Journal of Molecular Structure最新文献_第10页

Ligand-free Ni-Cu bimetallic nanocatalyst: Laser synthesis, characterization and its high performance for borohydride assisted catalytic reduction of 4-nitrophenol 无配体镍铜双金属纳米催化剂：激光合成、表征及其在硼氢化物辅助催化还原 4-硝基苯酚中的高性能应用

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-09-03 DOI: 10.1016/j.molstruc.2024.139930

{"title":"Ligand-free Ni-Cu bimetallic nanocatalyst: Laser synthesis, characterization and its high performance for borohydride assisted catalytic reduction of 4-nitrophenol","authors":"","doi":"10.1016/j.molstruc.2024.139930","DOIUrl":"10.1016/j.molstruc.2024.139930","url":null,"abstract":"<div>In the present work, nickel and copper bimetallic nanoparticles with three different concentration ratios of 70:30, 50:50, and 30:70 were synthesized by laser ablation of Ni and Cu in deionized water. The suitability of Ni-Cu bimetallics as nanocatalysts was investigated in the catalytic reduction of pollutant 4-nitrophenol. The nanocatalysts were characterized by scanning electron microscopy (SEM), transmission electron microscopy (TEM), energy-dispersive X-ray spectroscopy (EDX), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), and ultraviolet-visible (UV–Vis) spectroscopy. The morphology using SEM and TEM indicated that Cu had an elongated or flake-like structure, whereas Ni had a quasi-spherical structure. XPS investigation has been performed to study the elemental composition and chemical states near-surface regions of the generated Ni-Cu bimetallic nanoparticles. XRD and XPS confirm high oxidation of Cu to CuO with approximately no residual Cu metal. However, the XRD patterns did not show complete Ni oxidation to NiO, confirming the presence of a Ni dopant part in the Ni-Cu samples. The behavior of the photoelectron peaks in the XPS spectra suggested that the Ni-Cu nanocomposites exhibited surface charge transfer. Pulsed laser ablation developed ligand-free Ni-Cu nanoparticles, which affected the structure and catalytic properties. The nanocatalyst for 50:50 of Ni and Cu had the highest rate constant, corresponding to the shortest time required to achieve 100 % conversion/reduction of the pollutant dye. The apparent synergistic effect between Ni and Cu is clearly dictated by the amount of Cu embedded in the nanocomposites, with this becoming a key factor in lowering the band gap energy values. Overall, the surface charge transfer rate can enhance the catalytic performance by tuning the Ni and Cu concentrations.</div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142147698","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

Exploring the binding interaction of Bis-benzimidazoles with BSA and relocation of bound drug from BSA to DNA 探索双苯并咪唑与 BSA 的结合相互作用以及结合药物从 BSA 转移到 DNA 的过程

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-09-03 DOI: 10.1016/j.molstruc.2024.139916

{"title":"Exploring the binding interaction of Bis-benzimidazoles with BSA and relocation of bound drug from BSA to DNA","authors":"","doi":"10.1016/j.molstruc.2024.139916","DOIUrl":"10.1016/j.molstruc.2024.139916","url":null,"abstract":"<div>In recent years Bis-benzimidazole derivatives have gained much research interest due to their regulatory role in biological reactions to control diseases. Therefore, probing the interaction of the bioactive derivatives with biomolecules is crucial for both physiological and pharmacological aspects. Consequently, we studied the interaction between Bis-benzimidazoles and bovine serum albumin (BSA) as model transport protein by multi-spectroscopic techniques. It was also evident that substitutions of the phenolic OH group of Hoechst-33258 by -OMe and -NEt2 group have negligible impact on the binding phenomenon with BSA. Additionally, we have shown that the bound derivatives can be successfully relocated from serum albumin to calf-thymus DNA (ct-DNA). The observed higher binding affinity of the Hoechst-33258 to ct-DNA than BSA was responsible for the relocation of dyes from BSA to DNA. The competitive displacement assay with known site markers revealed that the probable binding location of the Hoechst-33258 within the serum protein was site IB. Molecular docking study was also performed to support the experimental findings and to obtain the possible interaction of drug molecule in the protein environment. Our findings might be helpful in overcoming the challenges associated with the delivery of bis-benzimidazole derivatives.</div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142161983","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

