Journal of Molecular Structure最新文献

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Wang resin mediated unexpected greener access to 2-substituted quinazoline-4(3H)-ones and their evaluation against chorismate mutase 王氏树脂介导的 2-取代喹唑啉-4(3H)-酮的意外绿色获取及其对氯氨酸变异酶的评估
IF 4 2区 化学
Journal of Molecular Structure Pub Date : 2024-09-05 DOI: 10.1016/j.molstruc.2024.139931
{"title":"Wang resin mediated unexpected greener access to 2-substituted quinazoline-4(3H)-ones and their evaluation against chorismate mutase","authors":"","doi":"10.1016/j.molstruc.2024.139931","DOIUrl":"10.1016/j.molstruc.2024.139931","url":null,"abstract":"<div><p>In spite of reported study on <em>Mtb</em>CM inhibitory potential of 2,3-dihydroquinazolin-4(1<em>H</em>)-ones the evaluation of quinazolin-4(1<em>H</em>)-ones for the same purpose remained unexplored. This prompted us to synthesize and evaluate quinazolin-4(1<em>H</em>)-ones against <em>Mtb</em>CM, a pharmacological target for the identification of potential anti-tubercular agents. During our synthesis effort we observed that the use of excess of Wang-OSO<sub>3</sub>H (20% w/w) could afford quinazolin-4(1<em>H</em>)-ones as the only product <em>via</em> the corresponding 2,3-dihydro derivatives. Thus an eco-friendly synthesis of 2-substituted quinazolin-4(1<em>H</em>)-ones was achieved <em>via</em> the reaction of 2-aminobenzamide with aldehydes in the presence of Wang-OSO<sub>3</sub>H using water as the reaction media. While, recovery and reusability of Wang-OSO<sub>3</sub>H was demonstrated, the milder conditions, shorter reaction time, metal and additional oxidant-free reaction are the other features of the current methodology. Having synthesized a range of desired products in good to excellent (&gt; 80%) yield the <em>in vitro</em> testing of these compounds was performed when three of them showed &gt; 50% inhibition at 30 µM. According to the SAR analysis, the nature and type of C-2 substituent played a key role in the inhibition of <em>Mtb</em>CM. In general, an aryl or heteroaryl ring was favored over the alkyl moiety at the C-2 position. Among the aryl or heteroaryl group, the suitably substituted benzene ring or a 2-thienyl ring was preferred. The <em>in silico</em> docking of these compounds into <em>Mtb</em>CM showed their interactions with some of the critical residues such as ARG49, ARG134, LYS60, GLU109 and GLN76 and their binding orientation similar to TSA. With the IC<sub>50</sub> value 15.16 ± 0.58, 14.47 ± 0.91 and 11.43 ± 0.25 µM against <em>Mtb</em>CM, the compound <strong>3a, 3b</strong> and <strong>3c</strong> was also predicted to show favorable ADME or pharmacokinetic properties.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142232984","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 structure, DNA/protein interactions and cytotoxicity studies of tridentate ligand based Cu(II) complexes with various amine co-ligands 基于三叉配体的 Cu(II) 复合物与各种胺辅助配体的合成、晶体结构、DNA/蛋白质相互作用和细胞毒性研究
IF 4 2区 化学
Journal of Molecular Structure Pub Date : 2024-09-05 DOI: 10.1016/j.molstruc.2024.139954
{"title":"Synthesis, crystal structure, DNA/protein interactions and cytotoxicity studies of tridentate ligand based Cu(II) complexes with various amine co-ligands","authors":"","doi":"10.1016/j.molstruc.2024.139954","DOIUrl":"10.1016/j.molstruc.2024.139954","url":null,"abstract":"<div><p>The present study utilizes a tridentate ligand H<sub>2</sub>L (<strong>1</strong>) derived as a condensation product of dehydroacetic acid and 2-furoic acid hydrazide for the synthesis of a series of copper complexes, namely [Cu(L)(bipy)] (<strong>3</strong>), [Cu(L)(4,4′-Me<sub>2</sub>-bipy)] (<strong>4</strong>), [Cu(L)(6,6′-Me<sub>2</sub>-bipy)] (<strong>5</strong>), [Cu(L)(phen)] (<strong>6</strong>), [Cu(L)(2,9-Me<sub>2</sub>-phen)] (<strong>7</strong>) [Cu(L)(pyrazino[2,3]phen)] (<strong>8</strong>) [Cu(L)(2,2′-dipyridylamine)] (<strong>9</strong>) [Cu(L)(diphenylmethanamine)] (<strong>10</strong>), obtained