Polycyclic Aromatic Compounds最新文献

英文中文

New Chromone-Thiazolopyrimidine Hybrids as Potent TNF-α, IL-6 and PGE2 Inhibitors: Synthesis, Anti-Inflammatory Evaluation and Molecular Modeling Studies 新的铬-噻唑嘧啶杂合体作为有效的TNF-α， IL-6和PGE2抑制剂:合成，抗炎评价和分子模型研究

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2024-11-25 DOI: 10.1080/10406638.2023.2278668

Dina H. Dawood , Dalia O. Saleh , Gehad A. Abdel Jaleel , Eman S. Nossier

Inflammation is deemed to be a substantial and terrifying indicator of the advancement of diverse life‐threatening diseases. Regarding the preceding studies that assured the remarkable efficiency of chromone scaffolds and thiazolopyrimidine-based compounds as efficacious anti-inflammatory candidates, a new chromone-thiazolopyrimidine hybrid 3a–t was synthesized and investigated for their in vivo anti-inflammatory efficacy as well as their ulcerogenic effect. The majority of the examined candidates displayed a noticeable anti-inflammatory potency comparable to the standard drug (celecoxib), and interestingly, they exhibited no ulcerogenic effect. Moreover, the promising compounds 3a, 3c, 3i, and 3 l were assessed for their inhibitory properties against the production of various inflammatory mediators (TNF-α, IL-6, and PGE2). They demonstrated a noteworthy suppression efficiency on the emission of TNF-α, IL-6 and PGE2 (TNF-α level range 52.30-63.56 pg/mL, IL-6 level range 165.44–177.17 pg/mL, PGE2 level range 38.46–47.21 pg/mL) relative to celecoxib (49.77, 164.49, and 37.50 pg/mL, respectively). Additionally, the molecular docking studies for the bioactive derivatives 3a, 3c, 3i, and 3l were accomplished to determine the interaction forms inside the binding sites of the inflammatory mediators TNF-α, IL-6, and mPGES-1. The screened receptors exhibited essential binding interactions with the chromone and the 3-oxothiazolo[3,2-a]pyrimidine scaffolds. Finally, ADME investigations of the latter derivatives portended their significant oral bioavailability and GI absorption.

炎症被认为是各种威胁生命的疾病发展的重要而可怕的指标。关于先前的研究，这些研究保证了……的显著效率。

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引用次数: 0

Topological Descriptors of Crystal Carbon Graphite 晶体碳石墨的拓扑描述符

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2024-11-25 DOI: 10.1080/10406638.2023.2283197

Sohan Lal , Vijay Kumar Bhat , Sahil Sharma

Graph theory plays an important role in modeling, designing, and analyzing the structural characteristics of any molecular structure or complex network. The numerical quantities associated with a molecular structure are called topological descriptors. These descriptors are essential for understanding the topology of molecular structures and their physicochemical properties. In this paper, we study the molecular structure of crystal carbon graphite for r-level, which is one of the most well-known allotropes of carbon. Furthermore, some topological descriptors for the molecular structure of crystal carbon graphite have been computed using degree and neighborhood degree sum-based techniques. The obtained results may be used in understanding the structural characteristics and making predictions about certain physiochemical properties of crystal carbon graphite.

图论在建模、设计和分析任何分子结构或复杂网络的结构特征方面发挥着重要作用。与m…相关的数值。

引用次数: 0

Novel 1,3-Indanedione-Thiazole Hybrids as Small-Molecule SARS-COV-2 Main Protease Inhibitors With Potential anti-Coronaviral Activity 新型 1,3-茚二酮-噻唑杂环作为具有潜在抗柯那病毒活性的小分子 SARS-COV-2 主要蛋白酶抑制剂

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2024-11-25 DOI: 10.1080/10406638.2024.2318442

