Polycyclic Aromatic Compounds最新文献

On the Molecular Structure of Remdesivir Compound Applied for the Treatment of Corona Virus 论应用于治疗科罗娜病毒的雷米替韦化合物的分子结构

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-10-20 DOI: 10.1080/10406638.2023.2271647

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Computational, Reactivity, Fukui Function, Molecular Docking, and Spectroscopic Studies of a Novel (E)-1-Benzyl-3-(2-(Pyrindin-2-yl)Hydrazono)Indolin-2-One 新型 (E)-1-Benzyl-3-(2-(Pyrindin-2-yl)Hydrazono)Indolin-2-One 的计算、反应性、福井函数、分子对接和光谱研究

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-10-20 DOI: 10.1080/10406638.2023.2276241

{"title":"Computational, Reactivity, Fukui Function, Molecular Docking, and Spectroscopic Studies of a Novel (E)-1-Benzyl-3-(2-(Pyrindin-2-yl)Hydrazono)Indolin-2-One","authors":"","doi":"10.1080/10406638.2023.2276241","DOIUrl":"10.1080/10406638.2023.2276241","url":null,"abstract":"<div><div>(E)-1-benzyl-3-(2-pyridine-2-yl)hydrazono)indolin-2-one (<strong>BPHI</strong>), an aromatic moiety, were subjected to a collection of theoretical studies with the help of the Gaussian 09, GaussView 6.0, and Multiwfn-3.8 packages of software. Its molecular geometry, bond angle, and bond length are computed theoretically. Vibrational assignments and PED values are calculated theoretically and were corroborated with experimental IR spectra to gain insight and knowledge about the structural details of <strong>BPHI</strong>. The theoretical determination of the electronic transitions along with photophysical properties for various mediums (viz., gas, acetonitrile, DMSO), including HOMO and LUMO energy gap are theoretically found from time-dependent—density functional theory (TD-DFT). Interpretation of the Fukui function helps in identifying the active sites in <strong>BPHI</strong>. To study the topology of <strong>BPHI</strong>, ELF maps (electron localization function) have been utilized. Alongside, detailed analyses of RDG (reduced density gradient) as well as LOL (localized orbital locator) are also carried out. Interactions pertaining to donor and acceptor moiety in <strong>BPHI</strong> are computed through natural bond analysis. MEP analysis is used to determine the bioactive site of <strong>BPHI</strong>. 4F5S crystal structure with respect to BSA protein was used for molecular docking with the help of the CB-dock software and docked results are visualized by Molegro molecular view software.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 9","pages":"Pages 6263-6283"},"PeriodicalIF":2.4,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135678832","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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Solvent-Free Green Synthesis of New Isoquinazoline Derivatives Using Three Component Reactions of Isothiocyanates 利用异硫氰酸酯的三组分反应无溶剂绿色合成新的异喹唑啉衍生物

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-10-20 DOI: 10.1080/10406638.2023.2271114

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Synthesis, X-Ray, Hirshfeld Surface, DFT, and Molecular Docking Investigation of N-(5H-Dibenzo[a,d][7]Annulen-5-Ylidene)-2-Methylpropane-2-Sulfinamide N-(5H-二苯并[a,d][7]萘-5-亚基)-2-甲基丙烷-2-亚磺酰胺的合成、X 射线、Hirshfeld 表面、DFT 和分子对接研究

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-10-20 DOI: 10.1080/10406638.2023.2270643

{"title":"Synthesis, X-Ray, Hirshfeld Surface, DFT, and Molecular Docking Investigation of N-(5H-Dibenzo[a,d][7]Annulen-5-Ylidene)-2-Methylpropane-2-Sulfinamide","authors":"","doi":"10.1080/10406638.2023.2270643","DOIUrl":"10.1080/10406638.2023.2270643","url":null,"abstract":"<div><div>Dibenzocycloheptene antidepressants are tricyclic antidepressants (TCAs) that contain the dibenzocycloheptene moiety in their chemical structures. They are used to treat major depressive disorder, anxiety disorders, chronic pain, and addiction. Herein, we report the synthesis of a pure tricyclic antidepressant containing dibenzocycloheptene moiety named N-(5H-dibenzo[a,d][7]annulen-5-ylidene)-2-methylpropane-2-sulfinamide (<strong>3</strong>) in high chemical yield through condensing (R)-tert-butanesulfinamide with a dibenzosuberon ketone. Its structure is elucidated by employing the X-ray technique, NMR spectroscopy characterization, and DFT calculations at the B3LYP/6-31++G(d,p) level of theory. The geometrical parameters are relatively well reproduced, and the optimized and X-ray geometries are relatively well superimposed. The interconnects in the crystalline form of <strong>3</strong> were identified through the analysis of its Hirshfeld surface (HS) and fingerprint plots. The highest interatomic contacts were found between H<sup>…</sup>H of 58.2% and C.H of 30.6%. Further, the ADMET (absorption, distribution, metabolism, excretion, and toxicity) pharmacokinetics, and physicochemical properties of <strong>3</strong> were determined, which showed that <strong>3</strong> may act as a carbonic Anhydrase I inhibitor. The binding affinity of <strong>3</strong> into the binding site of carbonic Anhydrase I is investigated using a molecular docking study. It forms a stable complex into the binding site of CA I with a binding energy of −7.12 kcal/mol.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 9","pages":"Pages 5914-5926"},"PeriodicalIF":2.4,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135367285","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 and Characterization of Some New Pyridine-Carboxamide Derivatives of Potential Biological Activities 一些具有潜在生物活性的吡啶-甲酰胺新衍生物的合成与表征

