Polycyclic Aromatic Compounds最新文献_第9页

Synthesis, Crystal Structure, Intermolecular Interactions, HOMO-LUMO, MEP, NLO Properties, and DFT/TD-DFT Investigation of (Z)-5-(4-Nitrobenzylidene)-3-N(3-Chlorophenyl)-2-Thioxothiazolidin-4-One (Z)-5-（4-硝基苄基）-3- n（3-氯苯基）-2-硫氧噻唑烷-4- one的合成、晶体结构、分子间相互作用、HOMO-LUMO、MEP、NLO性质和DFT/TD-DFT研究

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2025-05-28 Epub Date: 2024-10-29 DOI: 10.1080/10406638.2024.2417717

Soumia Belhachemi , Kadda Argoub , Rachida Rahmani , Manel Boulakoud , Ahmed Djafri , Narimane Kheddam , Charef Tabti , Khaled Toubal , Abdelkader Chouaih

A novel heterocyclic compound named (Z)-5-(4-nitrobenzylidene)-3-N(3-chlorophenyl)-2-thioxothiazolidin-4-one (NCTh) was synthesized and analyzed using various techniques, including single crystal X-ray diffraction, FT-IR, UV-Vis, NMR spectroscopy, and mass spectral data methods. NCTh was observed to crystallize in the triclinic crystal system P-1 space group. To validate the experimental findings, density functional theory (DFT) calculations were performed using the B3LYP functional with the 6-311 G(d,p) basis set. The results indicated good agreement in geometrical parameters between the experimental and theoretical outcomes. The study also calculated HOMO-LUMO energies, molecular electrostatic potential (MEP), and global chemical reactivity descriptors to evaluate the compound’s reactivity. Additionally, the study conducted reduced density gradient and Hirshfeld surface analyses to reveal attractive, repulsive, and van der Waals strong and weak interactions. The calculation of thermodynamic parameters was also included. The study focused on investigating the nonlinear optical (NLO) properties of NCTh, which were characterized through key parameters such as the electric dipole moment (µ), polarizability (α), first-order hyperpolarizability (β), and second-order hyperpolarizability (γ). These properties provide insights into the material’s potential applications in optical and photonic technologies. Additionally, a molecular docking study was performed to further explore the structure-activity relationship, particularly in a biological context. The docking results revealed a strong ligand-protein interaction, with a binding energy of −10.3 kcal/mol, indicating significant affinity. Moreover, the inhibition constant (Ki) was calculated to be 0.0281 μM, suggesting a highly potent interaction, which could be relevant for drug design or biochemical applications.

摘要合成了一种新型杂环化合物(Z)-5-（4-硝基苄基）-3- n（3-氯苯基）-2-硫氧噻唑烷-4- 1 (NCTh)，并采用单晶x射线衍射、红外光谱、紫外-可见光谱、核磁共振光谱和质谱等方法对其进行了分析。nth在三斜晶系P-1空间群中结晶。为了验证实验结果，使用6-311 G（d,p）基集的B3LYP泛函进行密度泛函理论（DFT）计算。结果表明，实验结果与理论结果在几何参数上吻合较好。该研究还计算了HOMO-LUMO能量、分子静电势（MEP）和整体化学反应性描述符来评估化合物的反应性。此外，该研究还进行了降低密度梯度和赫什菲尔德表面分析，以揭示吸引、排斥和范德瓦尔斯强、弱相互作用。热力学参数的计算也包括在内。研究了NCTh的非线性光学性质，并通过电偶极矩（µ）、极化率（α）、一阶超极化率（β）和二阶超极化率（γ）等关键参数对其进行了表征。这些特性为该材料在光学和光子技术中的潜在应用提供了见解。此外，进行了分子对接研究，以进一步探索结构-活性关系，特别是在生物学背景下。对接结果显示，配体与蛋白之间存在较强的相互作用，结合能为−10.3 kcal/mol，具有较强的亲和力。此外，计算出的抑制常数（Ki）为0.0281 μM，表明相互作用非常有效，可能与药物设计或生化应用相关。

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引用次数: 0

A Comparative Study: Domination Parameters and Physico-Chemical Properties of Benzenoid Hydrocarbons 苯类烃优势参数及理化性质的比较研究

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2025-05-28 Epub Date: 2024-11-04 DOI: 10.1080/10406638.2024.2417716