Thoraya A. Farghaly , Ghada S. Masaret , Hanan Gaber Abdulwahab

Since arising in 2019, COVID 19 has been causing rapidly-increasing mortality and morbidity rates across the globe. Herein, novel 1,3-indanedione-thiazole hybrids were designed and synthesized as small-molecule SARS-COV-2 Main protease (M^pro) inhibitors with potential anti-covid activity. All target compounds were screened in vitro for their ability to inhibit SARS-COV-2 M^pro. Several compounds displayed potent SARS-COV-2 M^pro inhibition at one-digit IC₅₀ values ranging from 4.3 to 9.9 µM, compared to ritonavir (IC₅₀= 2.4 µM). Moreover, antiviral assay revealed the ability of compounds 12c, 12f, and 16a to significantly inhibit the replication of SARS-COV-2 in Vero cells at EC₅₀ values of 7.79, 2.79 and 1.65 µM, respectively, relative to ritonavir (EC₅₀ = 1.72 µM). Cytotoxicity assay was also conducted. None of the tested compounds exhibited significant cytotoxicity in Vero cells showing CC₅₀ values from 171.77 to 299.96 µM and SI from 38.5 to 178.6 µM. In addition, a docking study revealed proper orientation and well-fitting of title compounds into the binding pocket of SARS-COV-2 Main protease.

COVID 19自2019年出现以来，已导致全球死亡率和发病率迅速上升。在此，研究人员设计并合成了新型 1,3-茚二酮噻唑杂...

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引用次数: 0

Multi-step Synthesis of Novel Pyrazole Derivatives as Anticancer Agents 新型吡唑类抗癌药物的多步合成

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2024-11-25 DOI: 10.1080/10406638.2023.2278664

Amita K. Vyas , Kaushik S. Lunagariya , Ranjan C. Khunt

The attractiveness of pyrazole and its derivatives is increasing because of their numerous potential pharmacological applications. A novel series of pyrazole hybrid compounds (6A–6L) has been synthesized, and all the intermediates and the final products were characterized by 1H NMR, IR, and mass spectrometry. Pyrazole derivatives were screened for their anticancer activity against the NCI-60 cell lines, and grouped into nine different subpanels. In-vitro anticancer studies of the targeted compounds showed that the compounds 6C, 6D, 6F, 6I, and 6J showed potent anticancer activity against renal cancer, ovarian cancer, melanoma, and leukemia cancer.

摘要吡唑及其衍生物由于具有许多潜在的药理应用而越来越受到人们的关注。合成了一系列新的吡唑杂化化合物(6A-6L)，并用1H NMR、IR和质谱对中间体和终产物进行了表征。筛选吡唑衍生物对NCI-60细胞株的抗癌活性，并将其分为9个不同的亚组。体外抗癌研究表明，化合物6C、6D、6F、6I和6J对肾癌、卵巢癌、黑色素瘤和白血病具有较强的抗癌活性。关键词:吡唑光谱癌症筛选NCI-60细胞系致谢作者感谢Rajkot Saurashtra大学化学系提供的化学和研究实验室设施。SHODH研究奖学金计划。作者感谢CoE-NFDD为光谱数据提供了便利。特别感谢美国国家癌症研究所/国家卫生研究院(NCI-NIH)对合成分子的抗癌测试。披露声明作者未报告潜在的利益冲突。

引用次数: 0

Molecular Engineering of Indacenodifuran-Based Non-Fullerene Acceptors for Efficient Organic Solar Cells 用于高效有机太阳能电池的茚并二呋喃基非富勒烯受体的分子工程设计

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2024-11-25 DOI: 10.1080/10406638.2023.2284801

Muzammil Hussain , Muhammad Adnan , Riaz Hussain , Zobia Irshad , Azhar Ali Haidry , Aijaz Rasool Chaudhry

Energy-efficient non-fullerene acceptors attracting great attention for developing efficient organic solar cells (OSCs). Though many materials have been developed to improve the optical and optoelectronic characteristics of OSCs, the search continues to strengthen this field further. Therefore, herein, we designed an environmentally-benign indacenodifuran-based electron acceptor molecules (MH1-MH8) by substituting various end-capped electron-withdrawing moieties (COOH, SO3H, NO2, and CN). The open-circuit-voltages, binding energy, transition energy, transition density analysis, and electron and hole reorganization energies for MH1–MH8 were computed for these materials. These designed materials MH1-MH8 have better photovoltaic, photophysical, and electrical properties than R due to their narrower bandgap (1.91 eV), higher absorption (725.56 and 785.46 nm in gas and chloroform), low-mobility of electrons (0.0033) and holes (0.0019), and lower binding energy of 0.20 eV). We have also performed a charge transfer study by establishing a donor:acceptor complex MH2:PTB7-TH, showing a great charge transformation at the donor:acceptor interface. Thus, the designed compounds (MH1-MH8) with excellent optoelectronic properties could be considered a promising and environmentally friendly option to create compelling organic solar cells.

