当前位置: X-MOL 学术J. Mol. Struct. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
3-(1,3-Dioxoisoindolin-2-yl)-N,N-dimethylpropan-1-ammonium perchlorate: Synthesis, crystal structure, docking study and in vitro anticancer activity against the human hepatomas cell line (Hep G2)
Journal of Molecular Structure ( IF 4.0 ) Pub Date : 2021-07-14 , DOI: 10.1016/j.molstruc.2021.131006
Sahin Reja 1 , Deboshmita Mukherjee 1 , Purak Das 2 , Pranesh Kumar 3 , Rajesh Kumar Das 1
Affiliation  

2-(3-(Dimethylamino)propyl)isoindoline-1,3‑dione (DAPID) has been synthesized and utilized to produce 3-(1,3-dioxoisoindolin-2-yl)-N,N-dimethyl propan-1-ammonium perchlorate (DIDAP). Both DAPID and DIDAP were characterized using different spectroscopic techniques. Structure of the DIDAP has been determined using single crystal X-ray diffraction technique. DIDAP found to self assemble in a helical motif in its supramolecular structure with the aid of different hydrogen bonding, Cg•••Cg and short interatomic contacts in the solid state. Shape index and Curvedness surfaces indicated p-stacking with different features in opposed sides of the molecule. Fingerprint plot showed C•••C contacts with similar contributions to the crystal packing in comparison with those associated to hydrogen bonds. Enrichment ratios for H•••H, O•••H and C•••C contacts revealed a high propensity to form in the crystal. The compound DIDAP exhibited anticancer activity against the human hepatomas cell line (Hep G2). The molecular docking study also supports the anticancer activity of the title compound.



中文翻译:

3-(1,3-Dioxoisoindolin-2-yl)-N,N-二甲基丙烷-1-高氯酸铵:合成、晶体结构、对接研究和体外抗人肝癌细胞系 (Hep G2) 抗癌活性

2-(3-(Dimethylamino)propyl) isoindoline -1,3-dione ( DAPID)已合成并用于生产 3-(1,3-dioxoisoindolin-2-yl)-N,N-dimethyl propan-1-高氯酸铵(DIDAP)。既DAPIDDIDAP使用不同的光谱技术进行表征。DIDAP 的结构已使用单晶 X 射线衍射技术确定。DIDAP发现在不同的氢键、Cg ••• Cg和固态下的短原子间接触的帮助下,DIDAP在其超分子结构中以螺旋基序自组装。形状指数弯曲度表面表明在分子的相对侧具有不同特征的 p 堆积。指纹图显示 C•••C 接触对晶体堆积的贡献与与氢键相关的接触相似。H•••H、O•••H 和C•••C 触点的富集比显示在晶体中形成的高倾向。化合物DIDAP对人肝癌细胞系 (Hep G2) 表现出抗癌活性。分子对接研究也支持标题化合物的抗癌活性。

更新日期:2021-07-23
down
wechat
bug