Suliman Khan , Muhammad Yasir Hayat Malik , Ozge Colakoglu , Muhammad Ishaq , Uroosa Faryad

In graph theory, a graph is a mathematical structure that consists of a set of vertices and a set of edges connecting those pairs of vertices. Let

G = (V, E)

be a graph, a dominating set for G is a subset

D \subseteq V

of vertices such that every vertex in

V ∖ D

has at least one neighbor in D. The domination number of G, denoted by

γ (G),

is the minimum cardinality of a dominating set in G. Recently, Khan (2023) performed a comparative study of seven important domination parameters with the

π

-electronic energy of benzenoid hydrocarbons, with a new theoretical approach. Physico-chemical properties are crucial for understanding the physical and chemical behavior of a molecule. In this paper, we perform a comparative study of those seven domination parameters with the physico-chemical properties of benzenoid hydrocarbons. We find the values of those domination parameters for the 22 lower benzenoid hydrocarbons and follow the statistical approach described by Khan (2023). The two physico-chemical properties to be chosen are the normal boiling point

T_{b},

a representative for intermolecular and van-der-Waals type interactions, whereas, the standard enthalpy/heat of formation

Δ H_{f}^{o}

is referred to represent the thermal properties of a molecular graph. This study further enhances that the performance of paired domination number is exceptional among all other parameters and highly correlated with both of the physico-chemical properties. Its correlation coefficient is 0.9981 (respectively, 0.9726) with

T_{b}

(respectively,

Δ H_{f}^{o}

). The outstanding correlation coefficient of paired domination number ensures further usage in quantitative structure-property relationship (QSPR) models.

在图论中，图是一种数学结构，由一组顶点和连接这些顶点对的一组边组成。设G=（V，E）为一个图，G的控制集是由若干个顶点构成的一个子集，其中V∈D中的每个顶点在D中至少有一个邻居。G的控制数γ(G)是G中控制集的最小基数。Khan（2023）用苯类烃的π电子能对7个重要的控制参数进行了比较研究，并提出了一种新的理论方法。物理化学性质对于理解分子的物理和化学行为至关重要。本文对这7个主要参数与苯类烃的理化性质进行了比较研究。我们找到了22种低苯类碳氢化合物的主导参数值，并遵循Khan（2023）描述的统计方法。要选择的两个物理化学性质是标准沸点Tb，这是分子间和范德瓦尔斯型相互作用的代表，而标准焓/生成热ΔHfo被用来表示分子图的热性质。本研究进一步证明，在所有参数中，配对支配数的表现是优异的，并且与两种物理化学性质高度相关。其与Tb（分别为ΔHfo）的相关系数为0.9981（0.9726）。配对支配数的显著相关系数保证了在定量结构-性质关系（QSPR）模型中的应用。

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引用次数: 0

Novel Schiff Bases: Synthesis, Characterization, Bioactivity, Cytotoxicity, and Computational Evaluations 新型席夫碱：合成、表征、生物活性、细胞毒性和计算评价

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2025-04-21 Epub Date: 2024-10-05 DOI: 10.1080/10406638.2024.2412217

Hilal Medetalibeyoğlu , Sevda Manap , Muzaffer Alkan , Murat Beytur , Neslisah Barlak , Omer Faruk Karatas , Burak Tüzün , Haydar Yüksek , Parham Taslimi

