3,5-二溴水杨醛对胶质母细胞瘤细胞的抗癌（细胞毒性、抗克隆、抗转移、免疫调节作用）特性、DFT分析（FT-IR、拉曼、核磁共振、紫外线）以及分子对接研究

IF 2.4 4区生物学 Q4 CELL BIOLOGY

Biology of the Cell Pub Date : 2025-02-09 DOI:10.1111/boc.202400138

Ebru Karakaş Sarıkaya, Suray Pehlivanoğlu, Merve Özcan Türkmen, Yavuz Ekincioğlu, Feyza Kostak, Sultan Çelik, Ömer Dereli

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引用次数: 0

摘要

本研究的主要目的是表征3,5-二溴水杨醛（3,5- dbsa），并研究其抗增殖、抗转移、细胞毒性和免疫调节特性。利用核磁共振、拉曼、紫外和红外光谱对3,5- dbsa进行表征。使用Spartan's MMFF方法评估3,5- dbsa的潜在构象。几何优化计算使用高斯软件计算构象能值。结果计算拉曼光谱（Raman）、红外光谱（FT-IR）、紫外（乙醇）和核磁共振（DMSO）参数。实验光谱与理论光谱数据进行了比较。本研究考察了3,5- dbsa的抗癌特性；因此，一旦确定了稳定的结构，就进行对接。结论确定稳定结构是分子对接研究的关键。为了确定3,5- dbsa作为治疗靶点与PI3K结合的机制，我们利用了分子对接。这项工作首次表明，与健康成纤维细胞L929细胞相比，3,5- dbsa在胶质母细胞瘤细胞系U87MG中具有细胞毒性、抗克隆性、抗转移性和免疫调节性。细胞毒性和抗克隆原性研究考察了3,5- dbsa的抗增殖活性，而伤口愈合试验评估了细胞迁移。通过检测Netrin-1和IL-6蛋白水平，评价3,5- dbsa对胶质母细胞瘤的免疫调节作用。根据我们的研究结果，3,5- dbsa可能治疗胶质母细胞瘤。意义本研究分析了3,5- dbsa的构象搜索、表征、分子对接、结构和抗癌特性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Anticancer (cytotoxic, anticlonogenic, antimetastatic, immunomodulatory actions) properties of 3,5-dibromosalicylaldehyde against glioblastoma cells and DFT analyses (FT-IR, Raman, NMR, UV) as well as a molecular docking study

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Background Information

The primary objectives of this study were to characterize 3,5-dibromosalicylaldehyde (3,5-DBSA) and, investigate its antiproliferative, antimetastatic, cytotoxic, and immunoregulatory properties. NMR, Raman, UV, and FT-IR spectroscopies were used to characterize 3,5-DBSA. Potential conformations of 3,5-DBSA were evaluated using Spartan's MMFF method. Geometry optimization calculations using Gaussian software calculated conformation energy values.

Results

Subsequently, Raman, FT-IR, UV (ethanol) and NMR (DMSO) parameters were calculated. The experimental spectrum was compared to theoretical spectroscopic data. The present investigation investigated 3,5-DBSA's anticancer properties; therefore, docking was done once the stable structure had been identified.

Conclusion

Identifying stable structure is crucial to molecular docking studies. In order to identify the mechanism by which 3,5-DBSA binds to PI3K as a therapeutic target, molecular docking was utilized. This work is the first to show that 3,5-DBSA is cytotoxic, anticlonogenic, antimetastatic, and immunomodulatory in glioblastoma cell line U87MG compared to healthy fibroblast L929 cells. Cytotoxicity and anti-clonogenicity studies investigated 3,5-DBSA's antiproliferative activities, whereas wound healing assays assessed cell migration. The immunomodulatory effects of 3,5-DBSA in glioblastoma were assessed by measuring Netrin-1 and IL-6 protein levels. According to our findings, 3,5-DBSA may treat glioblastoma.

Significance

This work analyzes 3,5-DBSA's conformational search, characterization, molecular docking, and structural and anticancer properties.

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来源期刊

Biology of the Cell 生物-细胞生物学

CiteScore

5.30

自引率

0.00%

发文量

审稿时长

>12 weeks

期刊介绍： The journal publishes original research articles and reviews on all aspects of cellular, molecular and structural biology, developmental biology, cell physiology and evolution. It will publish articles or reviews contributing to the understanding of the elementary biochemical and biophysical principles of live matter organization from the molecular, cellular and tissues scales and organisms. This includes contributions directed towards understanding biochemical and biophysical mechanisms, structure-function relationships with respect to basic cell and tissue functions, development, development/evolution relationship, morphogenesis, stem cell biology, cell biology of disease, plant cell biology, as well as contributions directed toward understanding integrated processes at the organelles, cell and tissue levels. Contributions using approaches such as high resolution imaging, live imaging, quantitative cell biology and integrated biology; as well as those using innovative genetic and epigenetic technologies, ex-vivo tissue engineering, cellular, tissue and integrated functional analysis, and quantitative biology and modeling to demonstrate original biological principles are encouraged.