Journal of Molecular Structure最新文献

{"title":"Synthesis, antioxidant activity, DFT simulations, molecular docking studies of Schiff base derivatives containing 2-(2-hydrazinyl) thiazole moiety","authors":"Yu Zhu ,&nbsp;Ying Wang ,&nbsp;Huimin Zhao ,&nbsp;Jinli Wei ,&nbsp;Haoyuan Chen ,&nbsp;Maroosha Javed ,&nbsp;Linghua Zhuang ,&nbsp;Guowei Wang","doi":"10.1016/j.molstruc.2025.142150","DOIUrl":"10.1016/j.molstruc.2025.142150","url":null,"abstract":"<div><div>In this study, Schiff base derivatives <strong>5a-5f</strong> containing 2-(2-hydrazinyl) thiazole moiety were synthesized and confirmed with spectral analysis (¹H NMR, ¹³C NMR, IR, MS). The antioxidant activity was evaluated using DPPH free radical scavenging assay. Compound <strong>5c</strong> (IC₅₀ = 21.71 ± 2.64), <strong>5d</strong> (IC₅₀ = 22.59 ± 4.26) demonstrated good antioxidant activity. Density functional theory (DFT) calculations were performed to analyze the optimized geometric structures, including natural bond orbital (NBO) analysis, frontier molecular orbital (FMO) analysis, and molecular electrostatic potential (MEP) analysis. The most credible transition observed in compound <strong>5a</strong> was π (C21-C22) → π*(C23-C24), with highest stabilization energy of 22.67 kcal/mol. Compounds <strong>5a-5f</strong> exhibited strong interactions and favorable binding energies. The binding affinity of Compounds <strong>5a-5f</strong> ranged from -5.42 to -6.37 kcal/mol. The binding affinity of compound <strong>5a</strong> was -6.31 kcal/mol. Molecular docking studies elucidated that compounds <strong>5a-5f</strong> showed a certain binding ability to human antioxidant enzyme receptor 3MNG, supporting the experimental antioxidant activity results. Compound <strong>5a</strong> demonstrated the most active antioxidant property. Two hydrogen bonds were found, as N13-H14…GLU27:O (GLU27, 2.15 Å), ASN24:H…S18 (ASN24, 2.33 Å). Compounds <strong>5a-5f</strong> adhered to Lipinski's Rule of Five. Compounds <strong>5a, 5b</strong>, and <strong>5d</strong> demonstrated relative higher Drug-Likeness values. These results will shed light on design, preparation of new Schiff base antioxidants and provide important information for optimizing the chemical structures of antioxidants with higher anti-oxidative properties.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142150"},"PeriodicalIF":4.0,"publicationDate":"2025-03-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705155","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, photoluminescence, antimicrobial evaluation, molecular docking, and pharmacokinetic prediction of new pyrimidoselenolo[2,3-d]pyrimidine derivatives","authors":"Mahmoud S. Tolba ,&nbsp;Mostafa Ahmed ,&nbsp;Ahmed A.K. Mohammed ,&nbsp;Abdelreheem Abdelfatah Saddik ,&nbsp;Mostafa Sayed ,&nbsp;Reda Hassanien ,&nbsp;Adel M. Kamal El-Dean ,&nbsp;Abdelfattah Hassan ,&nbsp;Osama Younis","doi":"10.1016/j.molstruc.2025.142097","DOIUrl":"10.1016/j.molstruc.2025.142097","url":null,"abstract":"<div><div>Selenopyrimidine compounds, though less explored than their thieno[2,3-<em>d</em>]pyrimidine counterparts, exhibit significant potential as multifunctional agents. In this study, a series of novel pyrimidoselenolo[2,3-<em>d</em>]pyrimidine compounds was synthesized using a straightforward methodology. The structural characterization of the compounds was performed using elemental analyses, FT-IR, ¹H NMR, and ¹³C NMR spectroscopy. Their antimicrobial activities were evaluated using the agar well diffusion method against various fungal and bacterial strains, with minimum inhibitory concentrations (MICs) compared to ciprofloxacin and ketoconazole as standards. Compounds with phenyl substituents displayed superior antibacterial and antifungal activities, while amino carboxamide derivatives showed comparatively lower efficacy. Additionally, the luminescence of selected molecules was explored in DMSO solutions and the solid state. Compounds exhibited strong absorption up to 450 nm and concentration-dependent emission behavior, with a clear red shift in emission spectra owing to the molecular aggregation. DFT calculations revealed significant changes in the structure of the ground and excited states, providing insights into the observed luminescence behavior. Molecular docking studies revealed a high affinity of target compounds to topoisomerase II enzyme. All target compounds were predicted to have acceptable physicochemical and pharmacokinetic parameters. Our findings feature the dual potential of selenopyrimidine derivatives as effective antimicrobial agents and promising candidates for luminescent applications. Thanks to combining biocompatibility and emission properties to present these compounds as possible candidates for biological applications such as bioimaging and bioprobes.