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-10-20 DOI: 10.1080/10406638.2023.2270762

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Synthesis, Characterization, and Biological Evaluation of Bis(Aroyl Thiourea) Derivatives: Insights into Their Potential Applications through DFT Analysis 双（芳基硫脲）衍生物的合成、表征和生物学评估：通过 DFT 分析洞察其潜在应用

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-10-20 DOI: 10.1080/10406638.2023.2270115

{"title":"Synthesis, Characterization, and Biological Evaluation of Bis(Aroyl Thiourea) Derivatives: Insights into Their Potential Applications through DFT Analysis","authors":"","doi":"10.1080/10406638.2023.2270115","DOIUrl":"10.1080/10406638.2023.2270115","url":null,"abstract":"<div><div>This study was aimed to synthesize and characterize a series of novel bis(thiourea) compounds (<strong>1</strong>–<strong>3</strong>) featuring ortho phenylenediamine substitutions and assess their potential biological properties. A range of analytical and spectroscopic techniques, including elemental analyses, UV–visible, FT-IR, NMR, and mass, were employed to confirm successful compound synthesis. Single-crystal X-ray diffraction was utilized to validate their crystal structures. Density functional theory calculations were conducted to compare optimized molecular geometries with experimental data. Furthermore, various molecular properties were assessed, indicating the potential suitability of these compounds for nonlinear optical applications. The compounds were also evaluated for their anticancer activity against MCF-7, A549, and Vero cells, demonstrating promising results. Additionally, the antioxidant properties of these new compounds were investigated using 1,1-diphenyl-2-picrylhydrazyl in spectrophotometric analysis. Compound <strong>3</strong> displayed notable antioxidant activity, evaluated in comparison with the standard drug ascorbic acid. In summary, this research introduces a promising series of compounds with potential applications in medicine and material science, without delving into specific numerical results and computational intricacies.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 9","pages":"Pages 5768-5783"},"PeriodicalIF":2.4,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135873058","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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Topological Descriptors of Molecular Networks via Reverse Degree 通过反向度量分子网络的拓扑描述符

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-10-20 DOI: 10.1080/10406638.2023.2274473

{"title":"Topological Descriptors of Molecular Networks via Reverse Degree","authors":"","doi":"10.1080/10406638.2023.2274473","DOIUrl":"10.1080/10406638.2023.2274473","url":null,"abstract":"<div><div>Porphyrazine and tetrakis porphyrazine are organic compounds with intricate ring structures. They are made up of four indole rings that fuse together to form a larger cyclic structure. These structures have been extensively studied in physics and chemistry. They exhibit unique electronic and optical properties due to their highly conjugated systems. In several scientific domains, they are used as the building blocks for functional materials, molecular electronics, sensors, and catalysis. In order to derive a topological index from data, molecules are represented as graphs, with atoms acting as nodes and bonds acting as edges. There are many different techniques and algorithms that can be used to determine the topological index. We have used the reverse degree-based methodology for the mentioned structures. Reverse degree-based topological indices evaluate the structural complexity and stability of chemical compounds by adding the reversed atom degree sequence to their molecular networks. In this study, we calculated the reverse degree-based topological indices like the reverse redefined Zagreb indices, the reverse forgotten index, the reverse hyper-Zagreb index, the reverse Balaban index, the reverse atom bond connectivity index, the reverse geometric arithmetic index, and the reverse general Randić index for porphyrazine <span><math><mrow><mo>(</mo><mrow><msub><mrow><mi>P</mi></mrow><mi>z</mi></msub></mrow><mo>)</mo></mrow></math></span> and tetrakis porphyrazine <span><math><mrow><mo>(</mo><mi>T</mi><mrow><msub><mrow><mi>P</mi></mrow><mi>z</mi></msub></mrow><mo>)</mo></mrow></math></span> networks. This research advances our knowledge of the fundamental laws of physics and chemistry by illuminating the complex interrelationships between molecular structure, biological interactions, and chemical reactivity.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 9","pages":"Pages 6165-6187"},"PeriodicalIF":2.4,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136105961","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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Calculation of Topological Indices Based on the Distance of Polyacenes Without Edge Counting 基于聚烯距离的无边缘计数拓扑指标计算

