Journal of Molecular Structure最新文献

{"title":"A novel two-dimensional nickel-based complex regulate apoptosis in SKOV3 cells by enhancing reactive oxygen species generation","authors":"","doi":"10.1016/j.molstruc.2024.140005","DOIUrl":"10.1016/j.molstruc.2024.140005","url":null,"abstract":"<div><p>Disrupting cancer cells' fragile redox balance is one of the most promising cancer therapy strategies. Ovarian malignant tumours, the most common gynecological malignant tumours, are difficult to treat. Therefore, the search for highly effective and low-toxicity drugs for ovarian cancer treatment has become an urgent challenge for scientists to break through. Based on the excellent bio-activity and anti-tumour properties of metal-organic complexes, a novel nickel-based complex with a 2D structure was synthesized in this paper. Based on the experimental results, it was found that the <strong>Ni complex</strong> up-regulated the intracellular oxidation level of ovarian cancer cells SKOV3 to generate more reactive oxygen species (ROS). This enhanced mitochondrial breakage and DNA damage, and ultimately led to ovarian tumour cell apoptosis.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142229475","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 anticancer activity of Pd(II) and Pt(II) complexes of dodecyl based dithiocarbamate ligands: Insight into the C-H∙∙∙Pt interaction using X-ray structure, DFT, Hirshfeld surface and AIM analysis","authors":"","doi":"10.1016/j.molstruc.2024.139998","DOIUrl":"10.1016/j.molstruc.2024.139998","url":null,"abstract":"<div><p>Four new homoleptic complexes bis(N-dodecyl-N-benzyl)dithiocarbamato-S,S’)M(II) (where M=palladium (<strong>1</strong>), platinum (<strong>3</strong>)) and bis(N-dodecyl-N-(2-hydroxybenzyl)dithiocarbamato-S,S’)M(II) (where M=palladium (<strong>2</strong>), platinum (<strong>4</strong>)) were synthesized and characterized using elemental analysis, FTIR and NMR spectra. The crystal structures of <strong>1</strong> and <strong>4</strong> were solved by single crystal X-ray diffraction technique. Single crystal X-ray analysis of the two of the complexes (<strong>1</strong> and <strong>4</strong>) revealed the presence of a distorted square planar coordination geometry (S₄) about the metal centre. Complex <strong>4</strong> revealed two intermolecular anagostic C-H∙∙∙Pt interactions which were characterized through a comprehensive set analysis using single crystal X-ray diffraction (experimental) and DFT, Hirshfeld surface analysis and AIM (theoretical) analysis. The electronic behavior, MEP surfaces, FMO and DOS studies of the complexes <strong>1</strong> and <strong>4</strong> were investigated employing DFT. A strong correlation has been found between both experimental and theoretical bond parameters. MTT assay was used to study the antitumor activities of <strong>1</strong>–<strong>4</strong> against MCF7 cancer cells. The results reveal that all complexes have fine anticancer activities.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142232908","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":"Tetraaza macrocyclic complexes of Cu(II), Co(III) and Ni(II) derived from template condensation of 2,6-pyridinedicarbohydrazide and 2,6-diacetylpyridine: Stability investigation and coloring properties on plastics","authors":"","doi":"10.1016/j.molstruc.2024.140021","DOIUrl":"10.1016/j.molstruc.2024.140021","url":null,"abstract":"<div><p>Completely conjugated 14-membered ring hexaaza ligand complexes of Cu(II), Co(III) and Ni(II) were synthesized by the template cyclo-condensation reaction of 2,6-diacetylpyridine and 2,6-pyridinedicarbohydrazide: [Cu(HL)Cl]·1.35H₂O (<strong>1</strong>), [Cu(HL)Br]·CH₃OH (<strong>2</strong>), [Cu(L)(H₂O)]·4H₂O (<strong>3</strong>), [Co(HL)Cl₂]·CH₃OH (<strong>4</strong>), (H₃O)[Co(H₂L)Cl₂][Co(HL)Cl₂]Cl₂·H₂O (<strong>5</strong>), [Co(HL)(SCN)₂]·CH₃OH (<strong>6</strong>)<strong>,</strong> [Ni(L)]·3H₂O (<strong>7)</strong> and (H₃O)[Ni(L)]Cl·H₂O (<strong>8</strong>). The structure of all complexes derived from this novel diprotic macrocyclic ligand H₂L (5,7-dimethyl-3,4,8,9-tetraaza-1,6(2,6)-dipyridinacyclodecaphane-4,7-diene-2,10-dione) were determined by single crystal X-ray diffraction method. The tetraaza 14-membered conjugated macrocycle is N₄-tetracoordinated to metal, adopts an essentially planar configuration and forms four fused metallocycles