Journal of Molecular Structure最新文献

{"title":"Syzygium cumini derived carbon dot: Design, synthesis and fluorescent sensing abilities towards selective identification of Fe³⁺ and Cu²⁺ ions","authors":"Sandeep Goyal,&nbsp;Savita Chaudhary","doi":"10.1016/j.molstruc.2025.143050","DOIUrl":"10.1016/j.molstruc.2025.143050","url":null,"abstract":"<div><div>Syzygium cumini seeds derived Carbon dots (Sc@CQDs) have been synthesized by using calcination method. The Sc@CQDs exhibits remarkable optical properties, including high quantum yield (52.8 %) and highly fluorescent in nature. The structural analysis of developed Sc@CQDs has been done by various advance technique such as HRTEM, XPS, XRD, NMR, FTIR and UV visible spectroscopy. The HRTEM data confirmed the spherical morphology of Sc@CQDs with average size 3.6 nm. The Sc@CQDs demonstrate sensitive detection of Fe³⁺/Cu²⁺ ions with limit of detection (LOD) of 0.18 µM and 0.11 µM. The life time decay analysis confirmed the static quenching mechanism having the fluorescence lifetime for Sc@CQDs, Sc@CQDs + Fe³⁺ and Sc@CQDs + Cu²⁺were 2.57 ns, 2.68 ns and 2.69 ns respectively This study highlights the eco-friendly synthesis and practical application of Sc@CQDs in environmental monitoring and industrial processes requiring Fe³⁺/Cu²⁺ ions detection. Further, the developed sensor possessed higher potential for the detection of Fe³⁺/Cu²⁺ ions in real water samples with superior recovery rate.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1345 ","pages":"Article 143050"},"PeriodicalIF":4.0,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144470389","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":"Terephthalaldehyde and isophthalaldehyde-derived Schiff bases: A study of structural, computational, and biological aspects","authors":"Ashish Kumar Tiwari ,&nbsp;Haorongbam Somnath Lamjingba ,&nbsp;Mohankumar Narayanan ,&nbsp;Vishnu Varma Manoharan ,&nbsp;S.K. Vaishnu ,&nbsp;Natesan Manoharan ,&nbsp;Jothi L. Nallasivam ,&nbsp;V.M. Biju","doi":"10.1016/j.molstruc.2025.143038","DOIUrl":"10.1016/j.molstruc.2025.143038","url":null,"abstract":"<div><div>Three new Schiff base derivatives using simple and economical aldehydes like terephthalaldehyde (<strong>TPA</strong>) and isophthalaldehyde (<strong>IPA</strong>), with different amine precursors, were successfully synthesized under moderate circumstances. These compound are designated as follows: <em>(1E,1′E)-1,1′-(1,4-phenylene) bis (N-(5-methylthiazol-2 yl)methanimine)</em>(<strong>4-PMTM</strong>)(<strong>L1</strong>), <em>(1E,1′E)-1,1′-(1,3-phenylene) bis(N-(5-methylthiazol-2-yl) methanimine)</em> (<strong>3-PMTM)</strong> (<strong>L2</strong>), and <em>(1E,1′E)-N, N''-((1E,1′E)-1,3-phenylenebis(methaneylylidene)) bis(N'-(2-hydroxynaphthalen-1-yl)formimidamide)</em>(<strong>PMHF</strong>)(<strong>L3</strong>). The synthesized compounds were characterized using IR, ¹H NMR, ¹³C NMR, elemental analysis, and thermogravimetric analysis (TGA). Their solubility was evaluated across various solvents. A single-crystal X-ray diffraction (SCXRD) study of L1 was conducted using MoKα radiation (λ = 0.7107 Å). Computational analyses, including DFT and molecular electrostatic potential (MEP) studies, were employed to optimize structures and assess electronic properties. Molecular docking revealed notable antibacterial potential, further supported by <em>in silico</em> ADME profiling, indicating drug-like behavior. In vitro antibacterial assays against MRSA, <em>B. subtilis</em>, and <em>Escherichia coli</em> identified L3 as the only active Schiff base.