Hypopharyngeal cancer is rare subtype of head and neck cancers with relatively poor prognosis. Current therapeutic modalities lack the potential to provide patients with better clinical outcome and quality of life. This study was conducted on the synthesis of 2-methoxy-4-((3-alkyl(aryl)-5-oxo-1H-1,2,4-triazol-4(5H)-ylimino)-methyl)-phenyl-4-(2-methoxy-4-((3-alkyl(aryl)-5-oxo-1H-1,2,4-triazol-4(5H)-ylimino)-methyl)-phenyl)-4-oxobutanoates (3) using biologically important 1,2,4-triazole. The condensation of 3-alkyl(aryl)-4-amino-4,5-dihydro-1H-1,2,4-triazol-5-ones (1) with 4-formyl-2-methoxyphenyl-4-(4-formyl-2-methoxyphenyl)-4-oxobutanoate yielded the biologically active 2-methoxy-4-((3-alkyl(aryl)-5-oxo-1H-1,2,4-triazol-4(5H)-ylimino)-methyl)-phenyl-4-(2-methoxy-4-((3-alkyl(aryl)-5-oxo-1H-1,2,4-triazol-4(5H)-ylimino)-methyl)-phenyl)-4-oxobutanoates (3). The compounds obtained were analyzed via FT-IR,¹H-/¹³C-NMR spectrometers, elemental analysis, and HRMS spectroscopic techniques. Furthermore, we aimed at investigating the potential of compounds 3a-g against FaDu hypopharyngeal cancer cells. We demonstrated that compounds 3c, 3e, and 3 g had relatively lower IC₅₀ values compared to the remaining tested compounds and more importantly their IC₅₀ values were comparable to 5-FU, which suggests them as important therapeutic agent candidates. These newly synthesized compounds were assessed for their inhibitory activities toward two human carbonic anhydrase isoforms I and II (hCA I and II). Then, molecular docking calculations were made to compare the biological activities of studied molecules against cancer proteins. Compound 3c has a docking score of −7.15 against squamous cell carcinoma protein with ID: 2DO4 and −5.49 docking score against squamous cell carcinoma protein with ID:5PJZ. ADME/T analysis was performed to examine the drug properties of studied molecules.

下咽癌是头颈部肿瘤中少见的亚型，预后较差。目前的治疗方式缺乏为患者提供更好的临床结果和生活质量的潜力。本研究利用具有重要生物学意义的1,2,4-三唑合成了2-甲氧基-4-（(3-烷基（芳基）-5-氧- 1h -1,2,4-三唑-4(5H)-ylimino)-甲基）-苯基-4-（2-甲氧基-4-（(3-烷基（芳基）-5-氧- 1h -1,2,4-三唑-4(5H)-ylimino)-甲基）-苯基）-4-氧丁酸盐(3)。3-烷基（芳基）-4-氨基-4,5-二氢- 1h -1,2,4-三唑-5-酮(1)与4-甲酰基-2-甲氧基苯基-4-（4-甲酰基-2-甲氧基苯基）-4-氧基丁酸盐缩合得到具有生物活性的2-甲氧基-4-（（3-烷基（芳基）-5-氧基- 1h -1,2,4-三唑-4(5H)-氨基）-甲基）-苯基-4-(2-甲氧基-4-（（3-烷基（芳基）-5-氧基- 1h -1,2,4-三唑-4(5H)-氨基）-甲基）-苯基-（2-甲氧基-4-（（3-烷基（芳基）- 1 - 2,4-三唑-4(5H)-氨基）-甲基）-苯基）-4-氧基丁酸盐(3)。通过FT-IR，1H-/13C-NMR，元素分析和HRMS光谱技术对所得化合物进行了分析。此外，我们旨在研究化合物3a-g对FaDu下咽癌细胞的潜在作用。我们证明了化合物3c， 3e和3g的IC50值相对较低，更重要的是它们的IC50值与5-FU相当，这表明它们是重要的治疗药物候选。这些新合成的化合物对两种人类碳酸酐酶亚型I和II （hCA I和II）的抑制活性进行了评估。然后进行分子对接计算，比较研究分子对肿瘤蛋白的生物活性。化合物3c对ID: 2DO4的鳞状细胞癌蛋白的对接评分为−7.15，对ID:5PJZ的鳞状细胞癌蛋白的对接评分为−5.49。ADME/T分析检测所研究分子的药物性质。

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引用次数: 0

In-silico Study of Molecular Docking and Dynamics Simulations for N-Substituted Thiazolidinones Derived from (R)-Carvone Targeting PPAR-γ Protein: Synthesis and Characterization (R)-香芹酮衍生的n-取代噻唑烷酮靶向PPAR-γ蛋白的分子对接和动力学模拟的硅研究：合成和表征

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2025-04-21 Epub Date: 2024-10-19 DOI: 10.1080/10406638.2024.2415351

