Journal of Molecular Structure最新文献_第3页

Dual-response fluorescent probe for lipid droplets and hypochlorous acid and imaging study in inflammation and atheromatous plaques 脂滴和次氯酸的双响应荧光探针以及炎症和动脉粥样斑块的成像研究

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-09-12 DOI: 10.1016/j.molstruc.2024.139994

引用次数: 0

Benzo[6,7]cyclohepta[1,2-d]pyrazolo[1,5-a]pyrimidines: Regioselective synthesis of a Novel Ring System, DFT-based NMR prediction, local reactivity indexes, and MEP analysis

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-09-12 DOI: 10.1016/j.molstruc.2024.140030

{"title":"Benzo[6,7]cyclohepta[1,2-d]pyrazolo[1,5-a]pyrimidines: Regioselective synthesis of a Novel Ring System, DFT-based NMR prediction, local reactivity indexes, and MEP analysis","authors":"","doi":"10.1016/j.molstruc.2024.140030","DOIUrl":"10.1016/j.molstruc.2024.140030","url":null,"abstract":"<div>Novel benzo[6,7]cyclohepta[1,2-d]pyrazolo[1,5-a]pyrimidines were prepared as a new ring system utilizing a regioselective protocol. A mixture of the appropriate 3,5-diamino-1H-pyrazoles and benzosuberone-based enones in ethanolic potassium hydroxide solution was heated at reflux for 5 h to produce the novel benzosuberone-fused pyrazolo[1,5-a]pyrimidines in 87–94 % yields. Both spectral data as well as elemental analyses were used to establish the structure of the novel products. Theoretical calculation of chemical shifts of NMR spectra is a powerful tool in analyzing experimental spectra for known substrates as well as elucidating the chemical structure for unknown ones. Using the DFT-GIAO approach under the B3LYP and mPW1PW91 functions, as well as a variety of basis sets, including 6–31G(d,p), 6–31+G(d), 6–311G(d), 6–311+G(d,p), 6–311++G-(d,p), and 6–311+G(2d,p), the chemical shifts of 1H- and 13C NMR in DMSO were calculated. The results that are most similar to the experimental observations are obtained from the computation of the chemical shift values under the 6–31G(d,p) or 6–31+G(d,p) basis sets and mPW1PW91 when using the multistranded approach. By identifying the preferred regions for electrophilic and nucleophilic attack, DFT-based FMO, global descriptors, local reactivity indexes, and MEP mapping were applied at the B3LYP function using the 6–31+G(d,p) basis set to provide additional insight into the regioselectivity in the desired reaction as well as the plausible mechanism for the formation of new products.</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":"142238790","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}

引用次数: 0

Synthesis, crystal structures, characterizations and antibacterial activities for four lithium(I)-based metal organic frameworks

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-09-12 DOI: 10.1016/j.molstruc.2024.140036

{"title":"Synthesis, crystal structures, characterizations and antibacterial activities for four lithium(I)-based metal organic frameworks","authors":"","doi":"10.1016/j.molstruc.2024.140036","DOIUrl":"10.1016/j.molstruc.2024.140036","url":null,"abstract":"<div>Lithium(I)-based compounds are extensively utilized across various domains, however, their structural characteristics remain inadequately explored, which has hindered further development and application of their functionalities. Thus, the exploration of their structural intricacies is crucial for unlocking their full potential and paving the way for innovative applications in diverse fields. In this study, four Li(I)-based metal organic frameworks (MOFs), namely, [Li4(BNZ)4(H2O)4]n (1), [Li(HBNZ)]n (2), [Li(BNZ)(DPRO)]n (3), [Li2(MBNZ)2(DPRO)2]n (4), are synthesized through hydrothermal method, and structurally characterized by single crystal X-ray diffraction, powder X-ray diffraction, and IR, where BNZ, HBNZ, MBNZ and DPRO are benzoic acid, 4-hydroxybenzoic acid, 3-methoxybenzoic acid and d-proline, respectively. Crystallographic analysis reveals that all these complexes are two-dimensional layered architectures, of which 3 and 4 display a similar wave-like square grids network. The crystal structures of the complexes 1–4 are stabilized by one or more kinds of N<img>H···O, C<img>H···O, O<img>H···O, C<img>H···π, π-π interactions, and the intermolecular interactions and thermal stabilities of these complexes were also analyzed by Hirshfeld surface and thermogravimetric analysis, respectively. Moreover, these complexes show the great photoluminescence properties and antibacterial activities, exhibiting remarkable potential applications in both material and pharmaceutical science, and the necessity for continued research to promise a paradigm shift in the design and application of advanced materials.</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":"142238709","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}

