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Synthesis, characterization, investigation of biological activities and in Silico studies of Bis 4-Bromobenzene sulphonate compounds
Journal of Molecular Structure ( IF 4.0 ) Pub Date : 2024-08-05 , DOI: 10.1016/j.molstruc.2024.139553
Yasemin Ünver , Tuğba Usta , Fatih Çelik , Ali Aydın , Halil İbrahim Güler , Nevin Süleymanoğlu , Reşat Ustabaş , Kadriye İnan Bektaş

In this study, 7 new bis 4-bromobenzenesulfonate (2a-g) derivatives were synthesized. 4-formylphenyl-4-bromobenzenesulfonate (1) was reacted with 1,4-diamino butane, 1,5-diamino pentane, 1,6-diamino hexane, 1,7-diamino heptane, 1,8-diamino octane, 1,9-diamino nonane, 1,10-diamino decane respectively. As a result of the reaction carried out by dry heating, Schiff base-containing alkyl bis 4-bromobenzenesulfonate compounds (2a-g) were obtained. Structure elucidation of the compounds (2a-g) was carried out by FTIR, H- and C- NMR and mass spectrometric methods. The theoretical studies of compounds 2a and 2b were carried out at DFT/B3LYP/6–311G(d,p) level. Theoretical spectral data were compared with experimental data. The compounds 2a-g were tested against 9 bacterial isolates. . In addition, a total of 3 lung (A549, Calu1 and H1650) and 3 bone (MG63, Saos2 and SW1353) cancer cell lines, and the human lung (Beas2B) and human chondrocyte normal cell line were used to determine the anticancer activities of the synthesized compounds. Their activities against normal cells were examined. Finally, it was utilized molecular docking computations to explore interactions between compounds 2c, 2d, 2f and the Epidermal Growth Factor Receptor (EGFR) and the Vascular Endothelial Growth Factor Receptor (VEGFR1).

中文翻译:


双 4-溴苯磺酸盐化合物的合成、表征、生物活性研究和计算机研究



本研究合成了 7 种新的双 4-溴苯磺酸盐 (2a-g) 衍生物。 4-甲酰基苯基-4-溴苯磺酸酯(1)与1,4-二氨基丁烷、1,5-二氨基戊烷、1,6-二氨基己烷、1,7-二氨基庚烷、1,8-二氨基辛烷、1、分别为9-二氨基壬烷、1,10-二氨基癸烷。通过干加热进行反应,得到含有希夫碱的双4-溴苯磺酸烷基酯化合物(2a-g)。通过FTIR、H-和C-NMR以及质谱方法进行化合物(2a-g)的结构解析。化合物2a和2b的理论研究在DFT/B3LYP/6–311G(d,p)水平上进行。将理论光谱数据与实验数据进行比较。化合物 2a-g 针对 9 种细菌分离株进行了测试。 。此外,还使用了总共​​3种肺癌细胞系(A549、Calu1和H1650)和3种骨癌细胞系(MG63、Saos2和SW1353)以及人肺(Beas2B)和人软骨细胞正常细胞系来测定其抗癌活性。合成的化合物。检查了它们针对正常细胞的活性。最后,利用分子对接计算探索化合物2c、2d、2f与表皮生长因子受体(EGFR)和血管内皮生长因子受体(VEGFR1)之间的相互作用。
更新日期:2024-08-05
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