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142097"},"PeriodicalIF":4.0,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705093","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":"Effective promotion of oxygen reduction reaction activity by ‘Co’ doping in PrMnO3 at B-site","authors":"P. Parida,&nbsp;B.B. Nayak,&nbsp;P. Parhi","doi":"10.1016/j.molstruc.2025.142111","DOIUrl":"10.1016/j.molstruc.2025.142111","url":null,"abstract":"<div><div>In this work, rare-earth perovskites (PrMnO₃) prepared by sol-gel method were studied for their electrocatalytic activity. Substituting the B site of PrMnO₃ with Cobalt, a series of catalysts PCM-0.9, PCM-0.8, PCM-0.7, and PCM-0.6 were prepared having the composition PrCo_xMn_1-xO₃ with <em>x</em> = 0.1, 0.2, 0.3 and 0.4 respectively. The structural and morphological properties of the synthesized catalysts were evaluated by different characterization tools such as XRD, FESEM, TEM and XPS. From XRD analysis we confirmed that the prepared catalyst PCM-0.7 was having orthorhombic structure with particle size and d-spacing 4.3 nm, 2.71 respectively. 3D network like morphology with double triple layer was confirmed from FESEM analysis. TEM analysis showed particles with size ranges between 5 and 20 nm. The ORR (Oxygen Reduction Reaction) activity of the prepared catalysts was evaluated in an alkaline medium. PCM-0.7 was evaluated as the most active ORR catalyst among the synthesized catalysts, with onset potential, current density and half-wave potential is -0.07 V Vs Ag/AgCl, -5.69 mA/cm² and -0.21 V respectively. Furthermore, the PCM-0.7 catalyst's lower Tafel slope validates its enhanced catalytic activity. The electrocatalytic activities of the prepared catalysts depend on the percentage of cobalt doping at the B site of the perovskite, with PCM-0.7 showing the highest ORR performance and stability. X-ray photoelectron spectroscopy analysis demonstrated that the addition of Co enhanced the percentage of Mn⁴⁺ in the prepared catalysts. This work suggests a viable method for improving the ORR performance of rare earth-based perovskite through B- site cation substitution.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142111"},"PeriodicalIF":4.0,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143734848","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":"Optimized PVP/CTAB-NiZnS nanostructures served as an efficient dye degrader and antibacterial agent with computational validation","authors":"Muhammad Aftab Ali Saeed ,&nbsp;Muhammad Imran ,&nbsp;Ali Haider ,&nbsp;Anum Shahzadi ,&nbsp;Sawaira Moeen ,&nbsp;Anwar Ul-Hamid ,&nbsp;Hameed Ullah ,&nbsp;Hisham S.M. Abd-Rabboh ,&nbsp;Muhammad Ikram","doi":"10.1016/j.molstruc.2025.142119","DOIUrl":"10.1016/j.molstruc.2025.142119","url":null,"abstract":"<div><div>A co-precipitation strategy was employed to synthesize PVP/CTAB-NiZnS NSs (polyvinylpyrrolidone/cetyltrimethylammonium bromide-nickel zinc sulfide nanostructures) with fixed (4 wt. %) CTAB and varying weight ratios (2 ad 6 wt. %) of PVP. This research aimed to enhance the Rhodamine B reduction and bactericidal activity towards <em>S. aureus</em> using the synthesized NSs, with theoretical validation through molecular docking. CTAB and PVP provide surface modification, structural stability, electron transfer properties, good physiological compatibility, and electron transfer efficacy that increase the dye reduction and bactericidal activity of NiZnS. Comprehensive characterizations were employed to examine the structural, optical properties, vibrational modes, chemical composition, and morphological features of PVP/CTAB-NiZnS. The bandgap energy (Eg) of NiZnS was increased from 3.17 to 3.22 eV with CTAB and PVP addition. The formation of nanowires (NWs) with a few rods of NiZnS was confirmed through TEM analysis. The study findings indicate that the optimized sample (6 % PVP/CTAB-NiZnS) outperformed all other prepared samples, achieving a maximum dye reduction of 76.36 % in a neutral medium within 10 min. Additionally, this highly doped sample displayed bactericidal activity, evidenced by a maximum inhibition zone of 6.05 mm against <em>Staphylococcus aureus</em>. A molecular docking study was conducted to provide theoretical support for the bactericidal activities of PVP/CTAB-doped NiZnS nanostructures against DNA gyrase in <em>S. aureus</em>. The docking studies indicate that these NSs may function as inhibitors of DNA gyrase.