高能效非富勒烯受体在开发高效有机太阳能电池（OSC）方面备受关注。尽管已开发出许多材料来改善有机太阳能电池的光学和光电性能，但这些材料仍有许多不足之处。

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引用次数: 0

Synthesis, Characterization, Anticancer, Pharmacokinetic, and Docking Studies of Vanillin-Benzimidazole Derivatives as Aromatase Inhibitors 香兰素-苯并咪唑衍生物作为芳香化酶抑制剂的合成、表征、抗癌、药代动力学和对接研究

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2024-11-25 DOI: 10.1080/10406638.2023.2289486

Azizah M. Malebari , Syed Nazreen , Serag Eldin I. Elbehairi , Ahmed A. Elhenawy , Antar A. Abdelhamid , Anas Alfarsi , Ali A. Shati , Esam A. Alqurashi , Mohammad Y. Alfaifi , Mohammad Salman Akhtar , Mohammad Mahboob Alam

The current work highlights the preparation and antitumor activity of new benzimidazole derivatives of the natural product vanillin as a novel aromatase inhibitor. All the newly reported hybrids were characterized using sophisticated analytical techniques like NMR, IR, and mass spectrometry. The anticancer results against five cancer cell lines exhibited compounds 6, 7, and 8 to be most sensitive with IC₅₀ in the range 0.36–8.65 μM, whereas doxorubicin showed IC₅₀ of 4.74 μM and 3.69 μM toward breast cancer cells, MCF-7 and MDA-MB-231, respectively. Also, compound 6 revealed promising aromatase inhibition with IC₅₀ 0.064 μM while 7 and 8 with IC₅₀ 1.16 and 2.87 μM, respectively. Compound 9-bearing morpholine heterocycle revealed a better antibacterial effect on S. aureus with 22 mm (ZI) and MIC of 25 µg/disk than amoxicillin. These synthesized compounds displayed desirable pharmacokinetic properties and interacted with active sites of the aromatase enzyme in docking study. In conclusion, compound 6 was found to be a promising molecule as an aromatase inhibitor for breast cancer therapy.

目前的研究重点是天然产物香兰素的新型苯并咪唑衍生物的制备和抗肿瘤活性，该衍生物是一种新型芳香化酶抑制剂。所有新报道的杂交...

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引用次数: 0

An Overview of the Synthetic Routes and Pharmacological Aspects of Pyridine, Isoxazole, Thiazole, and Indole Derivatives 吡啶、异噁唑、噻唑和吲哚衍生物的合成路线和药理作用概述

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2024-11-25 DOI: 10.1080/10406638.2023.2294768

Pallavi H. M. , Zabiulla , Shaukath Ara Khanum

Heterocyclic compounds, which are a privileged class of molecules with both natural and pharmacological value, plays an essential role in drug development. Research interest on heterocycles increasing rapidly due to the extensive pharmacological efficacy as more than 90% of novel drugs contain heterocycles. Nitrogen heterocyclic compounds, which are structural units of essential bioactive chemicals such as antibiotics, vitamins, hormones, etc, are more prevalent in nature than other types of heterocyclic ring systems. This analysis of the literature may provide a chance for chemists to develop innovative derivatives of heterocycles and their derivatives that have been demonstrated to be useful and safe agents in improving biological and industrial life quality.

引用次数: 0

An Alternative Green Method for Synthesis of 3-Amino-5-Methylisoxazole Schiff Bases and Their Bioactivity Evaluation 合成 3-氨基-5-甲基异噁唑席夫碱及其生物活性评估的另一种绿色方法

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2024-11-25 DOI: 10.1080/10406638.2024.2302530

Kovan Dilawer Issa , Rostam Rasul Braiem

Isoxazole Schiff bases play an important role in medicinal chemistry, pharmacy, coordination chemistry, and industrial chemistry, therefore, finding easier and more reliable procedures for their synthesis is still in process. The present work deals with a single-step condensation reaction between 3-amino-5-methylisoxazole and various aromatic aldehydes to furnish a Schiff base scaffold of isoxazole (including one new compound) with excellent yields in a short time. The procedure is a solvent-free condition using DMEA as a green catalyst. The products were evaluated for their antibacterial efficacy against gram-positive and gram-negative bacteria including Staphylococcus aureus, Staphylococcus epidermidis, Pseudomonas aeruginosa, and Salmonella abony. The antioxidant activity of the products was tested and the ascorbic acid and quercetin were used as standards. The produced Schiff bases exhibited the ability to scavenge the free radicals from the DPPH. This means that the products can be used as antioxidants. Two of the synthesized compounds were evaluated for their anticancer activity by testing their cytotoxic potency, which showed diminishing toxicity of cell lines against human breast cancer cell lines and gastric adenocarcinoma cell lines. Therefore, the products can be utilized as anticancer agents.

