Journal of Molecular Structure最新文献

{"title":"Fluorine-Functionalized 2D Dysprosium(III)–Organic Framework for Highly Catalyzing the CO2-Epoxide Cycloaddition","authors":"Meiyu Ren ,&nbsp;Kun Yang ,&nbsp;Liming Fan ,&nbsp;Tuoping Hu ,&nbsp;Xiutang Zhang","doi":"10.1016/j.molstruc.2025.142068","DOIUrl":"10.1016/j.molstruc.2025.142068","url":null,"abstract":"<div><div>Two-dimensional metal−organic frameworks (2D MOFs) have aroused great interest in the material realm due to their unique topological structure and excellent physicochemical properties. Herein, the exquisite combination of scarcely reported dinuclear [Dy₂(COO)₆(DMF)₄] units and meticulously designed H₄FPDC ligands under the acidic solvothermal conditions led to a highly robust 2D rare-earth-cluster based framework of {[Dy(HFPDC)(DMF)₂]·3DMF·2H₂O}_n (<strong>NUC-139</strong>) (H₄FPDC = 4,4′-(4-(4-fluorophenyl)pyridine-2,6-diyl)diisophthalic acid). After removing the lattice and associated DMF molecules, the activated host framework of <strong>NUC-139a</strong> not only has higher-order in-plane nanoscale pores of ca. 10.5 ×11.8 ×14.8 ų, but also is functionalized by the multifarious symbiotic acid-base active sites including Lewis acidic Dy³⁺ ions, strong electron-affinity fluorine atoms, uncoordinated carboxyl groups and free pyridine moieties on upper and lower surfaces. Catalytic tests exhibited that, under mild conditions, the cycloaddition of CO₂ with a series of epoxides could be catalyzed by activated <strong>NUC-139a</strong> with high yield and selectivity. In addition, kinetic studies have demonstrated the positive effects of various active ingredients on efficient catalysis under milder conditions. In a word, this work offers a brand structure-oriented organic connector, which can propagate metal ions into functionalized 2D nanoporous materials, thereby providing more options for the research of functional materials.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142068"},"PeriodicalIF":4.0,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143654518","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":"CuO nanoparticles adorned anodic WO3 nanosheets: Facile synthesis and electrochemical sensing of tyrosine biomarker","authors":"Rizwana Ghazi ,&nbsp;Ghafar Ali ,&nbsp;Sung Oh Cho ,&nbsp;Nabil Al-Zaqri ,&nbsp;Ziaur Rehman","doi":"10.1016/j.molstruc.2025.141980","DOIUrl":"10.1016/j.molstruc.2025.141980","url":null,"abstract":"<div><div>In recent years, the detection of tyrosine has gained substantial attention because of its potential use as a biomarker for various diseases. The metabolomic methods used for this purpose are time-consuming, laborious, and non-eco-friendly. Consequently, electrochemical sensors are considered viable alternatives owing to their simplicity, low cost, high sensitivity, and capacity for onsite detection. In particular, binder-free and non-enzymatic sensors are the most appealing in the field of bio/chemo-sensing because of their reduced cost and straightforward fabrication procedures. WO₃ nanoflowers were synthesized through a facile anodization technique and functionalized with CuO NPs <em>via</em> chemical bath deposition (CBD). Various analytical techniques like XRD, XPS, Raman, and FESEM were used for structural, compositional analysis, and morphology confirmation. CuO@WO₃ hybrid electrodes were then employed for the detection of L-Tyrosine (L-Tyr) at physiological pH 7.4, in phosphate buffer solution. The electrodes efficiently oxidized L-Tyr within a linear ourrange of 5-60 μM showing a high sensitivity of ∼1650 μAmM⁻¹ cm⁻². The excellent performance of the hybrid system can be attributed to the decrease in the charge-transfer resistance of the material, which ultimately favors the oxidation of L-Tyr.