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142119"},"PeriodicalIF":4.0,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143704722","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 flexible bis-phosphines and application to Pd-catalyzed aminocarbonylation of alkenes with primary aryl amines with aid of H2O-additive","authors":"Yu-Fen Xie ,&nbsp;Guang-Hui Shi ,&nbsp;Guo-Sheng Zhang ,&nbsp;Long-Gen Hu ,&nbsp;Xiao-Li Zhao ,&nbsp;Yong Lu ,&nbsp;Ye Liu","doi":"10.1016/j.molstruc.2025.142127","DOIUrl":"10.1016/j.molstruc.2025.142127","url":null,"abstract":"<div><div>The efficiency of Pd-catalyzed aminocarbonylation of alkenes for straight-forward synthesis of amides is highly dependent on the stereoelectronic properties of the involved ligands. Herein, three kinds of bis-phosphines (<strong>L1-L3</strong>), which were featured with flexibility by introduction of rotatory methylene-unit, were synthesized and applied to the Pd-catalyzed aminocarbonylation of alkenes and <strong>L1</strong> with suitable flexibility could develop a convenient <em>trans</em>-P,P-chelation to Pd-center to afford a stable complex of <strong>Pd(L1)Cl₂</strong> with a typical square-planar configuration. It was found that without the presence of auxiliary acid-additive, <strong>L1</strong>-modified Pd(MeCN)₂Cl₂ system [or <strong>Pd(L1)Cl₂</strong>] exhibited the remarkable catalytic activity and excellent regioselectivity (99 %) for the aminocarbonylation of styrene (derivatives) with aniline (derivatives), with isolated yields of 54–87 % for the branched amides. H₂O-additve played a pivotal role in boosting the performance of <strong>L1</strong>-Pd(MeCN)₂Cl₂ catalyst as a requisite hydrogen source for the in situ formation of HCl, which served as an acid-additive to initiate the generation of the catalytic active palladium-hydride intermediate.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142127"},"PeriodicalIF":4.0,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705261","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 porous anthraquinone-porphyrin-based covalent organic framework for photocatalytic oxidation of amines to aldehydes","authors":"Jun-Hua Bai ,&nbsp;Peng-Hua Zhi ,&nbsp;Li-Fang Zhang,&nbsp;Wen-Yao Zhang,&nbsp;Gao-Peng Li,&nbsp;Jun-Fei Li,&nbsp;Hui-Jun Feng,&nbsp;Jun-Wen Wang","doi":"10.1016/j.molstruc.2025.142061","DOIUrl":"10.1016/j.molstruc.2025.142061","url":null,"abstract":"<div><div>A novel anthraquinone-porphyrin-based two-dimensional (2D) COF (AQ-Por-COF) with porous structures was rationally designed and successfully synthesized through a solvothermal condensation reaction between porphyrin amine (Por-NH₂) and anthraquinone bridging aldehyde (AQ-CHO). The resulting COF was characterized using FT-IR, PXRD, UV–vis light adsorption spectra, TGA, SEM and XPS. The pore size distributions of AQ-Por-COF were estimated to be 3.2 nm and in the range of 5–80 nm, centered at –15.7 nm, respectively. In addition, the photocatalytic performances, selectivities and stability of AQ-Por-COF was appraised with the light-induced selective oxidation of benzyl amines to aromatic aldehydes with air as the oxidant in acetonitrile (MeCN). The reaction successfully produced benzaldehydes with an excellent yield of 91 % and high selectivities (&gt;99 %) within 12 h at room temperature. And the order of activities of light LED was found to be lying in the following order: blue &gt; purple &gt; white &gt; red. The experiments also indicated that the conjugation of Por-NH₂ and AQ-CHO is necessary for the enhanced catalytic activity. Furthermore, AQ-Por-COF displayed strong photo-response abilities and suitable photocatalysis potentials, enabling the activation of O₂ to superoxide anions (O₂^•−), the main active oxygen species, which was generated from the activation of oxygen by the separated photogenerated electrons under light irradiation. Finally, the results demonstrated that the insoluble photocatalyst, AQ-Por-COF, exhibited excellent photocatalytic activity, high selective, good recyclability and reusability.