Polycyclic Aromatic Compounds最新文献_第7页

Use of a New Natural Deep Eutectic Mixture for the Acceleration of Some of the Important Multi-Component Reactions 使用新型天然深共晶混合物加速某些重要的多组分反应

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-09-13 DOI: 10.1080/10406638.2023.2264452

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Synthesis, Computational, Antimicrobial, Antioxidant, and ADME Study of 2-(3,4-Dimethoxyphenyl)-4H-Chromen-4-One 2-(3,4-二甲氧基苯基)-4H-色烯-4-酮的合成、计算、抗菌、抗氧化和 ADME 研究

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-09-13 DOI: 10.1080/10406638.2023.2264454

{"title":"Synthesis, Computational, Antimicrobial, Antioxidant, and ADME Study of 2-(3,4-Dimethoxyphenyl)-4H-Chromen-4-One","authors":"","doi":"10.1080/10406638.2023.2264454","DOIUrl":"10.1080/10406638.2023.2264454","url":null,"abstract":"<div><div>The DMSO/I<sub>2</sub> mediated cyclization reaction of (<em>E</em>)-3-(3,4-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one afforded the 2-(3,4-dimethoxyphenyl)-4<em>H</em>-chromen-4-one (DMPC). DMPC was characterized by FT-IR, <sup>1</sup>H NMR, <sup>13</sup>C NMR and HRMS techniques. DMPC was screened for their <em>in vitro</em> antibacterial activity against four bacterial strains namely <em>E. coli</em>, <em>B. subtilis</em>, <em>S. aureus</em>, and <em>Streptococcus spp</em>. and antifungal activity against <em>R. oryzae</em>, <em>P. chrysogenum</em>, <em>A. niger</em>, and <em>C. albicans</em> fungal strains. The synthesized compounds exhibited significant antibacterial and antifungal properties. DMPC possesed potent antibacterial activity against <em>Streptococcus spp</em>. while the powerful antifungal action was found against <em>P. chrysogenum.</em> Besides % free radical scavenging activity was accessed using DPPH and OH assays. DMPC was found to be more active DPPH radical scavenger than OH radical. Theoretical investigation of DMPC was carried out by density functional theory (DFT) method at the B3LYP/6-311++G(d,p) level of theory. Computational investigation of molecular structure, MESP, and HOMO–LUMO was performed to study DMPC. The calculated energy gap of FMOs was found to be 4.25 eV for DMPC. In the MESP plot, the most electronegative potential region found around the oxygen atom. The theoretical and experimental NMR was correlated and correct NMR assignments have been made. Based on the physicochemical features, lipophilicity, water solubility, pharmacokinetic characteristics, and drug similarity matching investigations, the DMPC was revealed to have favorable biological qualities.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135094572","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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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Synthesis, Crystal Structure, Hirshfeld Surface Analyses and Biological Activity of Novel Cinnamide Derivatives as Neuroprotective Drugs 作为神经保护药物的新型肉桂衍生物的合成、晶体结构、Hirshfeld 表面分析和生物活性

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-09-13 DOI: 10.1080/10406638.2023.2261586

{"title":"Synthesis, Crystal Structure, Hirshfeld Surface Analyses and Biological Activity of Novel Cinnamide Derivatives as Neuroprotective Drugs","authors":"","doi":"10.1080/10406638.2023.2261586","DOIUrl":"10.1080/10406638.2023.2261586","url":null,"abstract":"<div><div>The <em>p</em>-methoxycinnamoyl group contained in the compounds extracted from <em>Scrophularia buergeriana</em>, which is a traditional medicinal herb in China, exhibits a remarkable neuroprotective effect. Based on the <em>p</em>-methoxycinnamoyl group, these two cinnamide derivatives, namely, (<em>E</em>)-3-(4-bromophenyl)-1-(4-(4-chlorobenzyl)piperazin-1-yl)prop-2-en-1-one (<strong>6a</strong>) and (<em>E</em>)-1-(4-(4-chlorobenzyl)piperazin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one (<strong>6b</strong>), were designed and synthesized. The target compounds were represented by High-resolution mass spectra, <sup>1</sup>H NMR spectra, <sup>13</sup>C NMR spectra, and single-crystal X-ray diffraction. According to the results of single-crystal X-ray diffraction, indicating that compound <strong>6a</strong> crystallizes in the monoclinic system and compound <strong>6b</strong> crystallizes in the triclinic system, and they both have a stacked-layer 3-D structure. Hirshfeld surface indicated that compounds <strong>6a</strong> and <strong>6b</strong> exist H…H, O…H, C…H, and π…π intermolecular interactions. Furthermore, their neuroprotective effects were further evaluated against glutamate-induced PC12 cell injury. These results indicate that the target compounds exhibit potent activities against glutamine-induced neurotoxicity in PC12 cells. <em>In vivo</em> experiments demonstrated that compounds <strong>6a</strong> and <strong>6b</strong> have good protective effects in high doses on bilateral common carotid artery ligation.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135245929","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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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New Hybrid Compounds from Imidazole and 1,2,3-Triazole: efficient Synthesis of Highly Substituted Imidazoles and Construction of Their Novel Hybrid Compounds by Copper-Catalyzed Click Reaction 咪唑和 1,2,3-三唑的新型杂化化合物：铜催化点击反应高效合成高取代咪唑并构建其新型杂化化合物