by reacting Cu(acetate)<sub>2</sub> with the doubly deprotonated ligand and a range of co-ligand amines. All the synthesized compounds were fully structurally characterized using IR, <sup>1</sup>H NMR, HRMS and single-crystal X-ray diffraction studies. The thermal stability and decomposition pattern was investigated using TGA studies. The bio-efficacy of the developed ligand and its complexes was evaluated in anti-cancer assay against SKOV3 cell lines. Copper complexes have been extensively studied for their potential to generate anticancer properties. Most complexes comprise mixed ligands, such as N-N-chelating heterocycles like 2,2’-bipyridine (bpy) and 1,10 phenanthroline (phen), chosen for their chelating and intercalative characteristics. Complex <strong>7</strong> displayed the highest anti-cancer activity with an <em>IC<sub>50</sub></em> value of 0.8 µM compared to standard drug doxorubicin. The impact of complex <strong>7</strong> on DNA fragmentation was also assessed through agarose gel electrophoresis, which indicated that complex <strong>7</strong> promotes observable DNA fragmentation. The serum binding affinity of the complex <strong>7</strong> was also investigated against BSA and HSA protein. The strong binding affinity of complex [Cu(L)(2,9-Me2-phen)] <strong>(7)</strong> with BSA/HSA and its better stability compared to the other investigated complexes were deduced based on its biological activity. The impact of varying concentrations of complex <strong>7</strong> on BSA and HSA was investigated using absorption spectroscopy, revealing the presence of a dynamic quenching mechanism. In silico molecular dynamics and docking, approaches have been utilized to validate the empirical data derived from serum binding studies.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142173494","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 structure-activity relationships of novel biphenyl containing tetronamides with cyanobactericidal activity 具有杀蓝藻活性的新型联苯四酰胺的合成及其结构-活性关系
IF 4 2区 化学
Journal of Molecular Structure Pub Date : 2024-09-04 DOI: 10.1016/j.molstruc.2024.139848
{"title":"Synthesis and structure-activity relationships of novel biphenyl containing tetronamides with cyanobactericidal activity","authors":"","doi":"10.1016/j.molstruc.2024.139848","DOIUrl":"10.1016/j.molstruc.2024.139848","url":null,"abstract":"<div><p>Currently, cyanobacterial bloom control relies on management strategies that involve the use of algaecides. Among these, copper salts and the herbicide diuron are the most commonly used, with negative impacts on the environment. Therefore, the discovery of new, more effective and environmentally safer algaecides is greatly desirable. Recently, we reported a series of novel tetronamides featuring the biphenyl moiety, which were designed based on natural substances from the rubrolide class. Herein, we further expanded on this discovery and described the synthesis of 20 new tetronamides prepared from mucohalogenic acids, and their evaluation on the growth of the model cyanobacterium <em>Synechococcus elongatus</em>. Six compounds (<strong>17, 19, 21, 26, 29</strong>, and <strong>32</strong>) showed excellent cyanobactericidal activity, presenting an IC<sub>50</sub> of 2 μM. At a concentration of 10 μM, these compounds showed no significant inhibition of the photosynthetic electron transport chain, or impact on the growth of the model plant <em>Raphanus sativus</em>, indicating a selective action on cyanobacteria. QSAR studies shed light on the biphenyl, <em>N</em>-aryl and <em>N</em>-H moieties as crucial structural features associated to the cyanobactericidal activity of this class of compounds. In summary, our findings expanded the knowledge on the SAR of cyanobactericidal tetronamides and led to the discovery of novel biphenyl tetronamides as promising leads for the development of new algaecides.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142169428","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