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142061"},"PeriodicalIF":4.0,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705266","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":"Investigation of the molecular properties of Betanin-natural deep eutectic solvent complex using computational and experimental methods","authors":"P. Suraj Singh ,&nbsp;N. Priyanka ,&nbsp;Th. Joymati Devi ,&nbsp;Th. Gomti Devi","doi":"10.1016/j.molstruc.2025.142132","DOIUrl":"10.1016/j.molstruc.2025.142132","url":null,"abstract":"<div><div>Betanin has drawn the attention of researchers due to its anti-inflammatory activities and demonstrated hepatic safety in human cells, in addition to having food colorant, antimicrobial, antiviral and antioxidant agent. The present work aims to unravel the structural, physical, and chemical properties of the interaction between Natural Deep Eutectic Solvent consisting of Citric acid and Glycerol with Betanin through computational and experimental methods. The optimization and frequency of the individual monomers and their biomolecular complex are performed using the Density Functional Theory method at B3LYP/6–311++ G(d,p) level of theory. NBO analysis of the complex is carried out to understand the charge transfer mechanism. The Atoms in Molecules analysis confirms the intra and intermolecular charge transfer within the biomolecular complexes. The thermodynamic properties, quantum chemical properties, HOMO-LUMO energy gap, vibrational spectral data and Non-Linear Optical properties are calculated and analyzed the data. The low value of the HOMO-LUMO energy gap and high hyperpolarizability value indicate the complex's bioactive and chemical reactivity nature. The Fourier Transform Infrared Spectra (FTIR) and Raman spectra of the individual monomers and their complexes are recorded experimentally, analyzed, and compared to the theoretical spectral data. The experimentally observed wavenumbers are correlated with the theoretically observed wavenumbers. The molecular docking of the complex with the 5 kzw and 1v4 s protein receptors yields docking scores of –8.40 kcal/mol and -9.20 kcal/mol, respectively, confirming that the ligand has a higher potential binding affinity to the target protein receptor.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1337 ","pages":"Article 142132"},"PeriodicalIF":4.0,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143726191","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":"Advancing the coordination abilities of 2,6-diacetylpyridine bis(benzoylhydrazone) with tin through modifications of axial ligands: Synthesis, spectroscopic features, and structural profiling","authors":"Tushar S. Basu Baul ,&nbsp;Avishek Khatiwara ,&nbsp;Amon Das ,&nbsp;Andrew Duthie ,&nbsp;Sean Parkin","doi":"10.1016/j.molstruc.2025.142137","DOIUrl":"10.1016/j.molstruc.2025.142137","url":null,"abstract":"<div><div>A series of seven-coordinate pentagonal-bipyramidal (PBPY-7) Sn(IV) complexes with the pentadentate pyridine-based pro-ligand 2,6-diacetylpyridine bis(benzoylhydrazone), H₂L, and different axial ligands have been synthesized. Reactions of H₂L with R₂SnO (where R = Me, <em>n</em>-Bu, <em>n</em>-Oct, or Bz) in anhydrous toluene, or with RSnCl₃ (where R = <em>n</em>-Bu or Ph) in anhydrous toluene (or acetonitrile in the case of PhSnCl₃), produced a series of novel seven-coordinate complexes: [Me₂Sn(L)] (<strong>1</strong>), [<em>n</em>-Bu₂Sn(L)] (<strong>2</strong>), [<em>n</em>-Oct₂Sn(L)] (<strong>3</strong>), [Bz₂Sn(L)] (<strong>4</strong>), [<em>n</em>-BuSn(L)Cl]·0.5C₇H₈ (<strong>5</strong>), and [PhSn(L)Cl] (<strong>6</strong>). By taking advantage of lability of the axial Cl ligands in complex <strong>5</strong>, two neutral PBP Sn(IV) complexes [<em>n</em>-BuSn(L)N₃] (<strong>7</strong>) and [<em>n</em>-BuSn(L)NCS] (<strong>8</strong>) with different axial ligands were obtained and characterized. In a separate effort to obtain single crystals of the dibenzyltin compound [Bz₂Sn(L)] (<strong>4</strong>), a few crystals were successfully extracted from crystallization experiments in chloroform. Diffraction studies of these crystals revealed a composition of [Sn(L)Cl₂]·CHCl₃ (<strong>9</strong>). In these complexes, the double-deprotonated chelating ligand occupies the equatorial plane, while the two axial ligands can be two R groups, two Cl ligands, or a combination of one R group with a Cl, N₃, or NCS ligand. The compounds <strong>1</strong>–<strong>8</strong> (<strong>9</strong> only by IR) were fully characterized using Fourier transform infrared (FT-IR) spectroscopy, high-resolution mass spectrometry (HRMS), and solution-state Fourier transform nuclear magnetic resonance (FT-NMR) spectroscopy. Single crystal X-ray diffraction analysis confirmed that all complexes <strong>1</strong>–<strong>9</strong> exhibit a PBP geometry. Notably, all complexes display significant in-plane distortion of the SnN₃O₂ pentagon due to shifts in the Sn(IV) ion position.