Yassine Riadi , Ammar A. Razzak Mahmood , Mohammed H. Geesi , Ali Oubella

In this article, we have selected the monoterpene (R)-carvone combined with thiazolidinone as scaffold. Moreover, this study details the synthesis, characterization, and theoretical analysis of novel (R)-Carvone-thiazolidinone-N-substituted derivatives, sourced from natural (R)-Carvone. The compounds were identified using HRMS, and 1H- and 13C-NMR spectral data. A theoretical analysis provided insights into the stability observed experimentally. The local electronic properties and topological features of two compounds 3 and d were studied using the Multiwfn tool and CrystalExplorer software. Specifically, the electron localization function, localized orbital locator and average local ionization energy were mapped to explore electron distribution, while interaction region indicator was used to analyze intermolecular interactions. An in silico docking study was conducted on the PPAR-γ protein to evaluate the binding affinity and interactions. Furthermore, a 200 ns molecular dynamics simulation was performed to confirm the stability of the compounds within the PPAR-γ protein’s binding site. The results indicated consistent stability for all three compounds under dynamic conditions. Lastly, in silico evaluations of drug-likeness and toxicity prediction showed that all compounds adhere to the criteria of both Lipinski’s Rule of Five and Jorgensen’s Rule of Three, confirming their potential as drug candidates.

本文选择单萜-香芹酮与噻唑烷酮结合作为支架。此外，本研究详细介绍了从天然(R)-香芹酮中提取的新型(R)-香芹酮-噻唑烷酮- n取代衍生物的合成、表征和理论分析。利用HRMS、1H- nmr和13C-NMR谱数据对化合物进行了鉴定。理论分析提供了对实验观察到的稳定性的见解。利用Multiwfn工具和CrystalExplorer软件研究了化合物3和d的局域电子性质和拓扑特征。具体来说，利用电子定位函数、定域轨道定位器和平均局域电离能来探索电子的分布，利用相互作用区域指示器来分析分子间的相互作用。对PPAR-γ蛋白进行了硅对接研究，以评估其结合亲和力和相互作用。此外，还进行了200 ns分子动力学模拟，以确认PPAR-γ蛋白结合位点内化合物的稳定性。结果表明，这三种化合物在动态条件下具有一致的稳定性。最后，药物相似性和毒性预测的计算机评估表明，所有化合物都符合Lipinski的五法则和Jorgensen的三法则的标准，证实了它们作为候选药物的潜力。

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引用次数: 0

Novel α-Cyano-Indolyl Chalcones as Anti-Cancer Candidates, Induce G1/S Cell Cycle Arrest and Sequentially Activate Caspases-7, 8, and 9 in Breast Carcinoma 新型α-氰吲哚查尔酮在乳腺癌中作为抗癌候选者，诱导G1/S细胞周期阻滞并依次激活caspase - 7,8和9

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2025-04-21 Epub Date: 2024-10-11 DOI: 10.1080/10406638.2024.2412818

Alaa A. Kashmiry , Nada S. Ibrahim , Magda F. Mohamed , Ismail A. Abdelhamid

Six substituted α-cyano-indolylchalcones have been prepared and their structures were verified by various spectral analysis tools. Compared with the standard drug 5-Fluorouracil) 5-FU(, the anticancer activity against prostate cancer (PC3) and breast cancer cell line (MCF7) was determined using the cytotoxic MTT assay. Also, the cytotoxic effect against normal melanocytes (HFB4) was studied to detect the selectivity of the compounds. Among the series, compound 3e was the most active and selective one toward MCF7 (IC₅₀= 0.18 µmole/mL, SI= 7.6). In silico studies were performed to demonstrate the inhibitory effect of compound 3e on EGFRK, CDK2, and MDM2 domains. Different molecular techniques were performed to know the efficacy of the novel 3e on apoptotic death of breast carcinoma cells.

制备了6个取代α-氰基吲哚查尔酮，并用各种光谱分析工具对其结构进行了验证。与标准药物5-氟尿嘧啶（5-FU）比较，采用细胞毒MTT法测定其对前列腺癌（PC3）和乳腺癌细胞系（MCF7）的抑癌活性。此外，研究了对正常黑素细胞（HFB4）的细胞毒性作用，以检测化合物的选择性。其中化合物3e对MCF7活性和选择性最强（IC50= 0.18µmol /mL， SI= 7.6）。通过计算机研究证明了化合物3e对EGFRK、CDK2和MDM2结构域的抑制作用。采用不同的分子技术了解新型3e对乳腺癌细胞凋亡的影响。

引用次数: 0

Protective Effect of Resveratrol Against Non-Small Cell Lung Cancer: In-Vitro and In-Silico Studies 白藜芦醇对非小细胞肺癌的保护作用：体外和计算机研究

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2025-04-21 Epub Date: 2024-10-26 DOI: 10.1080/10406638.2024.2416068