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 141980"},"PeriodicalIF":4.0,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143686083","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, EGFR and VEGFR-2 inhibitors, crystal structure, DFT analysis, molecular docking study of β-enaminonitrile incorporating 1H-benzo[f]-chromene-2-carbonitrile","authors":"Al-Anood M. Al-Dies ,&nbsp;Mosa H. Alsehli ,&nbsp;Eman A. Assirey ,&nbsp;Rawda M. Okasha ,&nbsp;Sarra Rafrafi ,&nbsp;Israa Ibrahim ,&nbsp;Ziad Moussa ,&nbsp;Ahmed Alzamly ,&nbsp;Ahmed A. Elhenawy ,&nbsp;Ahmed M. El-Agrody","doi":"10.1016/j.molstruc.2025.142030","DOIUrl":"10.1016/j.molstruc.2025.142030","url":null,"abstract":"<div><div>3-Amino-1-(3,4-dimethoxyphenyl)-1<em>H</em>-benzo[<em>f</em>]chromene-2-carbonitrile <strong>(4)</strong>, was created using Ultrasonic irradiation. Compound <strong>4</strong>′s complex crystal structure is evidence of the intricacy and accuracy needed in drug design. A precise and particular arrangement of atoms is suggested by the monoclinic P2₁/c space group and the existence of a single molecule in an asymmetric unit, which are essential for the stability and reactivity of the compound. The drug's affinity for receptor sites can be greatly influenced by the methoxy groups' capacity for extensive hydrogen bonding, which may increase the drug's therapeutic efficacy. Based on molecular docking, compound <strong>4</strong> has a higher binding potency to EGFR and VEGFR-2 than the reference Sorafenib inhibitor, suggesting that it may be a potent inhibitor of these receptors. By inhibiting the receptor's kinase activity, which is an important part of cancer therapy, compound <strong>4</strong> may be able to prevent angiogenesis. Compared to Sorafenib and Staurosporine, compound <strong>4</strong> has demonstrated greater in vitro potency in inhibiting EGFR and VEGFR-2, indicating a strong potential for therapeutic application.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142030"},"PeriodicalIF":4.0,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143686086","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":"An attractive approach to access 1,2,4-oxadiazole derivatives based on developing a novel carbon nanotube-magnetic catalyst","authors":"Zemiao Yin,&nbsp;Zenghao Zhang,&nbsp;Yiting Fu,&nbsp;Yunqian Cui","doi":"10.1016/j.molstruc.2025.142050","DOIUrl":"10.1016/j.molstruc.2025.142050","url":null,"abstract":"<div><div>Carbon nanotube-magnetic nanocatalysts have become increasingly important in organic chemistry and are known for their efficiency and reusability. This study introduces the MWCNTs-EDTA/Fe₃O_4<img>Cu (II) catalyst, developed by immobilizing Cu(NO₃)₂ onto a composite of multi-walled carbon nanotubes (MWCNTs), ethylenediaminetetraacetic acid (EDTA), and Fe₃O₄ NPs. The catalyst was primarily evaluated for its role in synthesizing 1,2,4-oxadiazole derivatives through one-pot, three-component reactions involving aryl and heteroaryl aldehydes, benzylamines, and hydroxylamine, using KOAc and a PEG-water mixture as a green solvent. This method yielded high amounts of derivatives under mild conditions. One of the catalyst's key advantages is its strong magnetic properties, enabling easy separation with a magnet. It demonstrated excellent reusability, maintaining high activity even after eight cycles. Characterization techniques, including FT-IR, VSM, XRD, and ICP-OES, confirmed its structural stability and efficiency. Overall, the MWCNTs-EDTA/ Fe₃O₄-Cu (II) catalyst is an ideal candidate for sustainable green chemistry applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142050"},"PeriodicalIF":4.0,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143714591","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 new sulfa drugs containing FDA-approved sulfa pyridine: Evaluation