Polycyclic Aromatic Compounds最新文献

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DFT, Molecular Docking, Molecular Dynamics Simulation, and Hirshfeld Surface Analysis of 2-Phenylthioaniline 2-Phenylthioaniline 的 DFT、分子对接、分子动力学模拟和 Hirshfeld 表面分析

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2024-10-20 DOI: 10.1080/10406638.2023.2270128

Utilizing NMR (¹H-NMR and ¹³C-NMR), FT-IR, UV-Visible, and quantum chemical approaches by using the DFT technique, experiments on 2-phenylthioanline were carried out. The B3LYP method and the 6-311++G(d,p) basis set were used to optimize the molecular structure and vibrational modes. The ideal binding parameters match up well with the experimental binding parameters. VEDA successfully finished the assignments concerning the distribution of potential energy. The GIAO method was used to calculate shifts in the ¹H-NMR and ¹³C-NMR, and the outcomes were compared to experimental spectra. The TDDFT approach and the CPCM solvent model were used to examine electronic properties such as UV-Vis (in the gas phase, methanol, Acetone, and DCM), and the results were compared to experimental UV-Vis spectra. The HOMO/LUMO energy values provide sufficient proof of such. Molecular docking and dynamic simulations were carried out with a 2HI4 protein target and gave the best result among the three proteins.

利用核磁共振（1H-NMR 和 13C-NMR）、傅立叶变换红外光谱、紫外-可见光谱以及 DFT 技术的量子化学方法，对 2-苯基硫氨酸进行了实验。实验采用 B3LYP 方法和 6-311++G(d,p) 基集对分子结构和振动模式进行了优化。理想的结合参数与实验结合参数非常吻合。VEDA 成功地完成了有关势能分布的赋值。利用 GIAO 方法计算了 1H-NMR 和 13C-NMR 的位移，并将结果与实验光谱进行了比较。利用 TDDFT 方法和 CPCM 溶剂模型研究了 UV-Vis 等电子特性（在气相、甲醇、丙酮和 DCM 中），并将结果与实验 UV-Vis 光谱进行了比较。HOMO/LUMO 能值充分证明了这一点。以 2HI4 蛋白质为目标进行了分子对接和动态模拟，结果在三种蛋白质中最好。

引用次数: 0

A Novel Approach to Investigate Sadhana and PI Indices 调查 Sadhana 和 PI 指数的新方法

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2024-09-13 DOI: 10.1080/10406638.2023.2259566

A topological index is a number used in QSAR and QSPR research to assess the structural properties of a graph. The Sadhana and PI, polynomial-based topological indices, have been intensively explored in the study of chemical graph theory since a few years ago. These indices are computed using their related polynomials, however, in this study, we use an instantaneous and revolutionary approach to compute these indices for hexagonal boron nitride graphs and carbon nanotube structures.

拓扑指数是 QSAR 和 QSPR 研究中用来评估图形结构特性的数字。自几年前以来，基于多项式的拓扑指数 Sadhana 和 PI 在化学图论研究中得到了深入探讨。然而，在本研究中，我们采用了一种革命性的瞬时方法来计算六方氮化硼图和碳纳米管结构的这些指数。

引用次数: 0

Recent Development in Visible-Light Assisted, Photocatalyst Free Carbon-Heteroatom Bond Formation: review 可见光辅助、无光催化剂碳-杂原子键形成的最新进展：综述

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2024-09-13 DOI: 10.1080/10406638.2023.2263609

A gradual increase in the development of novel, mild, and highly proficient strategies for the synthesis of medicinally and synthetically important organic scaffolds remains a prominent goal in synthetic chemistry. Since the last decade, researchers and chemists have been paying attention to developing visible light-catalyzed organic transformations, this review focuses on green methodologies, particularly on the involvement of light for efficacious synthesis. Visible light has been utilized for asymmetric synthesis, multi-component reactions, aerobic oxidation, superoxide generation, synthesis of spiro moieties, stereoselective synthesis, etc. The advantages and boundaries of visible light in organic transformations have been well demonstrated, along with several representative examples.