Enhanced piezo-photocatalytic performance of ZnO/BNBT-6 heterojunction via piezoelectric effect for degradation of dye wastewater 通过压电效应提高 ZnO/BNBT-6 异质结在降解染料废水中的压电光催化性能

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-09-03 DOI: 10.1016/j.molstruc.2024.139928

{"title":"Enhanced piezo-photocatalytic performance of ZnO/BNBT-6 heterojunction via piezoelectric effect for degradation of dye wastewater","authors":"","doi":"10.1016/j.molstruc.2024.139928","DOIUrl":"10.1016/j.molstruc.2024.139928","url":null,"abstract":"<div>The combination of mechanical energy and solar energy is considered as an effective strategy to solve energy and environmental problems. Here, we prepare ZnO/(Na0.5Bi0.5)0.94Ba0.06TiO3(ZnO/BNBT-6) heterostructure, which significantly enhances the piezo-photocatalytic degradation performance by the piezoelectric effect induced under the built-in electric field. The catalytic oxidation capacity of the ZnO/BNBT-6 heterostructure was significantly improved, and the reaction rate constant can be up to 0.07335 min-1 under ultrasonic vibration and ultraviolet visible light irradiation, which is much higher than that of photocatalysis and piezocatalysis. This excellent performance occurs because a built-in polarization field is generated inside the BNBT-6 nanorod by ultrasound, which can accelerate effective separation of photogenerated e−-h+ pairs in BNBT-6 and ZnO, therefore, enhancing the activity of the heterojunction. Finally, a possible piezo-photocatalytic degradation mechanism was proposed based on the free radical trapping experiment and experimental results. This study provides a valuable reference for the design of high efficient piezo-photocatalysts.</div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142147901","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

Third order nonlinear optical properties of undoped and Bi-doped ZnO-ZrO2 nanocomposites 未掺杂和掺铒 ZnO-ZrO2 纳米复合材料的三阶非线性光学特性

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-09-03 DOI: 10.1016/j.molstruc.2024.139918

{"title":"Third order nonlinear optical properties of undoped and Bi-doped ZnO-ZrO2 nanocomposites","authors":"","doi":"10.1016/j.molstruc.2024.139918","DOIUrl":"10.1016/j.molstruc.2024.139918","url":null,"abstract":"<div>Undoped and Bi doped ZnO – ZrO2 nanocomposites (NCs) at various concentrations (5%, 7% and 9%) were synthesized using precipitation method. All samples underwent calcination at 500°C for 4 h and their structural, elemental, morphological, and optical characteristics were comprehensively investigated. The X-ray diffraction (XRD) pattern revealed a monoclinic phase due to the incorporation of Zirconium (Zr). The crystallite size of undoped, 5%, 7%, and 9% Bi-doped ZnO – ZrO2 nanocomposites were determined as 41.10 nm, 35.89 nm, 34.53 nm and 29.73 nm respectively. Field emission scanning electron microscopy (FE – SEM) and elemental dispersive study (EDS) affirmed the successful incorporation of bismuth into ZnO – ZrO2 system. Furthermore, elemental mapping confirmed the even distribution of Zn, Zr and bismuth in the prepared nanocomposites. Linear optical absorption spectra for undoped and Bi-doped samples were obtained using UV diffused reflectance spectroscopy (UV–DRS). The optical energy band gap (Eg) was calculated employing Kubelka – Munk theory exhibiting variations in the direct band gap among the synthesized nanocomposites due to Bi doping. Photoluminescence spectrum provided characteristic peaks for undoped, 5%, 7% and 9% Bi doped ZnO – ZrO2 nanocomposites.The nonlinear optical response of these samples is investigated using Z-scan technique with nano pulsed Nd: YAG laser. Compared to undoped material, the 9% Bi doped nanocomposite exhibits a robust optical limiting threshold (1.41×1012 m/W2) suggesting its potential application in laser safety devices.</div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142147627","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 and photophysical properties of 3-aryl-2-cyanoacrylamides: Design of a turn-on fluorescent probe for cyanide ion detection 3- 芳基-2-氰基丙烯酰胺的合成与光物理性质：设计用于检测氰离子的开启式荧光探针