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1345 ","pages":"Article 143038"},"PeriodicalIF":4.0,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144510715","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":"Synthetic approach to a novel quinoline scaffold 4-amino-5,10-dihydropyrimido[4,5-b]quinolin-2(1H)-one with antiproliferative effects on HCT116 colon cancer cell lines","authors":"Ting Chen,&nbsp;Elodie Olivier,&nbsp;Patrick Deschamps,&nbsp;Syrine Mahdadi,&nbsp;Philippe Helissey,&nbsp;Stéphanie Desbène-Finck","doi":"10.1016/j.molstruc.2025.143031","DOIUrl":"10.1016/j.molstruc.2025.143031","url":null,"abstract":"<div><div>This study reports the synthesis and biological evaluation of novel pyrimido[4,5-<em>b</em>]quinoline derivative <strong>11</strong> with potential anticancer activity. The initial compound (compound <strong>1</strong>) was synthesized via a one-pot reaction involving aniline, benzaldehyde, and barbituric acid. Its structure was confirmed by 2D NMR and X-ray crystallography. To explore new scaffolds, the barbituric acid moiety was replaced with a cytosine unit, leading to the synthesis of compound <strong>11</strong> through a multistep process. The structure of the key intermediate was confirmed by 2D NMR and/or X-ray crystallography. HPLC-based uptake assays confirmed the cellular permeability of compound <strong>11</strong>. This compound exhibited antiproliferative effects in HCT116 cells after 72 h. These findings highlight pyrimido-quinoline derivatives as a promising scaffold for drug discovery.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1345 ","pages":"Article 143031"},"PeriodicalIF":4.0,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144366740","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 biological evaluation of cinnamoyl tethered betulinic acid derivatives as α-glucosidase inhibitors","authors":"Jiangyi Li ,&nbsp;Jingjing Liu ,&nbsp;Xuwen Li ,&nbsp;Tiansong Wang ,&nbsp;Yufei Zhang ,&nbsp;Jinghua Liang ,&nbsp;Xuerou Zhang ,&nbsp;Chen Li ,&nbsp;Hongyan Sun ,&nbsp;Lin Song ,&nbsp;Dongdong Liang ,&nbsp;Zhuang Xiong","doi":"10.1016/j.molstruc.2025.143024","DOIUrl":"10.1016/j.molstruc.2025.143024","url":null,"abstract":"<div><div>A series of cinnamoyl tethered betulinic acid derivatives <strong>g1 - g39</strong> was synthesized and evaluated for their inhibitory activity toward α-glucosidase. All the compounds showed excellent inhibition against α-glucosidase, in which compound <strong>g26</strong> exhibited the most potent α-glucosidase inhibitory activity with an IC₅₀ value of 1.18 ± 0.12 μM. Inhibition kinetics demonstrated that compound <strong>g26</strong> was a non-competitive inhibitor for α-glucosidase. Fluorescence quenching, 3D fluorescence and circular dichroism spectra suggested that compound <strong>g26</strong> could cause the conformational changes of α-glucosidase. Molecular docking and molecular dynamics simulation revealed that compound <strong>g26</strong> could well interact with the amino acid residues located close to the active sites of α-glucosidase through hydrogen-bonding and hydrophobic interactions. Oral glucose tolerance test showed that compound <strong>g26</strong> could improve glucose tolerance. The present results indicated that compound <strong>g26</strong> has the potential to become α-glucosidase inhibitor for the treatment of type 2 diabetes.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1345 ","pages":"Article 143024"},"PeriodicalIF":4.0,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144366737","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 elucidation of unforeseen salt hydrate of gliclazide for enhanced solubility and dissolution rate","authors":"Amita G. Dhadphale ,&nbsp;Vishwanath R. Patil ,&nbsp;Kamini J. Donde","doi":"10.1016/j.molstruc.2025.143028","DOIUrl":"10.1016/j.molstruc.2025.143028","url":null,"abstract":"<div><div>Gliclazide, classified as a BCS Class II drug, is a second-generation hypoglycaemic agent employed in the treatment of type 2 diabetes. However, its low solubility and dissolution rates contribute to inadequate and variable absorption, resulting in poor oral bioavailability. In order to overcome these constraints, this study focuses on developing more soluble crystalline salt forms