引用次数: 0

A flower-like g-C3N4/CDs/Bi2WO6 hierarchical structure for enhanced photocatalytic degradation of tetracycline 用于增强四环素光催化降解的花状 g-C3N4/CDs/Bi2WO6 分层结构

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-09-12 DOI: 10.1016/j.molstruc.2024.140041

{"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>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 CBCN and VBBWO 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.</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}

引用次数: 0

Polarized ATR-FTIR studies of DPPC/DPPG lipid bilayers doped with PLL 掺入 PLL 的 DPPC/DPPG 脂质双分子层的偏振 ATR-FTIR 研究

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-09-12 DOI: 10.1016/j.molstruc.2024.140051

{"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>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.</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}

引用次数: 0

Fabrication of a novel Eu3+-functionalized Mn-MOF based on the X-type tetracarboxylate ligand for efficient temperature sensing 基于 X 型四羧酸配体制备新型 Eu3+ 功能化 Mn-MOF，用于高效温度传感

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-09-12 DOI: 10.1016/j.molstruc.2024.140031

引用次数: 0

Schiff base substituted non-peripheral symmetrical cupper, cobalt, and manganese phthalocyanines: Synthesis, design, electrochemistry, and spectroelectrochemistry 席夫碱取代的非周边对称酞菁、钴和锰：合成、设计、电化学和光谱电化学

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-09-12 DOI: 10.1016/j.molstruc.2024.139999

{"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>Novel CoII (nANTH<img>CoPc), CuII (nANTH<img>CuPc), and MnIIICl (nANTH-MnClPc) phthalocyanines were obtained by substituting the 3-(4-((1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylimino)methyl)phenoxy) Schiff base compound (nANTH<img>OH) 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) (nANTH<img>CoPc), cupper (II) (nANTH<img>CuPc), and manganese (III) (nANTH-MnClPc) 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. In-situ 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.</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}

引用次数: 0

Experimental and computational profiling of novel bis-Schiff base derivatives bearing α-naphthalene moiety as potential tyrosinase inhibitors 含有α-萘分子的新型双席夫碱衍生物作为潜在酪氨酸酶抑制剂的实验和计算分析

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-09-12 DOI: 10.1016/j.molstruc.2024.139919

{"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>A library of novel bis-Schiff base derivatives (2a-u) of α-naphthalene moiety was successfully synthesized by four step reactions. Following structural elucidation, these products were evaluated for their in vitro tyrosinase inhibitory potential. In the series, nine derivatives (2e, 2r, 2t, 2 g, 2 u, 2p, 2a, 2d, and 2 h) 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 (2e, 2r, 2t, 2 g, 2 u, 2p, 2a, 2d, and 2 h) 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 bis-Schiff bases have a high oral bioavailability, which can categorized as a unique drug candidate in future.</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}

引用次数: 0

The study on characterization of interaction between casticin and model proteins using spectroscopic and computational methodologies 利用光谱学和计算方法研究可可碱与模型蛋白质之间相互作用的特征

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-09-12 DOI: 10.1016/j.molstruc.2024.139997

{"title":"The study on characterization of interaction between casticin and model proteins using spectroscopic and computational methodologies","authors":"","doi":"10.1016/j.molstruc.2024.139997","DOIUrl":"10.1016/j.molstruc.2024.139997","url":null,"abstract":"<div>The present studies were conducted to investigate the interaction of casticin to model proteins (BSA, HSA, OVA and HEL) using fluorescence spectra, Fourier transform infrared spectra, molecular docking and molecular dynamics simulation methodologies. Our work displayed that the endogenous fluorescence intensities of BSA, HSA, OVA and HEL were quenched by various concentrations of casticin were the typical static quenching process. The binding constants (Ka) of casticin for these model proteins were in the range of 104–105 mol·L-1, with the highest affinity for HSA. On the basis of thermodynamic parameters and computational simulation studies, it was suggested that the binding force of casticin to BSA, HSA, OVA and HEL were mainly hydrogen bonds, van der Waals forces and hydrophobic interactions. The spectral results illustrated that the binding of casticin to BSA, HSA, OVA and HEL induced conformational and microenvironmental changes. Casticin could decrease the α-helix percentages of BSA, HSA and OVA, but increase that of HEL. Binding substitution studies confirmed that casticin bound to the Sudlow site I of BSA and HSA. Molecular docking predicted the binding models of casticin to BSA, HSA, OVA and HEL, followed closely by molecular dynamic simulations to assess the binding stability.</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":"142229469","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}

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Application and prospect of Cu-based metal-organic frameworks in tumor therapy 铜基金属有机框架在肿瘤治疗中的应用和前景

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-09-11 DOI: 10.1016/j.molstruc.2024.139984

引用次数: 0