of cholinesterase inhibition, antimicrobial, antibiofilm, anticancer, and antioxidant activities, along with theoretical calculation and molecular docking study","authors":"Nurana Ibrahimova ,&nbsp;Servet Çete ,&nbsp;Deniz Akın Anakök ,&nbsp;Ümmühan Özdemir Özmen ,&nbsp;Ayla Balaban Gündüzalp ,&nbsp;Ali Öztürk ,&nbsp;Işıl Aydemir","doi":"10.1016/j.molstruc.2025.142013","DOIUrl":"10.1016/j.molstruc.2025.142013","url":null,"abstract":"&lt;div&gt;&lt;div&gt;In this study, three new compounds were synthesized using sulfa pyridine (SPD), an FDA-approved drug, and different aromatic aldehydes. The structure of SPD-1, SPD-2, SPD-3 compounds were elucidated by spectroscopic methods (FT-IR, &lt;sup&gt;1&lt;/sup&gt;H-NMR, &lt;sup&gt;13&lt;/sup&gt;C-NMR, LC-MS). The inhibition activities of these compounds on the acetylcholinesterase (AChE), and butyrylcholinesterase (BChE) enzymes were investigated by comparing IC&lt;sub&gt;50&lt;/sub&gt; and Ki values. SPD-3 (IC&lt;sub&gt;50&lt;/sub&gt; = 12.98±0.11 nM) showed the best inhibition of AChE, while SPD-1 had the best IC&lt;sub&gt;50&lt;/sub&gt; value (IC&lt;sub&gt;50&lt;/sub&gt; = 1.85±1.04 nM) for BChE. It was observed that the IC&lt;sub&gt;50&lt;/sub&gt; and Ki values ​​on both enzymes of all compounds were as good as the standard substance donepezil. The synthesized compounds were tested &lt;em&gt;in vitro&lt;/em&gt; against various standard strains of bacteria (&lt;em&gt;Staphylococcus aureus, S. epidermidis, Escherichia coli, Pseudomonas aeruginosa&lt;/em&gt;) and yeast strains (&lt;em&gt;Candida albicans, C. parapsilosis, C. auris&lt;/em&gt;). The compounds showed excellent inhibition against &lt;em&gt;S. aureus ATCC 29,213, P. aeruginosa ATCC 27,853&lt;/em&gt;, and &lt;em&gt;E. coli ATCC 25,922&lt;/em&gt; (except SPD-1), outperforming sulfamethoxazole and sulfisoxazole by 1–4 fold. All compounds exhibited strong inhibition against &lt;em&gt;C. auris&lt;/em&gt; CDC B11903 with a MIC of 0.312 mg/mL, twice as effective as fluconazole (Diflucan). The anticancer activities of these compounds on Caco-2 human colon cancer, MCF-7 human breast cancer, and SH-SY5Y human neuroblastoma cell line were investigated by comparing IC&lt;sub&gt;50&lt;/sub&gt; values. Using the MTT method, the results showed that these three compounds have a dose-dependent toxic effect on Caco-2 human colon carcinoma, MCF-7 human breast carcinoma, and SH-SY5Y human neuroblastoma cells. Compared to doxorubicin, these compounds also inhibited the proliferation of these cells. The antioxidant activity of compounds containing SPD compounds was tested by the DPPH assay, using BHA and BHT as reference standarts. The results show that the compounds have antioxidant activity. In the DPPH assay, all three compounds performed better than the standards. BHA and BHT, especially SPD-1 giving the best results at all three concentrations.&lt;/div&gt;&lt;div&gt;In theoretical studies, optimized structures of new sulfa drug candidates were performed with the DFT/B3LYP/6–31+G (d,p) basis set using the Gaussian 09 package program. The frontier molecular orbitals (FMOs: HOMO and LUMO), chemical reactivity parameters, and molecular electrostatic potential (MEP) maps of the most stable conformations were obtained by this set. Additionally, molecular docking studies were carried out to investigate the activities of sulfa molecules against biological materials such as acetylcholinesterase (AChE) (PDB ID: 4EY7) and butyrylcholinesterase BChE (PDB ID: 4BDS)). As a result, the relationship between the biological activities and docking scores of the compounds was evaluated.