of gliclazide. Through a water-assisted reactive crystallization method, sodium salt and potassium salt hydrate of gliclazide, referred to as NaGZ and H-KGZ, were successfully synthesized. A thorough structural characterization of these novel crystalline salt forms was performed using X-ray diffraction (SCXRD &amp; PXRD), Fourier Transform Infrared spectroscopy, thermal analysis and hot-stage microscopy. In-vitro dissolution test and solubility studies were conducted at 1.2, 4.5, and 6.8 pH values. The potassium salt hydrate, which crystallized in the triclinic P<span><math><mover><mn>1</mn><mo>¯</mo></mover></math></span> space group, demonstrated significantly enhanced solubility, particularly at pH 4.5 and 6.8, with a 500-fold solubility increase in unbuffered distilled water. The dissolution rates were improved in all media, with the most pronounced effect at pH 6.8, where the potassium+ salt hydrate exhibited 59.42 % and 17.07 % higher dissolution rates compared to gliclazide and its sodium salt, respectively, at 20 min. This comprehensive study suggests that the potassium salt hydrate form of gliclazide may offer improved solubility and dissolution than pure gliclazide, potentially increasing bioavailability and reducing absorption variability.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 143028"},"PeriodicalIF":4.0,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144330009","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":"High contrast reversible halochromism of (Z)-3-(4-(diphenylamino)-2-methoxyphenyl)-2-(pyridine)acrylonitrile in solution, solid-state and PMMA polymer matrix","authors":"Sasikala Ravi ,&nbsp;Prakash Priyadharshini ,&nbsp;Subramanian Karthikeyan ,&nbsp;Mehboobali Pannipara ,&nbsp;Abdullah G. Al-Sehemi ,&nbsp;Dohyun Moon ,&nbsp;Savarimuthu Philip Anthony","doi":"10.1016/j.molstruc.2025.143035","DOIUrl":"10.1016/j.molstruc.2025.143035","url":null,"abstract":"<div><div>Triphenylamine based donor-acceptor fluorophores with isomeric pyridine unit ((Z)-3-(4-(diphenylamino)-2-methoxyphenyl)-2-(pyridin-2-yl)acrylonitrile (DMPA-2) and (Z)-3-(4-(diphenylamino)-2-methoxyphenyl)-2-(pyridin-4-yl)acrylonitrile (DMPA-4)) were synthesized and investigated the photophysical properties and halochromic fluorescence switching. Single crystal analysis of DMPA-2 and DMPA-4 showed twisted molecular conformation without any strong π-π stacking in the crystal lattice. However, both fluorophores exhibited moderate fluorescence in solution and solid-state. In contrast, integration of DMPA-2 and DMPA-4 into PMMA polymer matrix led to strong increase of fluorescence intensity. DMPA-2 and DMPA-4 exhibited reversible absorption and fluorescence switching upon acid (trifluoroacetic acid (TFA)) and base (triethylamine (NEt₃)/NH₃) exposure. The absorption was switched between 430 and 550 nm upon acid/base exposure in CHCl₃ and the fluorescence was switched between 530 and 620 nm. The strong green fluorescence (530 nm) of DMPA-2 and DMPA-4 in PMMA matrix was converted to red (615 nm) upon TFA exposure and NH₃ exposure reversed the fluorescence to initial state. PMMA-fluorophore thin film reversible fluorescence switching by acid/base exposure was also performed for more than five cycles to demonstrate the practical utility. Computational studies indicated the strong intramolecular charge transfer (ICT) and protonation induced charge transfer effect.