Propylene carbonate synthesis routes using CO2: DFT and thermodynamic analysis 使用二氧化碳的碳酸丙烯酯合成路线:DFT 和热力学分析
IF 4 2区 化学
Journal of Molecular Structure Pub Date : 2024-09-04 DOI: 10.1016/j.molstruc.2024.139935
{"title":"Propylene carbonate synthesis routes using CO2: DFT and thermodynamic analysis","authors":"","doi":"10.1016/j.molstruc.2024.139935","DOIUrl":"10.1016/j.molstruc.2024.139935","url":null,"abstract":"<div><p>Propylene carbonate (PC) is utilized to improve performance and stability in lithium-ion batteries as an electrolyte component and as a high-performance solvent in paints, varnishes, and adhesives. It is a versatile chemical used in many different industries. It also functions as a plasticizer in polymers and a solvent in pharmaceutical and cosmetic formulations. In the current work, chemical equilibrium analyses of a number of potential processes involved in the synthesis of PC were conducted. To examine the thermodynamic viability of all five approaches, the fluctuation of <span><math><mrow><mstyle><mi>Δ</mi></mstyle><msubsup><mi>G</mi><mi>m</mi><mi>o</mi></msubsup></mrow></math></span> with temperature for the key processes of PC synthesis was investigated in a specific temperature range of 25 °C-180 °C and at 1 bar and 60 bar pressures. The heat capacity values were estimated using the Rozicka-Domalski method. Benson Group-Increment Theory (BGIT) was used to evaluate the unknown <span><math><mrow><msub><mstyle><mi>Δ</mi></mstyle><mi>f</mi></msub><mi>H</mi></mrow></math></span> for a molecule. By examining the impact of temperature (25 °C-180 °C) and pressure (0–100 bars) on chemical equilibrium constant and equilibrium conversion of reactants, the main reactions of PC synthesis pathways were compared. It was discovered that the one-pot synthesis route and the o-chloropropanol and CO<sub>2</sub> approach were superior. The DFT calculations were performed to study the energy changes taking place to convert propylene, glycerol, and propylene glycol (PG) into PC. Both thermodynamic and DFT calculations proved that the PG and urea route is the least favorable for synthesizing PC.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142161993","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
Triple channel fluorescence Na-Ca-Cl-doped carbon dots for erythrosine detection in food samples and living cells 掺杂 Na-Ca-Cl 的三通道荧光碳点用于检测食品样品和活细胞中的赤藓红
IF 4 2区 化学
Journal of Molecular Structure Pub Date : 2024-09-04 DOI: 10.1016/j.molstruc.2024.139934
{"title":"Triple channel fluorescence Na-Ca-Cl-doped carbon dots for erythrosine detection in food samples and living cells","authors":"","doi":"10.1016/j.molstruc.2024.139934","DOIUrl":"10.1016/j.molstruc.2024.139934","url":null,"abstract":"<div><p>It is an ongoing and imperative need to monitor food colorants, for unsafe food is a terrifying threat to human health and economy. Here new Na-Ca-Cl-doped carbon dots (CDs) was fabricated by hydrothermal treatment of Miswak and m-phenylenediamine (mPD). The CDs were green-emitting with three distinctive emission centers, displaying a high quantum yield of 47 %. The CDs were able to assess erythrosine in the triple channels based on their fluorescence quenching by erythrosine because of the inner filter effect, displaying high sensitivity and selectivity. Also, the quantitative measurement of erythrosine utilizing the CDs was realized in food samples and in living cells with admirable fluorescence stability and appealing biocompatibility, representing the first report on exploiting CDs for erythrosine sensing in living cells. Collectively, the CDs provide a simple efficient platform for erythrosine sensing in solutions, food samples, and living cells, broadening the implements of CDs as bioprobes for food colorants.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142147584","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