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-10-20 DOI: 10.1080/10406638.2023.2276244

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Design, Synthesis and Biological Evaluation of 4-Hydroxy-2-Thioxo-4-Trifluoromethyl-Hexahydro-Pyrimidin-5-yl]-p-Tolyl-Methanone Derivatives as Potent Anti-Inflammatory and Antimicrobial Agents 4-Hydroxy-2-Thioxo-4-Trifluoromethyl-Hexahydro-Pyrimidin-5-yl]-p-Tolyl-Methanone Derivatives as Potent Anti-Inflammatory and Anticroicroial Agents 的设计、合成和生物学评价

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-10-20 DOI: 10.1080/10406638.2023.2276237

{"title":"Design, Synthesis and Biological Evaluation of 4-Hydroxy-2-Thioxo-4-Trifluoromethyl-Hexahydro-Pyrimidin-5-yl]-p-Tolyl-Methanone Derivatives as Potent Anti-Inflammatory and Antimicrobial Agents","authors":"","doi":"10.1080/10406638.2023.2276237","DOIUrl":"10.1080/10406638.2023.2276237","url":null,"abstract":"<div><div>A series of new 4-hydroxy-2-thioxo-4-trifluoromethyl-hexahydro-pyrimidin-5-yl]-<em>p</em>-tolyl-methanone derivatives were synthesized through one-pot three-component method using 4,4,4-trifluoro-1-<em>p</em>-tolyl-butane-1,3-dione, thiourea, and various substituted benzaldehydes. The structures of newly synthesized products were elucidated by spectroscopic studies such as IR, NMR (proton and carbon), mass spectra, and elemental analyses. The final products were screened for their antioxidant activity, anti-inflammatory activity against LPS-induced cell death in RAW 264.7 macrophage cell lines, antibacterial and antifungal activity using <em>in vitro</em> methods. The results revealed that the compounds such as <strong>10e</strong> and <strong>10i</strong> against DPPH and H<sub>2</sub>O<sub>2</sub>; <strong>10a</strong>, <strong>10e</strong>, <strong>10h,</strong> and <strong>10i</strong> against LPS induced inflammation in RAW 264.7 cell lines; <strong>10a</strong>, <strong>10b</strong>, <strong>10c</strong>, <strong>10d,</strong> and <strong>10e</strong> against all the microbial strains tested have exhibited higher content of activity <em>in vitro</em> than the rest of the title compounds when compared to the standard drugs. In overall, <strong>10a,</strong> and <strong>10e</strong> have shown the most promising activity against all the systems tested. Hence, among all the title compounds, at least a few will stand as next generation antioxidant, anti-inflammatory and antimicrobial agents in future.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 9","pages":"Pages 6198-6212"},"PeriodicalIF":2.4,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135326251","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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Embedded Nickel Complex on Naturally Biodegradable Gaur Gum: Catalytic Application for the Green Synthesis of 2-Amino-3-Cyano-7-Hydroxy-4H-Chromenes 天然可生物降解高尔胶上的嵌入式镍络合物：绿色合成 2-氨基-3-氰基-7-羟基-4H-苯的催化应用

IF 2.4 3区化学

Polycyclic Aromatic Compounds Pub Date : 2024-10-20 DOI: 10.1080/10406638.2023.2273910

{"title":"Embedded Nickel Complex on Naturally Biodegradable Gaur Gum: Catalytic Application for the Green Synthesis of 2-Amino-3-Cyano-7-Hydroxy-4H-Chromenes","authors":"","doi":"10.1080/10406638.2023.2273910","DOIUrl":"10.1080/10406638.2023.2273910","url":null,"abstract":"<div><div>This study reveals that the synthesis of a novel heterogeneous gaur gum-supported DABCO functionalized nickel(II)catalyst and its application for the synthesis of 2-amino-3-cyano-7-hydroxy-4H-chromenes. The synthesized GG@Ni(II) catalyst was characterized by FT-IR, XRD, EDX, and SEM techniques. The catalytic activities of this synthesized heterogeneous catalyst were examined in one-pot multicomponent synthesis of chromene derivatives under ultrasonic condition. A simple, benign and highly efficient ultrasound-mediated route was designed to produce chromene derivatives <em>via</em> one-pot, multicomponent reaction of aldehyde, malononitrile, and resorcinol at room temperature. The ultrasound-mediated synthetic route was studied here exhibits some remarkable advantages such as short reaction times, green reaction conditions, operational simplicity, high yields, and easy work-up and purification steps. In addition to this interestingly found that there was unnoticeable loss of reactivity when the catalyst was quantitatively recovered from the reaction medium and recycled up to five times.</div></div>","PeriodicalId":20303,"journal":{"name":"Polycyclic Aromatic Compounds","volume":"44 9","pages":"Pages 6152-6164"},"PeriodicalIF":2.4,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135813647","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