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-09-13 DOI: 10.1080/10406638.2023.2261595

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Synthesis, Antifungal Activity, Molecular Docking Studies, RDG Analysis, and DFT Computations on Structural Vibrational and Electronic Spectra of 3,5-Diamino-1,2,4-Triazolinium Picrate 3,5-二氨基-1,2,4-三唑啉鎓吡啶甲酸盐的合成、抗真菌活性、分子对接研究、RDG 分析以及结构振动和电子能谱的 DFT 计算

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-09-13 DOI: 10.1080/10406638.2023.2266094

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Gd2ZnMnO6/ZnO Ceramic Nanocomposites for the Cycloaddition of Carbon Dioxide, Amines, and Alkenes under Mild Conditions 在温和条件下用于二氧化碳、胺和烯的环加成的 Gd2ZnMnO6/ZnO 陶瓷纳米复合材料

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-09-13 DOI: 10.1080/10406638.2023.2266090

{"title":"Gd2ZnMnO6/ZnO Ceramic Nanocomposites for the Cycloaddition of Carbon Dioxide, Amines, and Alkenes under Mild Conditions","authors":"","doi":"10.1080/10406638.2023.2266090","DOIUrl":"10.1080/10406638.2023.2266090","url":null,"abstract":"<div><div>For the first time, Gd<sub>2</sub>ZnMnO<sub>6</sub>/ZnO ceramic nanocomposites (Gd<sub>2</sub>ZnMnO<sub>6</sub>/ZnO CNCs) were fabricated by a sol-gel auto-combustion process on the basis of a reaction between Gd, Zn and Mn nitrates and saffron as a green fuel. Gd<sub>2</sub>ZnMnO<sub>6</sub>/ZnO ceramic nanocomposites were greenly formed using saffron as a novel fuel and stabilizing agent. The morphology, phase, and anatomical purity of Gd<sub>2</sub>ZnMnO<sub>6</sub>/ZnO ceramic nanocomposites could be arranged by quantity and type of fuel, temperature, and reaction period. The specimens were explored by various microscopic and spectroscopic approaches. The uncontrolled release of carbon dioxide (CO<sub>2</sub>) by industrial processes that acidify the oceans and warm the planet has prompted scientists to try different methods to capture CO<sub>2</sub> directly from waste water sources. The fabrication of green nanocatalysts with chemical modifications to create value-added products has many benefits. Considering the morphology of Gd<sub>2</sub>ZnMnO<sub>6</sub>/ZnO, an appropriate exteriorlayer for CO<sub>2</sub> imbibition was created in all catalystsites. Findings disclosed that Gd<sub>2</sub>ZnMnO<sub>6</sub>/ZnO positively affected the fabrication yield of 3-aryl-2-oxazolidinones by carbon dioxide, olefins, and anilines. The product was obtained with an excellent yield of 98%. This high yield was obtained in very mild conditions, such as a pressure of 2.5 atm of carbon dioxide at 80 °C for 3 h. The technique enjoyed profitable performance and forbearance of functional groups. The retrievable catalyst was recycled up to ten times for synthesis of 3-aryl-2-oxazolidinones without significant loss in its activity.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135887919","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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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QSPR Analysis of Some Important Drugs Used in Heart Attack Treatment via Degree-Based Topological Indices and Regression Models 通过基于度的拓扑指标和回归模型对用于心脏病治疗的一些重要药物进行 QSPR 分析

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-09-13 DOI: 10.1080/10406638.2023.2262697