Kareena Moar , Mettle Brahma , Ganesh S. Kakde , Anuja Pant , Mulaka Maruthi , Pawan Kumar Maurya

Resveratrol, a non-flavone polyphenol molecule, has been shown to be both chemotherapeutic and chemopreventive in the treatment of several forms of cancer, including lung cancer. 80% of cancers of the lungs are non-small cell lung cancers. The study was carried out to see the effects of Resveratrol in non-small cell lung cancer cells (A549) and to observe its binding as an inhibitor to Akt protein using in-vitro and in-silico studies, respectively. As per the results of Cell viability assay, which used Doxorubicin and Dexamethasone as standard drugs, Resveratrol (p = 0.01, p = 0.0051) could significantly stop lung cancer cells from growing, with IC50 values of 37.32 ± 0.8 μM. It was discovered that Resveratrol was about six times more effective than Dexamethasone, suggesting that it has a significantly higher anti-proliferative potential than this standard drug. During the Wound-closure assay, the rate of migration in the Resveratrol treatment group showed a lower migration rate at a higher concentration of 500 μM together with a change in the shape of the cell, demonstrating the concentration-dependent behavior of A549 cell growth. In the current study, it was demonstrated using Cell viability assay and Wound closure assay that Resveratrol exhibits anti-proliferative activity on A549 lung cancer cells and inhibits cancer cell proliferation in a concentration and time-dependent manner. It was also observed that Resveratrol binds to Akt protein and it inhibits the activity of Akt by interacting with the ATP-binding region of Akt protein. However, the molecular mechanism behind resveratrol’s anti-cancer benefits remains unknown. Finally, the current study may lay the groundwork for future research into the tumor suppressor resveratrol.

白藜芦醇是一种非黄酮类多酚分子，已被证明在治疗包括肺癌在内的几种癌症方面具有化疗和化学预防作用。80%的肺癌是非小细胞肺癌。本研究旨在观察白藜芦醇对非小细胞肺癌细胞（A549）的作用，并分别通过体外和计算机研究观察其作为Akt蛋白抑制剂的结合。以阿霉素和地塞米松为标准药物进行细胞活力测定，白藜芦醇（p = 0.01, p = 0.0051）能显著抑制肺癌细胞的生长，IC50值为37.32±0.8 μM。研究发现，白藜芦醇的有效性是地塞米松的六倍，这表明它比这种标准药物具有更高的抗增殖潜力。在伤口闭合实验中，白藜芦醇处理组在较高的500 μM浓度下的迁移率较低，并且细胞形状发生变化，显示了A549细胞生长的浓度依赖性行为。在目前的研究中，通过细胞活力测定和伤口闭合试验证明白藜芦醇对A549肺癌细胞具有抗增殖活性，并以浓度和时间依赖性方式抑制癌细胞增殖。我们还观察到白藜芦醇与Akt蛋白结合，并通过与Akt蛋白的atp结合区相互作用抑制Akt的活性。然而，白藜芦醇抗癌功效背后的分子机制尚不清楚。最后，本研究可为今后对肿瘤抑制因子白藜芦醇的研究奠定基础。

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引用次数: 0

Strategic Identification of Anti-Cancer Compounds Targeting PARP15 in DNA Repair Pathways for Enhanced Therapeutic Efficacy 靶向DNA修复通路中PARP15的抗癌化合物的战略性鉴定以提高治疗效果

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2025-04-21 Epub Date: 2024-10-10 DOI: 10.1080/10406638.2024.2413032

Pradeep Sharma , Sujata Sharma , Aftab Alam , Mohammed H. Alqarni , Rima Bhardwaj , Indrakant K. Singh

Cancer is a significant worldwide health concern that requires effective therapies. Addressing this critical issue necessitates innovative treatment strategies concentrating on the fundamental causes of cancer progression. The PARP15 protein is essential in cancer progression by facilitating DNA repair pathways, making it a promising target for anti-cancer therapies. This investigation relies on computational strategies, including virtual screening and molecular dynamics simulations, to identify potential inhibitors of PARP15 target protein. Three potential compounds (26646684, 104224077, and 17505556) with notable binding affinities and interaction patterns were selected for further investigation. Compound 17505556 shows significant interactions, suggesting more stable conformation throughout the simulation against the target protein. Compound 17505556 exhibited the highest binding free energy (-34.07 kcal/mol), significantly outperforming the reference inhibitor I4X (-26.70 kcal/mol). This strong binding affinity suggests that 17505556 forms stable and sustained interactions with PARP15, making it the most promising inhibitor among those studied. Other compounds, 26646684 (-28.92 kcal/mol) and 104224077 (-26.83 kcal/mol), also demonstrated favorable binding energies, indicating their potential as viable inhibitors. The overall result of the investigation suggests the compound 17505556 as a possible drug candidate for the inhibition of DNA repair protein, offering novel avenues for developing an anti-cancer drug candidate.