&lt;/div&gt;&lt;/","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1335 ","pages":"Article 142013"},"PeriodicalIF":4.0,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143627921","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 some non-symmetric iminic-thiadiazole derivatives and investigation of their mesomorphic behaviors","authors":"Hadeel Q.A. Habeeb,&nbsp;Ivan Hameed R. Tomi","doi":"10.1016/j.molstruc.2025.142066","DOIUrl":"10.1016/j.molstruc.2025.142066","url":null,"abstract":"<div><div>A series of new 1,3,4-thiadiazole mesogens have been synthesized, incorporating imine as an interconnection and alkoxy chain within their chemical structures. The synthesized precursors and compounds of series of N-(4-alkoxybenzylidene)-4-(5-(p-tolyl)-1,3,4-thiadiazol-2-yl)aniline (L6-n) derivatives were characterized using various analytical techniques to confirm their structure and purity. These techniques included: (FT-IR), both ¹H NMR and ¹³C NMR and mass spectroscopy, they provided comprehensive data, allowing the verification of the chemical structure and purity of the synthesized L6-n compounds. Differential Scanning Calorimetry (DSC) and Polarized Optical Microscopy (POM) have been employed as key techniques to examine the liquid crystalline behaviors of the synthesized compounds. All compounds in series (L6-n) display enantiotropic liquid crystalline properties. The first three mesogens in this series show only the nematic phase (N) while other homologs display both nematic and smectic C (SmC) phases in different thermal ranges. The mesomorphic properties were found to be dependent on the length of alkoxy chains attached at the end of the molecules. In this study, the mesomorphic properties of the synthesized compounds were compared with those of other compounds possessing similar chemical structures. The objective was to investigate the correlation between the chemical structure and the type of mesomorphic properties displayed by these compounds.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142066"},"PeriodicalIF":4.0,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685591","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 Oxygen reduction properties of a trinuclear Cobalt complex with a Pyridine-based pincer ligand: Synthesis, structural characterization, and mechanistic insights","authors":"Ezhava Manu Manohar ,&nbsp;Ashish Gaur ,&nbsp;Soumalya Roy ,&nbsp;Ankit Kumar Joshi ,&nbsp;Srinu Tothadi ,&nbsp;Danil Bukhvalov ,&nbsp;Dong-Won Kang ,&nbsp;HyukSu Han ,&nbsp;Hyosung Choi ,&nbsp;Sujoy Bandyopadhyay ,&nbsp;Sourav Das","doi":"10.1016/j.molstruc.2025.142048","DOIUrl":"10.1016/j.molstruc.2025.142048","url":null,"abstract":"<div><div>Clean energy systems like fuel cells and metal–air batteries require efficient, earth-abundant oxygen reduction reaction (ORR) catalysts. Platinum (Pt) alloys are effective yet expensive and scarce, prompting the hunt for alternatives. Molecular complexes, especially those incorporating 3d transition metals, are interesting due to their well-understood structures and controllable characteristics. This work examines the coordination chemistry of a novel pentadentate ligand, 2,2′-[{(1E,1′E)-pyridine-2,6-diyl-bis(methaneylylidene)bis(azaneylylidene)} diphenol (LH₂), with cobalt perchlorate (Co(ClO₄)₂·XH₂O) in acetonitrile. The trinuclear coordination complex [Co₃(L)₂(CH₃CN)₅]·2ClO₄ (<strong>1</strong>) was described by single crystal X-ray diffraction, revealing a monoclinic system and deformed trigonal bipyramidal geometry around cobalt(II) centers. Complex <strong>1</strong> has strong electrocatalytic activity for ORR, with an onset potential of 0.52 V and a Tafel slope of 136 mV dec⁻¹. This electrocatalytic process was explained using density functional theory (DFT) calculations, which showed a multi-step reaction pathway begun by oxygen adsorption. The results show that electrical and geometric parameters improve catalytic efficiency, providing essential insights for developing improved materials for electrochemical applications. This work goes beyond fundamental coordination chemistry to create more efficient catalysts that improve energy conversion and storage reaction kinetics and stability.