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-09-03 DOI: 10.1016/j.molstruc.2024.139926

引用次数: 0

Evaluation of N80 Carbon Steel Corrosion in 15 wt.% HCl Using Isatin-hydrazones: A Comprehensive Approach with Chemical, Electrochemical Techniques, and DFTB Calculations 使用异铂酰肼评估 N80 碳钢在 15 wt.% HCl 中的腐蚀性：利用化学、电化学技术和 DFTB 计算的综合方法

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-09-03 DOI: 10.1016/j.molstruc.2024.139910

{"title":"Evaluation of N80 Carbon Steel Corrosion in 15 wt.% HCl Using Isatin-hydrazones: A Comprehensive Approach with Chemical, Electrochemical Techniques, and DFTB Calculations","authors":"","doi":"10.1016/j.molstruc.2024.139910","DOIUrl":"10.1016/j.molstruc.2024.139910","url":null,"abstract":"<div>The adverse effects of corrosion on industrial metals, particularly N80 carbon steel under acidic conditions, call for developing effective corrosion inhibitors. Due to their structural and electrical properties, isatine-hydrazones have emerged as possible corrosion inhibitors. This study investigates the corrosion inhibition capabilities of two specific Isatin-hydrazones, (E)-1-octyl-3-(2-(5-oxo-4,4-diphenyl)-4,5-dihydro-1H-imidazol-2-yl)hydrazono)indolin-2-one (OPHIHI) and (E)-3-(2-(5-oxo-4,4-diphenyl)-4,5-dihydro-1H-imidazol-2-yl)hydrazono)indolin-2-one (OIHIHI), on N80 carbon steel in a highly acidic medium. The study assessed the corrosion inhibition efficacy of OIHIHI and OPHIHI using both computational and experimental approaches. Weight loss measurements, potentiodynamic polarization, and electrochemical impedance spectroscopy were used in the experiments. In contrast, density functional theory (DFT), molecular dynamics (MD), and tight-binding density functional theory (DFTB) were used in the computational analyses to elucidate the interaction mechanisms between the inhibitors and metal surfaces. The experiment demonstrated that both OPHIHI and OIHIHI effectively reduce corrosion rates in a 15 wt.% HCl solution at 303 K, achieving an inhibition efficiency of 96 % and 92 %, respectively, at an optimal 5 × 10−3 mol/L concentration. These inhibitors were discovered to form protective layers on the N80 carbon steel surface, offering mixed protective qualities (cathodic and anodic protection) with a preponderance of cathodic protection against carbon steel corrosion in 15 wt.% HCl. Computational studies supported the experiment's findings by demonstrating that isatin-hydrazones' superior electronic properties enabled them to form robust covalent bonds with the Fe (110) surface. Based on these results, OPHIHI and OIHIHI could be used as corrosion inhibitors in the oil and gas industry, particularly under highly acidic conditions.</div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142173554","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 and biomedical potential of silk fiber/methylcellulose composite containing copper and zinc co-substituted hydroxyapatite for bone tissue engineering applications 含铜锌共取代羟基磷灰石的丝纤维/甲基纤维素复合材料的合成及其在骨组织工程应用中的生物医学潜力

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-09-03 DOI: 10.1016/j.molstruc.2024.139922

引用次数: 0

Molecular docking, QSAR, and simulation analyses of EGFR-targeting phytochemicals in non-small cell lung cancer 非小细胞肺癌表皮生长因子受体靶向植物化学物质的分子对接、QSAR 和模拟分析

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-09-03 DOI: 10.1016/j.molstruc.2024.139924