rings, two five-membered and two six-membered chelates. The structures of the studied complexes reveal three isomers out of three possible: with a 5-6-5-6 order of alternation of metallocycles for <strong>1</strong>–<strong>6</strong>, the 5-5-6-6 isomer in <strong>8</strong> and the coexistence of two different isomers with 5-5-6-6 and 6-6-5-5 alternation of metallocycles in <strong>7</strong>. Based on the protonation state of the macrocyclic ligand, four forms of the ligand have been registered: bis-deprotonated L²⁻ (compounds <strong>3, 7</strong> and <strong>8</strong>), monodeprotonated HL⁻ (<strong>1, 2</strong> and <strong>4</strong>), neutral H₂L (<strong>5</strong>) and for compound <strong>6</strong> tautomeric (amide → imidic acid) HL⁻ form. The organisation of crystal structures <strong>1</strong>–<strong>8</strong> depends on the nature of the metal and the composition of the solvents and outer-sphere ions, but shows clear common features for the same type of metal. The hydrolytic study demonstrated a high stability of the Co(III) and Ni(II) complexes in acidic solutions and the most thermally stable are the complexes <strong>3</strong> and <strong>7</strong> with the limit of 350 °C for Ni(II) complex. Testing of the coloring properties of the [Ni(L)] (<strong>8</strong>) complex on plastics indicates a high coloring efficiency, especially for polyamide polymers.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142229474","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":"Linking the chemical profile with the biological activities of Reaumuria alternifolia from Turkish flora","authors":"","doi":"10.1016/j.molstruc.2024.140052","DOIUrl":"10.1016/j.molstruc.2024.140052","url":null,"abstract":"<div><p>The chemical composition and <em>in vitro</em> bioactivity of five <em>Reaumuria alternifolia</em> extracts obtained using solvents of different polarities (hexane, ethyl acetate, dichloromethane, methanol, and water) were investigated. LC-MSⁿ analysis revealed the presence of phenolic acid derivatives, flavonoids, tannins, and anthocyanins as bioactive molecules in the examined plant material, the majority identified in the methanol extract. Bioactivity was evaluated <em>in vitro</em> through antioxidant, enzyme inhibitor, and cytotoxic assays. Extracts presented a significant biological potential, with the methanol extract being the most effective. The analyzed extracts showed that this readily available raw material is a rich source of phytonutrients, primarily antioxidant compounds. This research raises curiosity about the future perspective of Turkish <em>Reaumuria alternifolia</em> extracts, for the formulation of new products as nutritional supplements or improving the quality of existing products. These potential applications inspire hope for the future of natural product development and its impact on human health.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142232909","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-response fluorescent probe for lipid droplets and hypochlorous acid and imaging study in inflammation and atheromatous plaques","authors":"","doi":"10.1016/j.molstruc.2024.139994","DOIUrl":"10.1016/j.molstruc.2024.139994","url":null,"abstract":"<div><p>Simultaneously detecting two biomarkers can significantly enhance disease diagnosis accuracy and deepen our understanding of disease pathogenesis. Developing a single fluorescent probe with two independent response units for this purpose is crucial. In line with this, a novel fluorescent probe (TPA-DT-DNH) had been proposed, featuring triphenylamine and C=N groups sensitive to lipid droplets (LDs) and hypochlorous acid (HClO), respectively. Spectral results highlighted that only the co-presence of LDs and HClO could “turn-on” the fluorescence of TPA-DT-DNH, when the concentration of one substance remained constant, the fluorescence intensity linearly increased with the concentration of the other substance. The imaging results demonstrated that TPA-DT-DNH can differentiate between normal cells and cells rich in LDs when HClO was present, and can detect HClO in HeLa cells. Furthermore, dynamic changes in the inflammation process induced by LPS can be visualized in both cells and zebrafish. Additionally, significant fluorescence enhancement was observed in atheromatous plaque.