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142048"},"PeriodicalIF":4.0,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143686085","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":"Enhanced visible light degradation of indigo carmine dye using conventional and green synthesized TiO2 conjugates with porphyrin","authors":"Nonkululeko Malomane,&nbsp;Richard M. Moutloali,&nbsp;Muthumuni Managa","doi":"10.1016/j.molstruc.2025.142063","DOIUrl":"10.1016/j.molstruc.2025.142063","url":null,"abstract":"<div><div>Photocatalysis utilizing TiO₂ nanoparticle semiconductors has emerged as a promising robust and cost-effective promising strategy for degradation of organic pollutants in wastewater. Herein, the application of visible-light-driven degradation of indigo carmine dye in aqueous media using TiO₂-porphyrin conjugates is reported. TiO₂ nanoparticles were synthesized via conventional and green synthesis while the conjugates were synthesized via adsorption method, combining TiO₂ nanoparticles with porphyrin molecules. Various characterization techniques were employed, including XRD, FTIR, EDX, SEM, TEM, DLS, BET, TGA, UV-Vis spectrophotometry, fluorescence spectroscopy, and TCSPC. While FTIR confirmed the successful attachment of porphyrin molecules to the TiO₂ surface, XRD revealed that porphyrin had minimal effect on the anatase phase of the TiO₂ nanoparticles. The UV–Vis spectra showed a 10 nm red-shifted absorbance of InP and enhanced visible light absorbance by the conjugates. Although TiO₂ decreased the singlet oxygen quantum yield from 0.74 to 0.84 for P and InP to 0.59, 0.55 and 0.54 for P-T1, P-T2, and P-T3, respectively the heavy atom effect was observed, increasing Φ_Δ to 0.73 for InP-T1. However, the highest photocatalytic degradation was achieved with T2-InP which degraded up to 99.73 % of indigo carmine under visible light after 120 min, showcasing the importance of metalation as well as green synthesis in the design of porphyrin-TiO₂ conjugates in photocatalysis.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142063"},"PeriodicalIF":4.0,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685044","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structural analysis, theoretical studies, and chemosensing properties of novel 2‑hydroxy naphthalene based hydrazide as highly selective and sensitive turn-on fluorescent probe for detection of Al3+","authors":"Mohd Z. Shaikh ,&nbsp;Vicky Jain ,&nbsp;Irwanjot Kaur ,&nbsp;Abishek Kumar ,&nbsp;Junainah A. Hamid ,&nbsp;Kamal K. Joshi ,&nbsp;D. Alex Anand ,&nbsp;Laxmidhar Maharana ,&nbsp;Bhavik Jain ,&nbsp;Aditya Kashyap ,&nbsp;Tahani M. Almutairi ,&nbsp;Raymond J. Butcher ,&nbsp;Muzzaffar A. Bhat","doi":"10.1016/j.molstruc.2025.142059","DOIUrl":"10.1016/j.molstruc.2025.142059","url":null,"abstract":"<div><div>In solvent methanol, ethylcarbazate and 2‑hydroxy-naphthaldehyde were stirred in the presence of catalytic amounts of glacial acetic acid to synthesise the target chemical ethyl (Z)-2-((2-hydroxynaphthalen-1-yl)methylene)hydrazine-1-carboxylate (HL). The structure of the target compound C₁₄H₁₄N₂O₃, has been determined by X-ray crystallographic analysis and crystallizes in monoclinic crystal system with P21/c space group possessing one molecules per asymmetrical unit, with unit cell dimensions <em>a</em>=14.675(4) Å, <em>b</em>=5.8089(11) Å, <em>c</em>=16.497(4), β= 112.758(9)°. Characteristic feature of crystal packing is the existence of hydrogen bonding followed by CH…Pi, lp…Pi and Pi…Pi stacking interactions. Hirshfeld surface analysis, which includes the assessment of