{"title":"Molecular docking, QSAR, and simulation analyses of EGFR-targeting phytochemicals in non-small cell lung cancer","authors":"","doi":"10.1016/j.molstruc.2024.139924","DOIUrl":"10.1016/j.molstruc.2024.139924","url":null,"abstract":"<div>Non-small cell lung carcinoma (NSCLC) is one of the prominent categories of cancer worldwide. It is primarily linked to mutations in the EGFR kinase domain, leading to being effectively controlled by specific allosteric inhibitors. However, current allosteric inhibitors have limited efficacy and potential resistance, leading to a need for alternative treatments. Therefore, this study aimed to identify phytochemicals from medicinal plants that can potentially be used as therapeutic agents that can inhibit the growth of NSCLC cells harboring the mutant EGFR kinase. A total of 4565 phytochemicals were selected from medicinal plants and screened by molecular docking, DFT calculation, ADMET analysis, QSAR analysis, molecular dynamics (MD) simulations, post simulation MM-GBSA, PCA, and DCCM analysis to find the potential compound that can inhibit the spread of lung cancer. The drug Alimta (pemetrexed disodium, CID 135410875), which is on the market today to inhibit the spread of lung cancer, was used as a control. After molecular docking, two compounds (kaempferol, CID 5280863, and epoxybergamottin, CID 9946625) showed higher binding affinity (-8.523 and -8.459 kcal/mol, respectively) and safety, and were further evaluated by MD simulations to analyze their stability. The two compounds exhibited stable interactions with the EGFR kinase protein, showing acceptable RMSD, RMSF, ligand RMSD, rGyr, MolSA, and SASA values, suggesting their potential as effective inhibitors of EGFR kinase activity. In conclusion, kaempferol (CID 5280863) and epoxybergamottin (CID 9946625) are promising phytochemicals that may inhibit the spread of NSCLC by targeting EGFR kinase.</div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142173498","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 of base-modified fluorescent furo[3,2-c]coumarin nucleosides and their photophysical studies 碱基修饰的荧光呋喃并[3,2-c]香豆素核苷的合成及其光物理研究

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-09-03 DOI: 10.1016/j.molstruc.2024.139915

{"title":"Synthesis of base-modified fluorescent furo[3,2-c]coumarin nucleosides and their photophysical studies","authors":"","doi":"10.1016/j.molstruc.2024.139915","DOIUrl":"10.1016/j.molstruc.2024.139915","url":null,"abstract":"<div>A small library of fluorescent furo[3,2-c]coumarin nucleoside analogues has been successfully synthesized via a one-pot condensation reaction of 3′,5′-di-O-acetyl-5-formyl-2′-deoxyuridine, alkyl isocyanides, and differently substituted 4-hydroxycoumarins in acetonitrile at 80 °C. Further, the synthesized compounds have been characterized by IR, 1H NMR, 13C NMR, 1H–1H COSY, 1H–13C HETCOR, 2D NOESY NMR experiments, HRMS measurements and single crystal X-ray structure analysis of compound 5-(2′'-N-(cyclohexyl)-amino-4′'H-furo[3,2-c]chromen-4-one-3′'-yl)-2′-deoxyuridine. The electronic structure of these modified nucleosides has been examined by Density Functional Theory (DFT). The synthesized nucleoside analogues exhibited a prominent emission spectrum, featuring a band around 500 nm (with excitation at 380 nm). Photophysical investigations revealed a noteworthy fluorescence intensity, along with excellent Stokes shift values (54–194 nm) and higher quantum yields (0.010–0.515) in comparison to other pyrimidine-based fluorescent nucleosides. The solvatochromic studies of 5-(2′'-N-(cyclohexyl)-amino-8′'‑chloro-4′'H-furo[3,2-c]chromen-4-one-3′'-yl)-2′-deoxyuridine determined the quantum yield (ΦF) to be 0.515 in DMSO (λabs = 388 nm). This emphasizes the potential utility of these modified nucleosides in probing the local structure and dynamics of nucleic acids. Moreover, the scalability of the synthesis protocol was effectively demonstrated by producing one of the compounds on a gram scale, exhibiting its practical viability for large-scale production.</div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142173362","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

Evaluation of Co(II) Schiff base complexes: Catalysis, theoretical and biomolecular interaction studies 评估 Co(II) 希夫碱配合物：催化、理论和生物分子相互作用研究

IF 4 2区化学

Journal of Molecular Structure Pub Date : 2024-09-03 DOI: 10.1016/j.molstruc.2024.139842

引用次数: 0