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1345 ","pages":"Article 143035"},"PeriodicalIF":4.0,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144366738","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":"Dual thiazolo[5,4-d]thiazole-based Zn(II)/Cd(II) metal-organic frameworks for the fluorescence sensing of antibiotics and Cr(VI) ion in aqueous solutions","authors":"Qi-Chen Huang ,&nbsp;Wei Yong ,&nbsp;Bing-Ying Yang ,&nbsp;Juan Ren ,&nbsp;Jiao-Jiao Kong ,&nbsp;Xing-Cai Huang","doi":"10.1016/j.molstruc.2025.143032","DOIUrl":"10.1016/j.molstruc.2025.143032","url":null,"abstract":"<div><div>Antibiotics and toxic metal ions in aquatic environments threaten human and ecological health. Herein, we report two thiazolo[5,4-d]thiazole-based Zn(II)/Cd(II)-MOFs ({[Zn(3bppyttz)(SDA)]·2DMF}_n(<strong>1</strong>), {[Cd(3bppyttz)(SDA)]·DMF·5H₂O}_n(<strong>2</strong>), 3bppyttz=2,5-bis(3-(pyridin-4-yl)phenyl)thiazolo[5,4-d]thiazole, H₂SDA=4,4′-sulfonyldibenzoic acid) synthesized via assembly bipyridine-bicarboxylate strategy. <strong>1</strong> forms a 1D chain stabilized by intermolecular interactions, while <strong>2</strong> adopts a two-fold interpenetrated <em>pcu</em>-type 3D network via intramolecular interactions, with π-π stacked 3bppyttz ligands as pillars. <strong>1</strong> demonstrates multi-analyte fluorescence quenching sensing, exhibiting a low limit of detection (LOD) for Cr₂O₇²⁻ (0.20 μM) and nitrofurans NZF (0.20 μM), NFT (0.23 μM), as well as TDZ (0.71 μM) and CAP (0.42 μM). In contrast, <strong>2</strong> shows selective detection of nitrofurans with LODs of 0.32 μM for NZF and 0.46 μM for NFT. Quenching mechanisms involving electron transfer and competitive absorption were confirmed by UV–vis and DFT studies. Practical utility is demonstrated through <strong>1</strong>-based composite films for portable sensing. This dual-MOF system offers a strategic approach to environmental pollutant monitoring.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 143032"},"PeriodicalIF":4.0,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144330008","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":"Efficient Ba/Ti-doped g-C3N4 nanosorbent for improved adsorption and selective lead abolition","authors":"Laila S. Alqarni ,&nbsp;Abdulaziz A. Alharbi ,&nbsp;Kamal K. Taha ,&nbsp;A. Modwi","doi":"10.1016/j.molstruc.2025.143029","DOIUrl":"10.1016/j.molstruc.2025.143029","url":null,"abstract":"<div><div>Herein, an advanced composite consisting of Ba-TiO₂ nanoparticles grown on layered g-C₃N₄ sheets was synthesized through a facile sol-gel-based <em>Pechini</em> method and characterized using scanning and transmission electron microscopy, X-ray Diffraction, Fourier-transformed infrared spectroscopy, X-ray photoelectron microscopy. Due to its large surface area (≈99 m²/g), the composite exhibited high adsorption ability towards Pb⁺² reaching up to 450 mg / g where the adsorption kinetics complied with the pseudo-second-order model and the Langmuir and Freundlich isotherms well described the adsorption equilibrium. The composite exhibited high selectivity for the Pb⁺² adsorption over the Cu⁺², Zn⁺², Ni⁺², Co⁺², and Cd⁺² ions along with five rounds of regeneration and recyclability. Cation−π interaction, pore diffusion, –NH₂, and –OH bonding was postulated as a mechanism for the Pb⁺² ions adsorption. These findings validated that the Ba-TiO₂ nanoparticles/ g-C₃N₄ (BaTiCN) composite was a potential composite for the scavenging of heavy metals in water systems.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1345 ","pages":"Article 143029"},"PeriodicalIF":4.0,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144470321","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, characterization, analytical and biological applications of a novel spectrophotometrically investigated V(V)- iodochlorhydroxyquin complex","authors":"Tanu Arora ,&nbsp;Nivedita Agnihotri ,&nbsp;Mohammad Azam ,&nbsp;Ashish Kumar ,&nbsp;Raj Kamal ,&nbsp;Saud I. Al-Resayes ,&nbsp;Kim Min ,&nbsp;Sevgi Kansiz ,&nbsp;Divya Mittal","doi":"10.1016/j.molstruc.2025.142828","DOIUrl":"10.1016/j.molstruc.2025.142828","url":null,"abstract":"<div><div>A concise and innovative spectrophotometric method was developed for the trace-level determination of vanadium using iodochlorhydroxyquin (ICQ), an 8-hydroxyquinoline derivative. This approach relies on chelation, forming a green V(V)-ICQ complex under acidic conditions. The