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Synthesis, Molecular Modeling, and Anticancer Screening of Some New Imidazothiadiazole Analogs
Polycyclic Aromatic Compounds ( IF 2.4 ) Pub Date : 2021-07-29 , DOI: 10.1080/10406638.2021.1957951
Sraa Abu-Melha 1
Affiliation  

Abstract

A series of N-aryl-2-((6-arylimidazo[2,1-b]thiadiazol-2-yl)thio)acetamide compounds 4 and 5 was synthesized by heterocyclization of their precursors N-aryl-2-((5-amino-1,3,4-thiadiazol-2-yl)thio)acetamides 3a–c with phenacyl chloride reagents. The structural and spectral features of the synthesized compounds were studied using DFT calculations. The DFT-estimated 1H NMR spectral data exhibited good agreement with the experimental data. Furthermore, the HOMO–LUMO energies were used in determination of some chemical reactivity descriptors. The cytotoxic activities of the prepared imidazothiadiazoles were evaluated toward four different cancer cell lines. Derivatives 5c, 4c, 5a, and 4a presented powerful cytotoxic results against breast cancer rather than the residual derivatives 5b and 4b compared with 5-fluorouracil as a reference. Meantime, the docking study was used on the synthesized imidazothiadiazole analogs and furnished adequate results toward PDB ID: 1DLS.



中文翻译:

一些新型咪唑噻二唑类似物的合成、分子建模和抗癌筛选

摘要

通过前体N - aryl - 2 - ( ( 5 -amino-1,3,4-thiadiazol-2-yl)thio)acetamides 3a-c与苯酰氯试剂。使用 DFT 计算研究了合成化合物的结构和光谱特征。DFT 估计的1H NMR光谱数据与实验数据表现出良好的一致性。此外,HOMO-LUMO 能量用于确定一些化学反应性描述符。制备的咪唑噻二唑对四种不同癌细胞系的细胞毒活性进行了评估。与作为参考的 5-氟尿嘧啶相比,衍生物5c、4c5a4a对乳腺癌而不是残留的衍生物5b4b表现出强大的细胞毒性结果。同时,对接研究用于合成的咪唑噻二唑类似物,并为 PDB ID:1DLS 提供了足够的结果。

更新日期:2021-07-29
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