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142137"},"PeriodicalIF":4.0,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705262","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":"Graphene oxide hydrogen bonding liquid crystals using carboxylic acids as proton donors: Liquid-crystalline behavior and ferroelectric property","authors":"Yi Diao,&nbsp;Xiaolong Chang,&nbsp;Fan Liu,&nbsp;Keyi Wang,&nbsp;Mingda Li,&nbsp;Fanbao Meng","doi":"10.1016/j.molstruc.2025.142134","DOIUrl":"10.1016/j.molstruc.2025.142134","url":null,"abstract":"<div><div>A series of cholesterol-based graphene oxide liquid crystals (GOLCs) were synthesized in a hydrogen bond self-assembly process by use of graphene oxide, a chiral liquid crystal cholesteryl piperidine-2-carboxylate and a crosslinking liquid crystal [1,1′-biphenyl]-4,4′-diyl bis(6-methoxynicotinate). The chemical structure, liquid-crystalline behavior and ferroelectric property of the GOLCs were investigated by various scientific instruments and methods, and the effects of different liquid crystal constituent content on the liquid-crystalline behavior and ferroelectric property were investigated. All the GOLCs showed chiral smectic C phase. The temperature of melting point and mesophase-isotropic phase transition increased with the decrease of chiral liquid crystal content and the increase of crosslinking liquid crystal content for these GOLCs. With the increasing concentration of chiral liquid crystal compounds in the GOLCs, the ferroelectric parameters including saturation polarization and remanent polarization initially exhibited an upward trend before subsequently declining. This phenomenon can be attributed to the varied chiral, rigid, and polar characteristics of the different liquid crystal compounds. These GOLCs demonstrated the highest saturation polarization and remanent polarization values reaching 0.6 and 0.3 μC/cm², respectively, which indicates superior ferroelectric performance.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142134"},"PeriodicalIF":4.0,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143704639","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":"Diverse synthetic approaches to 3-arylmethylidene- and bis-3,5-arylmethylidene-N-benzylpiperidin-4-ones with thiophene scaffolds: The comparative experimental study","authors":"Zita Tokárová ,&nbsp;Natália Kabaňová ,&nbsp;Júlia Korcová ,&nbsp;Lenka Gallová ,&nbsp;Kamil Tokár ,&nbsp;Daniel Végh","doi":"10.1016/j.molstruc.2025.142133","DOIUrl":"10.1016/j.molstruc.2025.142133","url":null,"abstract":"<div><div>As one of the most active compounds, the mono-substituted 3-arylmethylidene-<em>N</em>-benzylpiperidin-4-ones were found to possess similar acetylcholinesterase (AChE) inhibitory activity as the drug donepezil. Nevertheless, since their discovery, their investigation in pharmaceutical sciences remains undeveloped, probably because of their synthetic unavailability. On the other hand, their bis-substituted analogues – chalcones/dienones - exhibit structural similarity to curcumin and their preparation represents an easy and well-known process. Accordingly, our research efforts are concerned with investigations of synthetic approaches towards the <em>N</em>-benzylpiperidon-4-one-based monoenoes <strong>4a</strong>-<strong>6a</strong> in comparison with the synthesis of their bis-substituted counterparts <strong>4b</strong>-<strong>6b</strong>. Both, either the synthesis of monosubstituted derivatives or bis-substituted chalcones are with importance in drug design. The substitution pattern of <em>N</em>-benzylpiperidin-4-one was realized through the thiophene- and [2,2´]bithiophene-scaffolds. Since spatial arrangement is crucial for the pharmacological effect, geometry optimizations are included.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1336 ","pages":"Article 142133"},"PeriodicalIF":4.0,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685472","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}