4.6 Article

Synthesis, molecular docking, and preliminary cytotoxicity study of some novel 2-(naphthalen-1-yl)-methylimidazo[2,1-b][1,3,4] thiadiazoles

期刊

JOURNAL OF MOLECULAR STRUCTURE
卷 1234, 期 -, 页码 -

出版社

ELSEVIER
DOI: 10.1016/j.molstruc.2021.130174

关键词

Imidazo[2,1-b][1,3,4]thiadiazole; ADME; Molecular docking; Cytotoxicity; Levamisole; Melphalan; Molecular dynamics

向作者/读者索取更多资源

A series of derivatives of 2-(naphthalen-1-yl)-methyl-6-arylimidazo[2,1-b][1,3,4]thiadiazole were synthesized and studied for cytotoxicity against various cell lines. The pharmacokinetic properties of the compounds were evaluated using a prediction tool, and molecular docking studies were conducted to assess their potential as inhibitors for the EGFR protein structure. Selected compounds showed promising stability in molecular dynamics simulations.
A series of 2-(naphthalen-1-yl)-methyl-6-arylimidazo[2,1-b][1,3,4]thiadiazole derivatives was prepared and studied for cytotoxicity against murine leukemia L1210, human cervix carcinoma HeLa, and human T lymphocyte CEM cell lines. The preliminary study showed that compounds 5g, 6g, 7a-c, 7e, and 8e were more potent among the tested compounds. The pharmacokinetic properties of all compounds were then investigated with FAF-Drugs, a tool for prediction of ADME and toxicity. Finally, in order to support in vitro studies, molecular docking studies were performed by using AutoDock Vina with a Lamarckian genetic algorithm to determine whether or not the synthesized compounds could be used as inhibitors for the protein structure 1m17 (EGFR). The docking scores of many compounds were found to be higher than [6,7-bis(2-methoxy-ethoxy)quinazoline-4-yl]-(3-ethynyl phenyl)amine, an inhibitor of the 1m17 EGFR receptor. Among the selected compounds 7b, 7c, 7e, 7f, 7g, and 8g showed better stability in the molecular dynamics simulation study. (C) 2021 Elsevier B.V. All rights reserved.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.6
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据