开发新型、温和、高效的策略来合成具有重要药用和合成价值的有机支架仍然是合成化学领域的一个突出目标。自过去十年以来，研究人员和化学家一直在关注开发可见光催化的有机转化，本综述重点关注绿色方法，尤其是光在高效合成中的应用。可见光已被用于不对称合成、多组分反应、有氧氧化、超氧化物生成、螺族合成、立体选择性合成等。可见光在有机转化中的优势和界限已经通过几个具有代表性的例子得到了很好的证明。

引用次数: 0

(Betaine: Citric Acid: H2O) a Natural Deep Eutectic Solvent (NaDES)-Mediated Efficient and Green Synthesis of 4-Benzylidene Isoxazol-5-one Derivatives (甜菜碱：柠檬酸：水）天然深共晶溶剂 (NaDES) 促进了 4-亚苄基异恶唑-5-酮衍生物的高效绿色合成

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2024-09-13 DOI: 10.1080/10406638.2023.2261594

A biodegradable catalyst based on natural deep eutectic solvents (NaDESs) designed from Betaine and natural acids (Betaine: Citric Acid: H2O) with a molar ratio of (1:1.5:1) has been utilized in one-pot multi-component reaction for the synthesis of Isoxazol-5-ones derivatives in a mild, green and efficient manner. The reaction was carried out under different conditions that are, at 40⁰C, ultrasonic and microwave. The developed method provided many advantages, including an excellent yield of up to 98% in a shorter reaction time, avoiding the use of toxic solvents and an easy handling process. Additionally, the use of NaDESs enabled the conservation of resources due to their simple preparation. The developed process adheres to the requirements of green chemistry by employing a bio-sourced and recyclable catalyst.

一种基于天然深共晶溶剂（NaDESs）的可生物降解催化剂，由甜菜碱和天然酸（甜菜碱：柠檬酸：H2O）设计而成，摩尔比为（1:1.5:1），被用于一锅多组分反应，以温和、绿色和高效的方式合成异恶唑-5-酮衍生物。反应在不同条件下进行，包括 400℃、超声波和微波。所开发的方法具有许多优点，包括在较短的反应时间内获得高达 98% 的高产率，避免了有毒溶剂的使用，以及操作过程简便。此外，由于制备简单，使用 NaDES 可以节约资源。所开发的工艺采用了生物来源和可回收的催化剂，符合绿色化学的要求。

引用次数: 0

Meso-Meso and β-Meso Imine-Bridged Thien-2-yl Porphyrin Dyads: Synthesis, Spectral and Electrochemical Investigations 中-介-亚胺和 β-介-亚胺桥接噻吩-2-基卟啉二元化合物：合成、光谱和电化学研究

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2024-09-13 DOI: 10.1080/10406638.2023.2261588

Imine-bridged meso-meso and β-meso unsymmetrical thien-2-yl porphyrin dyads were synthesized by condensation of meso- and β-formyl derivatives of 5,10,15,20-tetrakis(3-methylthien-2-yl)porphyrinato nickel (II), Ni3MeThP with 5-(5-Aminothien-2-yl)-10,15,20-triphenylporphyrinato nickel(II), Ni5AThPP in the presence of lanthanum(III)triflate catalyst in toluene at 120 °C for 8 h. The structural, photophysical, and redox properties were investigated by ¹H NMR, UV/Vis spectral, and electrochemical analysis. The near coplanarity of the linker thien-2-yl group with the central porphyrin π-system, which can influence the electron delocalization of these molecules, is explained using electronic spectroscopy and cyclic voltammetry. The stronger electronic interaction between the two porphyrin units and the increased nonplanarity of the macrocycle brought about by the β-meso imine bridging is indicated by the larger shift of redox potentials in the dyad-2 as compared to the dyad-1 system. The results of the present investigation reveal that the two distinct porphyrin units in dyads interact via their near planar thien-2-yl linker.