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142173495","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 flower-like g-C3N4/CDs/Bi2WO6 hierarchical structure for enhanced photocatalytic degradation of tetracycline","authors":"","doi":"10.1016/j.molstruc.2024.140041","DOIUrl":"10.1016/j.molstruc.2024.140041","url":null,"abstract":"<div><p>Tetracycline (TC), as one of antibiotic emerging pollutants, has posed potential threats to ecological environment and human health because it is hardly biodegradable and prone to be accumulated in water. In this study, g-C₃N₄/CDs/Bi₂WO₆ S-scheme heterojunction with flower-like hierarchical structure was synthesized by hydrothermal method. The optimized composite demonstrates significantly enhanced photocatalytic activity with a TC degradation efficiency of 90.1% after 120 min of visible light irradiation and good reusability up to four consecutive cycles. This can be attributed to the improved light capture capability and efficient separation of photo-generated electron-hole pairs in the constructed S-scheme heterojunction. The introduced carbon dots (CDs) can be served as an efficient carrier transport highway, providing a superior photogenerated carrier separation efficiency and an expanded absorption spectrum. As a result, the strongest redox potentials of the CB_CN and VB_BWO can be retained for participating the photocatalytic reaction. Free radical capture and electron spin resonance experiments indicate that ·O₂^- and h⁺ are the principal active species in the g-C₃N₄/CDs/Bi₂WO₆ system. This work provides new strategy for the development of advanced materials in the field of photocatalytic treatment of wastewater.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142232906","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":"Polarized ATR-FTIR studies of DPPC/DPPG lipid bilayers doped with PLL","authors":"","doi":"10.1016/j.molstruc.2024.140051","DOIUrl":"10.1016/j.molstruc.2024.140051","url":null,"abstract":"<div><p>The structural characterization of lipid bilayers is crucial for understanding various biological processes and designing effective systems of drugs. Attenuated Total Reflection Fourier Transformed Infrared (ATR-FTIR) spectroscopy is a powerful technique for probing lipid membrane properties, but conventional methods face challenges in discerning molecular orientation and intermolecular interactions. The polarized ATR-FTIR spectroscopy combined with Principal Component Analysis (PCA) was used to investigate the interactions between positively charged peptide (poly-L-lysine (PLL)) and anionic lipid bilayers (dipalmitoylphosphatidylcholine/dipalmitoylphosphatidylglycerol, DPPC/DPPG). This integrated approach offers deeper insight into mutual interactions between proteins and lipids of membrane, providing a comprehensive understanding of structure of both protein and lipid bilayers components. The findings of this study shed light on the orientational order of lipid molecules in DPPC/DPPG membrane structure as well as secondary strictures of PPL peptides. It was shown that the presence of PLL peptide disrupts lipid molecule ordering within the lipid bilayer, primarily through electrostatic and H-bond interactions. The utility of polarized ATR-FTIR spectroscopy supported by PCA calculations in elucidating molecular organizations within complex membrane systems is emphasized.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142229476","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":"Fabrication of a novel Eu3+-functionalized Mn-MOF based on the X-type tetracarboxylate ligand for efficient temperature sensing","authors":"","doi":"10.1016/j.molstruc.2024.140031","DOIUrl":"10.1016/j.molstruc.2024.140031","url":null,"abstract":"<div><p>In this work, by utilizing an X-type tetracarboxylate ligand (1,2,4,5-tetrakis(4-carboxyphenyl)benzene, H₄TCPB), a novel Mn-organic framework, namely, [(CH₃CH₂)₂NH₂]₂[Mn(TCPB)(H₂O)₂] (<strong>SQNU-25</strong>, SQNU = Shangqiu Normal University), was prepared under a DEF/HAc solm. Due to the structural advantage of <strong>SQNU-25</strong>, the Ln³⁺ ions (Eu³⁺ and Gd³⁺) have been successfully introduced into the framework by post-synthetic modification. The result of the energy levels of the H₄TCPB ligand and Eu³⁺ ion shows that the H₄TCPB ligand as a chromophore can effectively sensitize Eu³⁺ ions. Moreover, the <strong>Eu@SQNU-25</strong> not only shows a typical Eu³⁺ ion red emission but also exhibits good temperature sensing in the wide temperature range (80 to 300 K).