complex is formed rapidly and can be extracted into the non-aqueous organic solvent chloroform, with maximum absorbance observed between 390 and 413 nm. The metal-to-ligand [M:L] stoichiometric ratio of the complex in the chloroform phase was established as 1:2 using Job’s continuous variation method and the mole ratio method. Linearity was confirmed within the vanadium(V) concentration range of 0.0–7.0 µg mL^-1. Key analytical parameters, including a molar absorption coefficient of 7.38 × 10³ L mol^-1cm^-1, standard deviation (± 0.0005), Sandell’s sensitivity (0.0069 µg·cm⁻²),% RSD (0.2 %), limit of detection (0.21 µg mL^-1), and correlation coefficient (0.999), highlighted the method’s precision, versatility, sensitivity, and cost-effectiveness. For further insights, the V(V)-ICQ complex was synthesized in a predetermined 1:2 [M:L] ratio and structurally characterized using NMR, FTIR and HR mass spectrometry. The synthesized complex was tested on various synthetic samples, including compositions analogous to standard vanadium alloys, and evaluated for its anti-bacterial, anti-cancer and DNA replication activities. The results demonstrated excellent performance, suggesting its potential for industrial and medicinal applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142828"},"PeriodicalIF":4.0,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144313888","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":"Bacteriostatic activity and molecular docking of mononuclear Ni(II) and dinuclear Cd(II) complexes: Crystallographic, spectroscopic, ESP/HSA, and TD/DFT calculations","authors":"Lan-Qin Chai,&nbsp;Yuan Duan,&nbsp;Xian-Jin Huang,&nbsp;Li-Fang Fu","doi":"10.1016/j.molstruc.2025.143034","DOIUrl":"10.1016/j.molstruc.2025.143034","url":null,"abstract":"<div><div>Two mononuclear Ni(II) and binuclear Cd(II) complexes, [Ni<strong>L</strong>₂(CH₃OH)₂]<strong>^.</strong>2Cl<strong>^.</strong>2(CH₃OH) (<strong>1</strong>) and [Cd₂<strong>L</strong>₂Cl₄(H₂O)₂] (<strong>2</strong>) (<strong><em>L</em></strong> = 2,4-dimethyl-2-(thiazol-2-yl)-1,2-dihydroquinazoline-<em>N</em>³-oxide) were prepared by reaction of the quinazoline-type ligand <strong>L</strong> with nickel chloride hexahydrate and cadmium chloride dihydrate. Single-crystal X-ray analysis revealed that both complexes exhibited hexa-coordinated geometries, which underwent hierarchical organization through cooperative π···π stacking interactions to establish extended 1-D polymeric chains. Subsequent crystallographic investigation demonstrated that these primary chains further evolved into 2-D lamellar frameworks and ultimately consolidated into 3-D supramolecular architectures via synergistic combination of non-covalent interactions. Notably, <strong>1</strong> manifested a unique annulus-type like spectacle-shaped molecular packing arrangement, whereas <strong>2</strong> organized into a hippocampus-like 3-D supramolecular network with intricate topological features. Antibacterial experiments and molecular docking simulation were conducted on the candidate compounds. The results demonstrated that both complexes exhibited enhanced antibacterial efficacy compared to the parent ligand. Following DFT-based geometry optimization, the HOMO-LUMO energy gap evaluated systematically and mapped the electrostatic potential (ESP) distribution for both complexes. Subsequent TD-DFT simulations successfully elucidated the origin of specific electronic transitions observed in the UV–vis spectroscopy, demonstrating that major molecular orbital contributions to the characteristic spectral features. Interaction region index (IRI) and Hirshfeld surface analysis were employed to quantify the interaction in metal complexes.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1345 ","pages":"Article 143034"},"PeriodicalIF":4.0,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144470319","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}