通过缩合 5,10,15,20-四(3-甲基噻吩-2-基)卟啉镍(II)的介-和 β-甲酰基衍生物，合成了亚胺桥键的介-介-和 β-介-不对称噻吩-2-基卟啉二元体、Ni3MeThP 与 5-(5-氨基噻吩-2-基)-10,15,20-三苯基卟啉镍(II)，Ni5AThPP 在三酸镧催化剂存在下，于 120 ℃ 的甲苯中反应 8 小时。通过 1H NMR、UV/Vis 光谱和电化学分析研究了该化合物的结构、光物理和氧化还原特性。链接噻吩-2-基团与中心卟啉 π-系统的共面性很接近，这可能会影响这些分子的电子析出，电子光谱学和循环伏安法解释了这一点。两个卟啉单元之间更强的电子相互作用，以及β-介质亚胺桥接所带来的大循环非平面性的增加，可以从二元-2 与二元-1 体系相比较大的氧化还原电位偏移中看出来。本研究的结果表明，二联体中两个不同的卟啉单元通过其近平面的噻吩-2-基连接体相互作用。

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引用次数: 0

Extremal Cata-Condensed Benzenoids with Two Full-Hexagons with Respect to the Mostar indices 相对于莫斯塔尔指数，具有两个全六角形的极值卡塔缩合苯并呋喃

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2024-09-13 DOI: 10.1080/10406638.2023.2266182

The Mostar index

M o (G)

is the sum of absolute values of the differences between

n_{u} (e)

and

n_{v} (e)

over all edges

e = u v

of G, where

n_{u} (e)

and

n_{v} (e)

are the number of vertices of G lying closer to vertex u than to vertex v and the number of vertices of G lying closer to vertex v than to vertex u, respectively. In this article, for given cata-condensed hexagonal systems with p hexagons, which have exactly two full-hexagons, we determine the extremal hexagonal system with the greatest Mostar index, and the corresponding formula of Mostar index is given.

莫斯塔尔指数 Mo(G)是 G 的所有边 e=uv 上 nu(e)和 nv(e)之差的绝对值之和，其中 nu(e)和 nv(e)分别是 G 中靠近顶点 u 而不是顶点 v 的顶点数，以及 G 中靠近顶点 v 而不是顶点 u 的顶点数。本文针对具有 p 个六边形且恰好有两个全六边形的卡塔缩合六边形系统，确定了莫斯塔尔指数最大的极值六边形系统，并给出了相应的莫斯塔尔指数公式。

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引用次数: 0

Chalcones as Anti-Infective Agents for Effective Management of Tuberculosis 查耳酮作为抗感染药剂有效治疗结核病

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2024-09-13 DOI: 10.1080/10406638.2023.2261593

After the pandemic COVID-19, global health agencies remind us that tuberculosis is the deadliest infectious disease worldwide. As per WHO reports, approximately ten million people are infected with tuberculosis every year. Only a small portion of global cases receive imperative life-saving medicines. Even in the face of enduring efforts in the discovery of effective management of tuberculosis, the disease remains to affect millions of patients worldwide, with a high rate of morbidity and mortality. Considering the low treatment success, high drug treatment failure, and resistance to existing antituberculosis drugs, there is an urgency for the development of new chemical entities as antituberculosis agents. The development of resistance in tuberculosis (TB) patients to the medications used to treat and prevent the disease presents a significant challenge worldwide. Extensive research confines the molecules to counteract this disease has led to identifying many inhibitory pharmacophores. A wide range of compounds has been screened to find a novel ideal drug candidate for curing tuberculosis. Chalcone and its derivatives are considered precursors of flavonoids and isoflavonoids and display a diverse array of reported pharmacological activities including anti-inflammatory and antituberculosis activities. As this field continues to evolve, these molecules present further opportunities for understanding the mechanism of antituberculosis action and the treatment of MDR. Here, we summarize the impact of chalcone derivatives in tuberculosis treatment. The current statuses of various synthetic chalcone-based approaches for tuberculosis treatment are systematically reviewed here.