{"title":"QSPR Analysis of Some Important Drugs Used in Heart Attack Treatment via Degree-Based Topological Indices and Regression Models","authors":"","doi":"10.1080/10406638.2023.2262697","DOIUrl":"10.1080/10406638.2023.2262697","url":null,"abstract":"<div><div>Degree-based topological indices are very useful tools to model and characterize the molecular structure of drugs in order to predict their physicochemical properties without going into laborious and time-consuming laboratory experiments. These indices are numerical descriptors derived for the molecular structures using the principles of graph theory. Degree-based topological indices play a vital role in the QSPR analysis of heart attack drugs by providing molecular descriptors to predict their properties. The main goal of this paper is to compute six degree-based topological indices and a regression model for seven heart attack drugs. These drugs are nitroglycerin, clopidogrel, beta-blockers (metoprolol), ACE inhibitors (lisinopril), statins (atorvastatin), (ARBs) losartan, and beta-adrenergic blockers (propranolol). Regression analysis and degree-based indices correlate with various physicochemical properties related to drug activities, such as molecular weight, complexity, melting point, and boiling point. Correlations provide insights into how the molecular structure influences these properties, helping design and optimize new drugs. In the results, various statistical parameters are used to analyze heart attack drugs.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136014085","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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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Acidic Ionic Liquids in Ultrasonic Irradiation Conditions Promote the Nucleophilic Addition to Chalcone Derivatives 超声辐照条件下的酸性离子液体促进查耳酮衍生物的亲核加成

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-09-13 DOI: 10.1080/10406638.2023.2259572

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Microwave Hantzsch Synthesis of Quinolinyl-Dihydropyridines Supported by Cs-BNT Catalyst and DFT Investigations Cs-BNT 催化剂支持的喹啉基二氢吡啶的微波汉兹合成及 DFT 研究

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-09-13 DOI: 10.1080/10406638.2023.2265025

{"title":"Microwave Hantzsch Synthesis of Quinolinyl-Dihydropyridines Supported by Cs-BNT Catalyst and DFT Investigations","authors":"","doi":"10.1080/10406638.2023.2265025","DOIUrl":"10.1080/10406638.2023.2265025","url":null,"abstract":"<div><div>A novel catalyst of cesium-loaded boron nitride (Cs-BNT) was synthesized by stirring the materials at room temperature and was subsequently characterized by the spectroscopic techniques SEM, SEM-EDX, SEM-Mapping, TEM, Brunauer–Emmett–Teller (BET), DSC-TGA, Fourier transform infrared spectroscopy (FT-IR), and Raman spectrum. Furthermore, the catalyst of CsBN layer theoretically analyzed. The microwave method by Cs-BNT was used to synthesize novel heterocyclic quinoline-bearing dihydropyridines <strong>5a-l</strong> and subsequently characterized using FT-IR, <sup>1</sup>H NMR, <sup>13</sup>C NMR, and mass spectrometry. An efficient, recyclable property of the catalyst was recognized, and it was observed that it could show more than five times efficiency in reusability without significant loss of its catalytic activity. The compound diethyl-6-amino-5-cyano-1-(4-fluorophenyl)-4-(2-methoxyquinolin-3-yl)-1,4-dihydropyridine-2,3-dicarboxylate hit compound revealed E<sub>HOMO-</sub>E<sub>LUMO</sub> as 4.00 eV indicating high stability of the molecule. The band structure, geometry, DOS, PDOS and Mulliken population based on DFT studies complemented the experimental results.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135096549","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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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Structure, Frontier Molecular Orbitals, MEP, Charge Analysis, and NLO Study of 2,4-, 2,5-, and 2,6-Dimethylanilines Using DFT 利用 DFT 对 2,4-、2,5- 和 2,6-Dimethylanilines 进行结构、前沿分子轨道、MEP、电荷分析和 NLO 研究

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-09-13 DOI: 10.1080/10406638.2023.2261591

{"title":"Structure, Frontier Molecular Orbitals, MEP, Charge Analysis, and NLO Study of 2,4-, 2,5-, and 2,6-Dimethylanilines Using DFT","authors":"","doi":"10.1080/10406638.2023.2261591","DOIUrl":"10.1080/10406638.2023.2261591","url":null,"abstract":"<div><div>This study includes the evaluation of most stable structure, frontier molecular orbitals, molecular electrostatic potential (MEP), and nonlinear optical (NLO) parameters of 2,4-dimethylaniline (2,4DMA), 2,5-dimethylaniline (2,5DMA), and 2,6-dimethylaniline (2,6DMA) using density functional theory (DFT) employing B3LYP functional with 6-311++G(d,p) basis set. HOMO-LUMO energies, band gap energies, and global reactivity descriptors were obtained from the optimized structures. The band gap energy was determined as 3.7865, 3.9348, and 3.9443 eV for 2,4DMA, 25DMA, and 2,6DMA, respectively. The reactive sites of the molecules were obtained from the molecular electrostatic potential energy. The NLO parameters such as dipole moment, polarizability, and hyperpolarizability have been investigated for the title molecules. The investigated dipole moment and first-order hyperpolarizability values are higher than the prototypical value of urea and show good NLO behavior. The NMR chemical shifts, electronic absorption spectra, and charge distribution of atoms were calculated theoretically. Furthermore, thermodynamic and rotational constants were also calculated.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135536334","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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