. In contrast, compound <strong>B</strong> displayed tumor cell selectivity, and its activity was weaker than that of Paclitaxel. Both compounds demonstrated potential antitumor activity.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144255"},"PeriodicalIF":4.7,"publicationDate":"2025-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145271218","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}