在 COVID-19 大流行之后，全球卫生机构提醒我们，结核病是全球最致命的传染病。根据世卫组织的报告，每年约有一千万人感染结核病。在全球病例中，只有一小部分获得了必要的救命药物。尽管人们一直在努力探索结核病的有效治疗方法，但该疾病仍然影响着全球数百万患者，发病率和死亡率居高不下。考虑到治疗成功率低、药物治疗失败率高以及对现有抗结核药物的耐药性，开发新的化学实体作为抗结核药物迫在眉睫。结核病（TB）患者对用于治疗和预防该疾病的药物产生抗药性，这在全球范围内都是一个重大挑战。对抗击这种疾病的分子进行广泛研究后，发现了许多具有抑制作用的药效团。为了找到治疗结核病的新型理想候选药物，已经对多种化合物进行了筛选。查耳酮及其衍生物被认为是类黄酮和异黄酮的前体，具有多种多样的药理活性，包括抗炎和抗结核活性。随着这一领域的不断发展，这些分子为了解抗结核作用机制和治疗 MDR 提供了更多机会。在此，我们总结了查尔酮衍生物在结核病治疗中的影响。本文系统地综述了各种基于合成查尔酮的结核病治疗方法的现状。

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引用次数: 0

Coumarin-Piperazine Tethered 1,2,3-Triazoles: EGFR Targeting Anti-Breast Cancer Evaluation and Molecular Docking Studies 香豆素-哌嗪系 1,2,3-三唑类化合物：表皮生长因子受体靶向抗乳腺癌评估和分子对接研究

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2024-09-13 DOI: 10.1080/10406638.2023.2265026

We synthesized a new series of coumarin-piperazine 1,2,3-triazole hybrids (7a–7n) and screened for their in vitro anti-breast cancer activity against MCF-7, MDA-MB-468, and MDA-MB-231 cancer cell lines. The results revealed that compound 7f showed superior activity against all cell lines than the standard drug 5-fluorouracil. As well, compounds 7e, 7h, and 7k showed greater activity against MCF-7 than the positive control. Furthermore, 7f and 7h showed higher potency in inhibiting tyrosine kinase epidermal growth factor receptor (EGFR) than the standard drug erlotinib. Finally, in silico molecular docking studies on EGFR (PDB ID-4HJO) revealed that compounds 7e, 7f, 7h, and 7k possess good binding energies and inhibition constants as compared to erlotinib.

我们合成了一系列新的香豆素-哌嗪-1,2,3-三唑杂化物（7a-7n），并筛选了它们对 MCF-7、MDA-MB-468 和 MDA-MB-231 癌细胞株的体外抗乳腺癌活性。结果显示，化合物 7f 对所有细胞株的活性都优于标准药物 5-氟尿嘧啶。此外，化合物 7e、7h 和 7k 对 MCF-7 的活性也高于阳性对照。此外，7f 和 7h 在抑制酪氨酸激酶表皮生长因子受体（EGFR）方面的效力高于标准药物厄洛替尼。最后，对表皮生长因子受体（EGFR）（PDB ID-4HJO）进行的硅学分子对接研究表明，与厄洛替尼相比，化合物 7e、7f、7h 和 7k 具有良好的结合能和抑制常数。

引用次数: 0

Structural and Photophysical Studies of Triphenylamine-Based Organic Dyes for Applications in DSSCs: Experimental and DFT Analysis 用于 DSSC 的三苯胺基有机染料的结构和光物理研究：实验和 DFT 分析

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2024-09-13 DOI: 10.1080/10406638.2023.2264450