Bio sensing of phenylephrine hydrochloride in medicinal samples using Carbon-based flexible 4d bimetallic ZnO nanocomposite coated Glassy Carbon Electrode 使用碳基柔性 4d 双金属氧化锌纳米复合材料涂覆玻璃碳电极对药用样品中的盐酸去氧肾上腺素进行生物传感
IF 4 2区 化学
Journal of Molecular Structure Pub Date : 2024-09-04 DOI: 10.1016/j.molstruc.2024.139710
{"title":"Bio sensing of phenylephrine hydrochloride in medicinal samples using Carbon-based flexible 4d bimetallic ZnO nanocomposite coated Glassy Carbon Electrode","authors":"","doi":"10.1016/j.molstruc.2024.139710","DOIUrl":"10.1016/j.molstruc.2024.139710","url":null,"abstract":"<div><p>Our research is about the fabrication and characterization of graphitic carbon nitride (g-C<sub>3</sub>N<sub>4</sub>) nanocomposites and explored their practical application. We fabricated these nanocomposites using a wet-impregnation method, incorporating ten wt% of various 4d metals (2mol% of Sn, Ag, Cd, In, and Sb) co-doped bimetallic ZnO. The synthesized nanocomposites were characterized using XRD, FT-IR, UV–vis, and SEM with EDS analysis. The nanocomposites exhibited an optical bandgap similar to pure g-C<sub>3</sub>N<sub>4</sub>. SEM analyses uncovered an amorphous sheet-like morphology with embedded ZnO nanoparticles on the surface. X-ray diffraction analysis confirmed the presence of g-C<sub>3</sub>N<sub>4</sub> sheets and the wurtzite crystalline pattern of the ZnO nanoparticles. These nanocomposites were not just effective, but highly efficient in Phenylephrine hydrochloride detection and quantification at glassy carbon electrode, utilizing Sb/ZnO NPs and g-C<sub>3</sub>N<sub>4</sub>. We utilized cyclic voltametric and differential pulse voltammetry techniques in our explorations. According to the pH study results, the maximum peak current was measured at a pH of 7.0. Electrochemistry involves the usage of a comparable number of protons as well as electrons. The DPV approach was used to investigate the concentration change of PPHC. Actual samples, such as serum, urine, and commercial pharmaceuticals, were evaluated using the indicated electrode, demonstrating the practical relevance of our research.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142137486","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
Rational design of fluorescent nanoparticles: From wavelength redshift to increased water solubility for stable and high-resolution imaging of latent fingerprints 荧光纳米粒子的合理设计:从波长重移到提高水溶性,实现潜在指纹的稳定和高分辨率成像
IF 4 2区 化学
Journal of Molecular Structure Pub Date : 2024-09-04 DOI: 10.1016/j.molstruc.2024.139933
{"title":"Rational design of fluorescent nanoparticles: From wavelength redshift to increased water solubility for stable and high-resolution imaging of latent fingerprints","authors":"","doi":"10.1016/j.molstruc.2024.139933","DOIUrl":"10.1016/j.molstruc.2024.139933","url":null,"abstract":"<div><p>Efficient and accurate visual identification of latent fingerprints is crucial in areas such as criminal investigation and information security. Aggregation-induced luminescence (AIE) fluorescent materials are widely used in this field because of their strong fluorescence and easy functionalization. They have attracted significant interest and emerged as a promising area since the introduction of the AIE concept. Here a new water-soluble fluorescent nanoparticle, <strong>flu-<em>p</em>-DITPA</strong>, through amphiphilic self-assembly with amphiphilic polymers <strong><em>macro</em>-CTA-mPEG<sub>2000</sub> (P1)</strong> and exhibits typical AIE properties. The core molecule, <strong><em>indo</em>-DITPA</strong>, derived from the triphenylamine backbone, was obtained through rational molecular design and theoretical calculations, and the calculated results were confirmed with experimental results. The photophysical properties of <strong><em>indo</em>-DITPA</strong> and <strong>flu-<em>p</em>-DITPA</strong> have been meticulously studied, revealing their remarkable characteristics. Taking advantage of their favorable photophysical properties, good water solubility, and biocompatibility, the researchers have devised a simple yet effective method for visualizing latent fingerprints (LFPs) with high resolution under UV light. This method enables the easy decoding of latent fingerprint information at primary, secondary, and tertiary levels. Importantly, this technique is simple, rapid, and user-friendly, marking a significant step forward in the field of forensic science and fingerprint analysis.