</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142232907","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":"Schiff base substituted non-peripheral symmetrical cupper, cobalt, and manganese phthalocyanines: Synthesis, design, electrochemistry, and spectroelectrochemistry","authors":"","doi":"10.1016/j.molstruc.2024.139999","DOIUrl":"10.1016/j.molstruc.2024.139999","url":null,"abstract":"<div><p>Novel Co^II (<strong>nANTH<img>CoPc</strong>), Cu^II (<strong>nANTH<img>CuPc</strong>), and Mn^IIICl (<strong>nANTH-MnClPc</strong>) phthalocyanines were obtained by substituting the 3-(4-((1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<em>H</em>-pyrazol-4-ylimino)methyl)phenoxy) Schiff base compound (<strong>nANTH<img>OH</strong>) obtained by the acid-catalyzed condensation reaction of 4-aminoantipyrine and 4-hydroxybenzaldehyde at non-peripheral positions. By using various spectroscopic techniques, (NMR, MALDI-TOF, FT-IR, and UV–Vis), the structures of green-colored phthalocyanine compounds and precursor phthalonitrile compounds were identified. The electrochemical responses of cobalt (II) (<strong>nANTH<img>CoPc</strong>), cupper (II) (<strong>nANTH<img>CuPc</strong>), and manganese (III) (<strong>nANTH-MnClPc</strong>) phthalocyanines were determined, and their redox responses were analyzed based on the different metal centers. The results indicated that using redox-active Co²⁺ and Mn³⁺ cations instead of Cu²⁺enhanced the redox richness of the complexes due to the observation of extra metal-based electron transfer reactions in addition to the Pc-based ones. <em>In-situ</em> spectroelectrochemical analyses of the complexes were used to support the peak assignments of the redox processes and the spectrum and color of the electrogenerated species during the redox reactions. Supported these redox mechanisms. Multi-electron transfer processes and distinct color changes during these processes indicate the possible usage of these complexes in various electrochemical and opto-electrochemical processes. Metal-based electron transfer reactions illustrated different spectral changes than those of the Pc-based ones, and these spectral changes significantly differed the color of the anionic and cationic species.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142173496","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":"Experimental and computational profiling of novel bis-Schiff base derivatives bearing α-naphthalene moiety as potential tyrosinase inhibitors","authors":"","doi":"10.1016/j.molstruc.2024.139919","DOIUrl":"10.1016/j.molstruc.2024.139919","url":null,"abstract":"<div><p>A library of novel <em>bis</em>-Schiff base derivatives <strong>(2a-u)</strong> of α-naphthalene moiety was successfully synthesized by four step reactions. Following structural elucidation, these products were evaluated for their <em>in vitro</em> tyrosinase inhibitory potential. In the series, nine derivatives <strong>(2e, 2r, 2t,</strong> 2 g<strong>,</strong> 2 u<strong>, 2p, 2a, 2d,</strong> and 2 h<strong>)</strong> attributed excellent inhibitory activity in the range of IC₅₀ values from 2.3 ± 1.7 to 17.6 ± 0.9 µM superior to the standard drug kojic acid. Similarly, four compounds showed significant activities near to the standard while the remaining eight compounds displayed good to moderate inhibition with IC₅₀ values from 29.3 ± 2.9 to 63.2 ± 1.1 µM. The molecular docking investigations for most active compounds (<strong>2e, 2r, 2t,</strong> 2 g<strong>,</strong> 2 u<strong>, 2p, 2a, 2d,</strong> and 2 h<strong>)</strong> form high stability in binding site of the tyrosinase active site, than standard kojic acid. Frontier molecular orbitals, such as HOMO and LUMO to show the charge transfer from molecule to biological medium and MEP map to show the chemically reactive zone appropriate for drug action, are calculated using TD-DFT. Besides, the drug-likeness prediction showed that these compounds showed a desirable property, such as high intestinal absorption, large volume of distribution, good BBB penetration, and low toxicity. These <em>bis</em>-Schiff bases have a high oral bioavailability, which can categorized as a unique drug candidate in future.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142229593","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}