In order to study the connection between structure of the molecular and sensitizing performance in dye-sensitized solar cells, four new organic sensitizers with donor-pi spacer-acceptor structures were designed and synthesized. The structural characterization of all dye sensitizers was investigated using FT-IR, ¹³C and ¹H NMR, CHN and UV–visible analyses. The electronic orbital transitions and optical properties were determined and discussed. (E)-2-cyano-3-(5-(3-(di-p-tolylamino)phenyl)furan-2-yl)acrylic acid (TPCA), (Z)-2-cyano-N′-((5-(3-(di-p-tolylamino)phenyl)furan-2-yl)acetohydrazide (TPCH), (E)-3-(5-(4-(bis(4-methoxyphenyl)amino)phenyl)furan-2-yl)-2-cyanoacrylic acid (MTPCA), and (Z)-N′-((5-(4-(bis(4-methoxyphenyl)amino)phenyl)furan-2-yl)methylene)-2-cyanoacetohydrazide exhibited band gaps (E_gap) in the range from 1.51 to 1.78 eV with λ_abs in the range of 486–589 nm. The dyes’ energy levels were investigated using the cyclic voltammetry technique and DFT calculations. To complement the comprehensive optical, electrochemical, and photovoltaic properties, density functional theory studies were conducted. Besides, important parameters such as open-circuit voltage, light harvesting efficiency, and band gap energy of the dye sensitizers were calculated and discussed. The theoretically calculated open-circuit voltage (V_oc) values ranged from 1.28 to 2.04 eV, while the light-harvesting efficiency (LHE) values varied from 0.11 to 0.22. Indeed, this theoretical research could guide chemists to synthesize effective dyes for DSSCs.

为了研究染料敏化太阳能电池中分子结构与敏化性能之间的联系，设计并合成了四种具有供体-π间隔物-受体结构的新型有机敏化剂。利用傅立叶变换红外光谱、13C 和 1H NMR、CHN 和紫外可见光分析法研究了所有染料敏化剂的结构特征。还确定并讨论了电子轨道跃迁和光学特性。(E)-2-氰基-3-(5-(3-(二对甲苯氨基)苯基)呋喃-2-基)丙烯酸（TPCA）、(Z)-2-氰基-N′-((5-(3-(二对甲苯氨基)苯基)呋喃-2-基)乙酰肼（TPCH）、(E)-3-(5-(4-(双(4-甲氧基苯基)氨基)苯基)呋喃-2-基)-2-氰基丙烯酸 (MTPCA) 和 (Z)-N′-((5-(4-(双(4-甲氧基苯基)氨基)苯基)呋喃-2-基)亚甲基)-2-氰基乙酰肼的带隙 (Egap) 范围为 1.51 至 1.78 eV，λabs 在 486-589 nm 范围内。利用循环伏安技术和 DFT 计算研究了染料的能级。为了补充全面的光学、电化学和光伏特性，还进行了密度泛函理论研究。此外，还计算并讨论了染料敏化剂的开路电压、光收集效率和带隙能等重要参数。理论计算得出的开路电压（Voc）值在 1.28 至 2.04 eV 之间，而光收集效率（LHE）值在 0.11 至 0.22 之间。事实上，这项理论研究可以指导化学家合成用于 DSSC 的有效染料。

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引用次数: 0

Laplacian Spectrum of Linear Generalized Phenylene-Quadrilateral Networks and Its Applications 线性广义苯四边形网络的拉普拉斯谱及其应用

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2024-09-13 DOI: 10.1080/10406638.2023.2266170

Topological indices have gained significant attention in the field of chemical graph theory. These indices offer quantitative measures that accurately represent the topology of molecular graphs, which are used to model chemical compounds. Generally, their physical properties are closely linked to the geometric structures of these compounds. In this paper, we introduce a new family of phenylene-quadrilateral networks that exhibit unique features. These studied topological structures can be seen as generalizations of the phenylenes. To analyze the generalized phenylene-quadrilateral networks, we propose a recursive method for calculating their Kirchhoff index and the number of spanning trees. This method is based on the relationship between the coefficients and roots of the characteristic polynomial.

拓扑指数在化学图论领域备受关注。这些指数提供了精确表示分子图拓扑结构的定量指标，而分子图是用来建立化合物模型的。一般来说，它们的物理特性与这些化合物的几何结构密切相关。在本文中，我们介绍了一个表现出独特特征的苯四边形网络新家族。所研究的这些拓扑结构可以看作是亚苯基的广义化。为了分析广义苯四边形网络，我们提出了一种计算其基尔霍夫指数和生成树数的递归方法。这种方法基于特征多项式的系数和根之间的关系。

引用次数: 0

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