{"title":"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","authors":"","doi":"10.1080/10406638.2023.2270115","DOIUrl":null,"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":null,"pages":null},"PeriodicalIF":2.4000,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"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\":null,\"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\":null,\"pages\":null},\"PeriodicalIF\":2.4000,\"publicationDate\":\"2024-10-20\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Polycyclic Aromatic Compounds\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/org/science/article/pii/S1040663823020730\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, ORGANIC\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Polycyclic Aromatic Compounds","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/org/science/article/pii/S1040663823020730","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, ORGANIC","Score":null,"Total":0}
引用次数: 0
摘要
本研究旨在合成和表征一系列以正交苯二胺取代为特征的新型双(硫脲)化合物(1-3),并评估其潜在的生物特性。研究人员采用了一系列分析和光谱技术,包括元素分析、紫外可见光、傅立叶变换红外光谱、核磁共振和质量分析,以确认化合物的成功合成。利用单晶 X 射线衍射验证了它们的晶体结构。通过密度泛函理论计算,将优化后的分子几何结构与实验数据进行了比较。此外,还对各种分子特性进行了评估,结果表明这些化合物可能适用于非线性光学应用。此外,还评估了这些化合物对 MCF-7、A549 和 Vero 细胞的抗癌活性,结果表明这些化合物具有良好的抗癌活性。此外,还使用 1,1-二苯基-2-苦基肼进行分光光度分析,研究了这些新化合物的抗氧化特性。与标准药物抗坏血酸相比,化合物 3 显示出显著的抗氧化活性。总之,这项研究介绍了一系列在医学和材料科学领域具有潜在应用前景的化合物,而没有深入探讨具体的数值结果和复杂的计算方法。
Synthesis, Characterization, and Biological Evaluation of Bis(Aroyl Thiourea) Derivatives: Insights into Their Potential Applications through DFT Analysis
This study was aimed to synthesize and characterize a series of novel bis(thiourea) compounds (1–3) 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 3 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.
期刊介绍:
The purpose of Polycyclic Aromatic Compounds is to provide an international and interdisciplinary forum for all aspects of research related to polycyclic aromatic compounds (PAC). Topics range from fundamental research in chemistry (including synthetic and theoretical chemistry) and physics (including astrophysics), as well as thermodynamics, spectroscopy, analytical methods, and biology to applied studies in environmental science, biochemistry, toxicology, and industry. Polycyclic Aromatic Compounds has an outstanding Editorial Board and offers a rapid and efficient peer review process, as well as a flexible open access policy.