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引用次数: 0

Spectroscopic Quantum Calculations Using Density Functional Theory and Molecular Docking Simulations on 2-(4-Methoxystyryl)-4,6-Bis(Trichloromethyl)-1,3,5-Triazine as Potent Inhibitor against SARS-CoV-2 基于密度泛函理论和分子对接模拟的2-(4-甲氧基苯基)-4,6-双(三氯甲基)-1,3,5-三嗪作为SARS-CoV-2有效抑制剂的光谱量子计算

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2024-11-25 DOI: 10.1080/10406638.2023.2276865

Annu , B. S. Yadav , Jayant Teotia

The present investigation is insightful in discerning the experimental and computational spectroscopic behavior of 2-(4-methoxystyryl)-4,6-bis(trichloromethyl)-1,3,5 triazine (MSTCMT) by employing density functional theory (DFT) at B3LYP/6–311++G(d,p)/cc-pVDZ basis sets. The detailed vibrational analysis has been carried out using FT-IR and Raman within 3500–400 cm⁻¹ and 3500–600 cm⁻¹ respectively assisted by VEDA. Chemical shifts obtained from nuclear magnetic resonance (NMR) provided essential information useful in analyzing the molecular structure of MSTCMT. The thermodynamic functions of the MSTCMT molecule have been calculated at 298.15 K using the B3LYP method at 6–311++G(d,p) and cc-pVDZ basis sets. The non-linear optical properties such as polarizability, first-order hyperpolarizability, and second-order hyperpolarizability of the MSTCMT molecule have been calculated using 6–311++G(d,p) and cc-pVDZ basis set at B3LYP level. Molecular docking has been performed to check the inhibitory effect of MSTCMT against the SARS-CoV-2 receptors.

摘要本文利用密度泛函理论(DFT)在B3LYP/ 6-311 ++G(d,p)/cc-pVDZ基集上对2-(4-甲氧基苯基)-4,6-二(三氯甲基)-1,3,5三嗪(MSTCMT)的实验和计算光谱行为进行了深入的研究。在VEDA的辅助下，利用FT-IR和拉曼分别在3500-400 cm−1和3500-600 cm−1范围内进行了详细的振动分析。核磁共振(NMR)获得的化学位移为分析MSTCMT的分子结构提供了重要的信息。在298.15 K下，用B3LYP方法计算了MSTCMT分子在6-311 ++G(d,p)和cc-pVDZ基组下的热力学函数。利用B3LYP水平的6-311 ++G(d,p)和cc-pVDZ基集计算了MSTCMT分子的非线性光学性质，如极化率、一阶超极化率和二阶超极化率。通过分子对接检测MSTCMT对SARS-CoV-2受体的抑制作用。关键词:dftftir - raman分子对接mstcmtnmrsars - cov -2披露声明作者未报告潜在利益冲突。

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Applications of Truxene and Its Congeners in Solar Cells: A Recent Update 楚克森及其同系物在太阳能电池中的应用：最新进展

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2024-11-25 DOI: 10.1080/10406638.2024.2317859

Rashid Ali , Shakeel Alvi , Mahim Sattar

A variety of reports on the truxene and its derivatives have marked the embarkment of the incredible modern era in diverse fields for the human welfare. Among the various potential applications of these versatile systems, organic solar cells (OSCs)/organic photovoltaics (OPVs), have drawn a considerable interest of the research community worldwide in the last decade. In this systematic review article, we have mainly focused to “shade light” onto the recently developed truxene-based architectures useful in OSCs. The authors believe that this review article, on an emerging topic of current era, will be very useful to the researchers working in the arena of organic electronic in general and solar cells in particular. Moreover, we feel that truxene-based materials will provide a new direction to the organic solar cells applications in near future because of their high thermal stability, exceptional solubility while holding solubilizing chains, and the ease with which they are being functionalized or modified.

有关楚克森及其衍生物的各种报道标志着人类福祉的各个领域进入了一个不可思议的现代。在各种潜在应用中，...

引用次数: 0

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