癌症是一个重大的全球健康问题，需要有效的治疗方法。解决这一关键问题需要创新的治疗策略，重点关注癌症进展的根本原因。PARP15蛋白通过促进DNA修复途径在癌症进展中至关重要，使其成为抗癌治疗的一个有希望的靶点。这项研究依赖于计算策略，包括虚拟筛选和分子动力学模拟，以确定PARP15靶蛋白的潜在抑制剂。选择了三个具有显著结合亲和力和相互作用模式的潜在化合物（26646684、104224077和17505556）进行进一步研究。化合物17505556表现出显著的相互作用，表明在整个模拟过程中与靶蛋白的构象更稳定。化合物17505556表现出最高的结合自由能（-34.07 kcal/mol），显著优于对照抑制剂I4X （-26.70 kcal/mol）。这种强大的结合亲和力表明17505556与PARP15形成稳定和持续的相互作用，使其成为研究中最有希望的抑制剂。其他化合物26646684 （-28.92 kcal/mol）和104224077 （-26.83 kcal/mol）也显示出良好的结合能，表明它们可能是可行的抑制剂。研究结果表明，化合物17505556可能是抑制DNA修复蛋白的候选药物，为开发抗癌候选药物提供了新的途径。

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引用次数: 0

Transformation of Eggshell Waste into Solid Base Catalyst Promoted Solvent-Free Claisen − Schmidt Condensation Reaction 蛋壳废弃物转化为固体碱催化剂促进无溶剂Claisen−Schmidt缩合反应的研究

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2025-04-21 Epub Date: 2024-10-22 DOI: 10.1080/10406638.2024.2415395

Tu Tuan Bui , Hoang-Quan Nguyen , Duy-Khiem Tran Vo , Tien-Khoa Le , Thi Xuan Thi Luu

Eggshell waste has proved to be one of the most valuable natural sources due to its considerable contributions to several research fields. Herein, calcium oxide derived from various kinds of eggshell wastes has been introduced using the calcination method at different temperatures. The prepared micro- or nano-particles of calcium oxide are also characterized by XRD, FE-SEM, TEM, BET, and FT-IR techniques to clarify their morphological and structural aspects completely. With mild basicity, this bio-derived catalyst has been applied to the green synthesis of chalcones via the Claisen − Schmidt condensation reaction. Ultimately, the reusability of the catalyst is examined to increase the catalyst economization.

蛋壳废弃物已被证明是最有价值的天然资源之一，因为它在几个研究领域做出了相当大的贡献。本文介绍了在不同温度下煅烧各种蛋壳废弃物制备氧化钙的方法。利用XRD、FE-SEM、TEM、BET、FT-IR等技术对所制备的微纳米氧化钙颗粒进行了表征，全面阐明了其形态和结构特征。该生物衍生催化剂具有温和的碱性，通过Claisen - Schmidt缩合反应用于绿色合成查尔酮。最后，考察了催化剂的可重复使用性，以提高催化剂的经济性。

引用次数: 0

Multifunctional Pyrazolo[3,4-d]Pyrimidine Analogs (HCQ-PPs): Design, Synthesis and Anti-SARS-CoV-2 Evaluation 多功能吡唑[3,4-d]嘧啶类似物（HCQ-PPs）的设计、合成及抗sars - cov -2评价

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2025-04-21 Epub Date: 2024-10-09 DOI: 10.1080/10406638.2024.2413429