several energy frameworks reveals that the molecular sheets are mainly composed of hydrogen bonds, and their stability is predominantly influenced by the electrostatic energy contribution. Investigation of binding test indicated that probe HL could sensitively and selectively detect Al³⁺ ion with striking fluorescent signalling responses in methanol solvent. Results from Job's plot, UV–Vis titration, fluorescent titration, and IR experiments indicated a 1:1 binding ratio between probe HL and Al³⁺, with a binding constant of 1.57 ×10⁵ M^-1. The optimized structure and electronic transitions were confirmed by DFT and TD-DFT studies utilizing wB97XD/def2tzvp level of theory with the solvation model of SMD in methanol. Probe HL undergoes ESIPT upon complexation and excitation and the shoulder band located around 426 nm is due to the radiative decay of enol (S1) while the longer-wavelength emission (445 nm) is from keto form (S1). Probe HL exhibits excellent selectivity and reversibility feature towards sequential detection of Al³⁺ ions. The limit of detection for Al³⁺ is 8.08 ×10^–8 M, which is significantly lower than the US EPA and FDA standard of 7.41 μM Al³⁺ for bottled drinking water and low for the detection of Al³⁺ ions when compared to literature studies.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142059"},"PeriodicalIF":4.0,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705152","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":"Comprehensive investigation of antibacterial, cytotoxic, and antioxidant activities of Ipomoea staphylina flower extract with isolation and characterization of Beta-sitosterol","authors":"Lakshmanan Narayanan ,&nbsp;T. Maruthavanan ,&nbsp;R. Vaithiyanathan ,&nbsp;Geetha Venkatesan ,&nbsp;K.E. Vivekanandan ,&nbsp;Gayathri Kaliyannan ,&nbsp;Paskalis Sahaya Murphin Kumar ,&nbsp;Mary Sahaya Anisha John Bosco ,&nbsp;Govindhasamy Murugadoss ,&nbsp;S.R. Suseem","doi":"10.1016/j.molstruc.2025.142045","DOIUrl":"10.1016/j.molstruc.2025.142045","url":null,"abstract":"<div><div>This study aims to bridge the gap by scientifically investigating the ethnopharmacological evidence surrounding the <em>I. staphylina</em> plant. In this research we evaluated the antibacterial and cytotoxic abilities of <em>I. staphylina</em> flower extracts. The extract with the highest antioxidant activity underwent cytotoxicity testing against HCT-116 cells. Further analysis confirmed the presence of Beta-sitosterol through HPTLC, followed by its isolation via column chromatography. Antibacterial tests showed significant activity against various gram-positive and gram-negative bacteria, with notable resistance against <em>S. aureus, P. mirabilis</em>, and <em>P. aeruginosa</em>. The IPFPE extract exhibited the highest inhibition against <em>S. aureus</em> (16 mm) and <em>P. mirabilis</em> (15 mm), while ethanolic extract showed potent activity against <em>S. aureus</em> and <em>P. aeruginosa</em> (16 mm, 15 mm). The anticancer study, using ethanolic and pet-ether extracts on HCT-116 colon cancer cells and assessed via the MTT assay, revealed significant reductions in cell viability due to apoptosis induced by secondary metabolites (Beta-sitosterol) and antioxidants. A significant reduction in cell viability was observed, with IC₅₀ values of 51.44 µM (IPFE) and 52.74 µM (IPFPE), a 50 % growth inhibition was observed, highlighting vigorous pro-apoptotic activity. These results underscore the potential of <em>I. staphylina</em> flower extracts as promising antibacterial and chemotherapeutic agents, warranting further research to validate their efficacy.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142045"},"PeriodicalIF":4.0,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685593","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}