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142161996","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 tetranuclear cyclopalladated complex using thiosemicarbazone derivative ligand: Spectral, biological and molecular docking studies 使用硫代氨基羰基衍生物配体合成四核环钯化配合物:光谱、生物学和分子对接研究
IF 4 2区 化学
Journal of Molecular Structure Pub Date : 2024-09-04 DOI: 10.1016/j.molstruc.2024.139932
{"title":"Synthesis of tetranuclear cyclopalladated complex using thiosemicarbazone derivative ligand: Spectral, biological and molecular docking studies","authors":"","doi":"10.1016/j.molstruc.2024.139932","DOIUrl":"10.1016/j.molstruc.2024.139932","url":null,"abstract":"<div><p>New tetranuclear Palladium(II) complex, (Pd-(OMe)-TSC)<sub>4</sub>, has been successfully synthesized from the reaction of potassium tetrachloridopalladate (II) salt (K<sub>2</sub>[PdCl<sub>4</sub>]) with methoxy‑functionalized thiosemicarbazone ligand, OMe-TSC, and characterized using various spectroscopic techniques such as FT-IR, UV–Vis, <sup>1</sup>H NMR, <sup>13</sup>C NMR, <sup>1</sup>H-<sup>1</sup>H COSY, <sup>13</sup>C-APT, <sup>1</sup>H-<sup>13</sup>C HMQC, elemental analyses and high-resolution mass spectroscopy. The <em>in-vitro</em> anticancer activity was investigated by using MTT test in breast cancer cells (MCF-7 cell line). Anticancer activity of the complex was higher than ligand and the results inferred that the complex showed comparable activitiy with <em>cis</em>-platin. Furthermore, fluorescence and UV–Vis spectroscopies had been used to investigate the binding interaction of the synthesized samples with Bovine Serum Albumin (BSA). Three different drugs namely, Warfarin, Ibuprofen, and Digoxin, were employed to study the competitive bindings to different sites on BSA. The obtained results demonstrated that the binding sites were mainly located within site I and II of BSA for the (Pd-(OMe)-TSC)<sub>4</sub> complex and (OMe)-TSC ligand, respectively. In addition, the suggested structures of ligand and complex have been optimized by semi-emprical method and the aforementioned results of BSA interaction were supported by molecular docking and molecular dynamics calculations. Also, The free binding energies of -4.16 kcal/mol and -5.80 kcal/mol were calculated for the interaction of the ligand and complex with SARS-CoV-2, respectively, which indicated the interaction is a spontaneous process and is a evidence for antiviral potential of (Pd-(OMe)-TSC)<sub>4</sub> complex.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0022286024024414/pdfft?md5=5ab1d3a7554177554d46ee45b4d2729c&pid=1-s2.0-S0022286024024414-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142161994","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}
引用次数: 0
Flexible green synthesis of 2-benzyl-3‑hydroxy-1H-pyrazolo([1,2-b]phthalazine and [1,2-a]pyridazine)‑dione derivatives using CuI@KSF nanocatalyst under solvent-free conditions 在无溶剂条件下使用 CuI@KSF 纳米催化剂灵活地绿色合成 2-苄基-3-羟基-1H-吡唑([1,2-b]酞嗪和[1,2-a]哒嗪)-二酮衍生物
IF 4 2区 化学
Journal of Molecular Structure Pub Date : 2024-09-04 DOI: 10.1016/j.molstruc.2024.139813