Khaled Alseud , Mahrous A. Abou-Salim

The novel, highly infectious SARS-CoV-2 virus caused millions of deaths and infections globally. At the same time, the emerged drug repurposing strategy may ultimately not yield a significant clinical benefit. Herein, we designed and synthesized a novel class of pyrazolo[3,4-d]pyrimidines (HCQ-PPs) whose structures were verified by spectral and analytical means as novel anti-SARS-CoV-2 agents. CPE-inhibition assay emerged the 6-((2-hydroxyethyl)aminomethyl) HCQ-PP-1 as the most active analog, exposing about 50% and 29% inhibition compared to remdesivir (88.75% and 70.42% inhibition) at 100 and 10 µM, respectively, indicating the pivotal role of N1, C3 and C4 functionalization. The docking results displayed a unique binding mode of HCQ-PP-1 in the SARS-CoV-2 M^pro binding pocket that could underlie its potential activity with FRED energies of −7.71 comparable to that of remdesivir (-6.71). Its drug-likeness properties met the criteria of Pfizer with an excellent ADMET profile. Therefore, this study presents a novel anti-SARS-CoV-2 lead compound that is worthy of further investigation and activity improvement.

新型高传染性SARS-CoV-2病毒在全球造成数百万人死亡和感染。同时，出现的药物再利用策略可能最终不会产生显著的临床效益。本文设计并合成了一类新型吡唑[3,4-d]嘧啶类化合物（HCQ-PPs），其结构经光谱和分析手段验证为新型抗sars - cov -2药物。cpe抑制实验显示，6-（（2-羟乙基）氨基甲基）HCQ-PP-1是活性最高的类似物，在100µM和10µM下，与remdesivir（88.75%和70.42%）相比，HCQ-PP-1的抑制作用分别为50%和29%，表明N1、C3和C4功能化的关键作用。对接结果显示，HCQ-PP-1在SARS-CoV-2 Mpro结合口袋中具有独特的结合模式，这可能是其潜在活性的基础，FRED能量为- 7.71，与remdesivir（-6.71）相当。其药物相似特性符合辉瑞公司的标准，具有出色的ADMET配置文件。因此，本研究提出了一种新的抗sars - cov -2先导化合物，值得进一步研究和提高活性。

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引用次数: 0

The Impact of Fat Contents and Different Cooking Processes on the Potential Health Concerns of Polycyclic Aromatic Hydrocarbons in Chicken Doner Kebabs 脂肪含量和不同烹饪工艺对烤鸡串中多环芳烃潜在健康问题的影响

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds

Pub Date : 2025-04-21 Epub Date: 2024-10-15 DOI: 10.1080/10406638.2024.2415353

Betül Karslıoğlu , Nuray Kolsarıcı

This study investigated the effects of different fat contents and cooking techniques on the presence of PAHs in chicken doner kebabs, as well as the dietary exposure and potential health risks for the Turkish population. The methodology for the detection and quantification of 16 PAH compounds in chicken doner samples using high-performance liquid chromatography (HPLC-UV) was validated. The limit of detection (LOD), quantification (LOQ), recovery, and relative standard deviation (RSD) were found to be 0.44%–1.14%, 1.45%–3.56%, 63.12%–101.50%, and 0.14%–3.16%, respectively. Our findings revealed that, among the analyzed compounds, BaA was the most dominant PAH compound, and that the charcoal cooking technique resulted in the highest accumulation of both BaP and PAH4 concentrations in chicken doner kebabs. Additionally, a significant increase in PAH levels was observed in relation to higher fat content. Moreover, it was found that the estimated daily intake (EDI) of BaP and PAH4 was higher in charcoal-grilled, well-done, high-fat chicken doner samples. As a result, the fact that the Margin of Exposure (MOE) values calculated for chicken doner samples across the Turkish population are above 10,000 indicates a low level of concern.

本研究调查了不同脂肪含量和烹饪技术对烤鸡串中多环芳烃存在的影响，以及土耳其人口的饮食暴露和潜在健康风险。建立了高效液相色谱法（HPLC-UV）测定鸡肉样品中16种多环芳烃（PAH）的方法。检测限（LOD）为0.44% ~ 1.14%，定量限（LOQ）为1.45% ~ 3.56%，回收率为63.12% ~ 101.50%，相对标准偏差（RSD）为0.14% ~ 3.16%。研究结果表明，在分析的化合物中，BaA是最主要的多环芳烃化合物，木炭烹饪技术导致烤鸡串中BaP和PAH4浓度的积累最高。此外，观察到与高脂肪含量相关的多环芳烃水平显著增加。此外，还发现炭烤、全熟、高脂肪鸡肉样品中BaP和PAH4的估计日摄入量（EDI）更高。因此，土耳其人口中鸡肉捐赠者样本的暴露边际（MOE）值高于10,000，这一事实表明，人们的担忧程度较低。

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