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2,4-Bis(2,4-dimethoxyphenyl)-1,3-dithia-2,4-diphosphetane 2,4-disulfide and its derivatives: Syntheses, structural characterizations, anticancer activities, and theoretical studies on some dithiophosphonato Ni(II) complex
Journal of Molecular Structure ( IF 4.0 ) Pub Date : 2022-09-22 , DOI: 10.1016/j.molstruc.2022.134197
Ertuğrul Gazi Sağlam , Elif Bulat , Celal Tuğrul Zeyrek , Senem Akkoç , Yunus Zorlu , Hamza Yılmaz

New 2,4-bis(2,4-dimethoxyphenyl)-1,3-dithia-2,4-diphosphetane 2,4-disulfide, (SAV-A2), was synthesized from the reaction P4S10 and 1,3-dimethoxybenzene. SAV-A2 was reacted with alcohols to form dithiophosphonic acid monoesters (HLn, HS2P((2,4-CH3O)2C6H3)(ORn); n=1-3, R1=2-butyl-; R2=n-pentyl-; R3=4-tert-but-benzyl-). The acids were converted to the ammonium salts ([NH4Ln]) to serve as the source of the ligands (Ln), to obtain Ni(II) complexes, ([Ni(Ln)2]). [Ni(L2)2] crystal structure was elucidated by single-crystal X-ray diffraction analysis. In addition, Density Functional Theory (DFT) calculations of [Ni(L2)2] was performed. The molecular docking studies of the complex with liver cancer protein, PDB ID: 3WZE and colon cancer antigen proteins, ID 2HQ6 were done compare with experimental and theoretical results. All compounds were tested on liver- and colon cancer cell lines. Among the complexes tested, [Ni(L3)2] showed an activity closer to that of cisplatin against the colon cancer cell line. The other compounds were found to be have less active.



中文翻译:

2,4-Bis(2,4-dimethoxyphenyl)-1,3-dithia-2,4-diphosphetane 2,4-disulfide 及其衍生物:一些二硫代膦酸盐 Ni(II) 的合成、结构表征、抗癌活性和理论研究) 复杂的

由反应 P 4 S 10和 1,3合成新的 2,4-(2,4-二甲氧基苯基)-1,3-二硫代-2,4-二膦烷 2,4-二硫化物 (SAV-A2) -二甲氧基苯。SAV-A2 与醇反应形成二硫代膦酸单酯 (HLn, HS 2 P((2,4-CH 3 O) 2 C 6 H 3 )(ORn); n=1-3, R1=2-丁基- ;R2= n-戊基-;R3= 4-叔丁-苄基-)。将酸转化为铵盐([NH 4 Ln])以用作配体(Ln)的来源,从而获得Ni(II)配合物([Ni(Ln) 2 ])。[镍(L2) 2]晶体结构通过单晶X射线衍射分析阐明。此外,进行了[Ni(L2) 2 ]的密度泛函理论(DFT)计算。将复合物与肝癌蛋白PDB ID:3WZE和结肠癌抗原蛋白ID 2HQ6的分子对接研究与实验和理论结果进行了比较。所有化合物都在肝癌和结肠癌细胞系上进行了测试。在所测试的配合物中,[Ni(L3) 2 ] 显示出更接近顺铂对结肠癌细胞系的活性。发现其他化合物的活性较低。

更新日期:2022-09-22
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