{"title":"Flexible green synthesis of 2-benzyl-3‑hydroxy-1H-pyrazolo([1,2-b]phthalazine and [1,2-a]pyridazine)‑dione derivatives using CuI@KSF nanocatalyst under solvent-free conditions","authors":"","doi":"10.1016/j.molstruc.2024.139813","DOIUrl":"10.1016/j.molstruc.2024.139813","url":null,"abstract":"<div><p>In the frame of research that examines the use of task CuI@KSF nanoparticles as an efficient catalyst, new <em>1H-</em>pyrazolo[1,2-b]phthalazine-5,10‑dione (HPPhD) and <em>1H-</em>pyrazolo[1,2-a]pyridazine-5,8‑dione (HPPyD) derivatives were prepared. Using the four-multicomponent condensation reaction (4MCRs) of phthalic anhydride, hydrazine monohydrate, aromatic aldehydes, and ethyl 3-oxo-3-phenylpropanoate under solvent free conditions at 80 °C. This method has several advantages, including, operational, simplicity, mild conditions, and maximum product yield. To monitor the progress of the reactions, new organic salty catalysts were used. New catalysts are cheap, benign, recyclable, and environmentally friendly. In addition, they are easy to prepare and use. They also showed good catalytic activity, which in conclusion led to the synthesis of new phthalazine derivatives with good to excellent yields. The new catalysts were characterized by X-ray diffraction (XRD), Fourier transform infrared (FT-IR), thermal gravimetric analysis (TGA), and scanning electron microscopy (SEM). To check the possible effect of these compounds in anticancer therapy, two types of proteins were selected and examined through docking calculations. In the case of 1DHT as an oxidoreductase enzyme compound <strong>7e</strong> with the score of amount -8.99 represent the highest tendency toward interaction with the desired enzyme, while in the case of 6LQA by the dominance hydrophobic character, compound <strong>7c</strong> seems likely to be more efficient.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142169426","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
Isolation of sodium alginate-like polysaccharide from Padina pavonica: Optimization, characterization and antioxidant properties 从海带中分离出海藻酸钠样多糖:优化、表征和抗氧化特性
IF 4 2区 化学
Journal of Molecular Structure Pub Date : 2024-09-04 DOI: 10.1016/j.molstruc.2024.139737
{"title":"Isolation of sodium alginate-like polysaccharide from Padina pavonica: Optimization, characterization and antioxidant properties","authors":"","doi":"10.1016/j.molstruc.2024.139737","DOIUrl":"10.1016/j.molstruc.2024.139737","url":null,"abstract":"<div><p>In recent years, polysaccharides from brown algae are known to be a topic of various studies, due to their beneficial biological properties including antioxidants activities. In this work, sodium alginate was optimized, extracted, and purified from Tunisian <em>Padina pavonica</em> brown seaweed. Three independent variables were opted: Alkali/algae ratio, extraction temperature, and extraction time. The optimal conditions that were identified are alkali/algae ratio of 50:1 (v/m), extraction temperature of 50 °C, and extraction time of 300 min. An exhaustive physico-chemical characterization was performed via various methods including ATR-FTIR, NMR and thermal analysis (TGA and DSC). The M G<sup>-1</sup> ratio was estimated by deconvolution (M G<sup>-1</sup> = 1.85) indicating that NaalgPP was composed of 65 % mannuronic acid and 35 % guluronic acid. Size exclusion chromatography (SEC) determination revealed that polysaccharide extracted had an average molecular weight of 4890 kDa. The antioxidant potential was assessed through free radical scavenging assays, with the DPPH assay showing the highest activity (76.3 ± 2.3 %), followed by hydroxyl radical scavenging (70 ± 2.3 %) and β-carotene bleaching (62 ± 1.1 %). However, in the ABTS radical-scavenging system, NaalgPP exerted moderate antioxidant capacity (42 % ± 1.3 % inhibition at a concentration of 0.125 mg/ml). These results indicated that sodium alginate-like polysaccharide showed potential as a promising bio-source of antioxidants applied in pharmaceutical or in food industry.</p></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":null,"pages":null},"PeriodicalIF":4.0,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142137333","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
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