期刊论文

Molecular Docking of Salicylanilides with mglu5 and Their Antitumor Activity in Vitro

中文

湖南中医药大学学报

1674-070X

2018

38

6

614-618

10.3969/j.issn.1674-070X.2018.06.002

81472465:国家自然科学基金 2015JJ6085:湖南省自然科学基金 13B080:湖南省教育厅科学研究项目 :湖南省重点学科建设项目 ZYGZ201502:国家国际科技合作专项基金 ZY-005:湖南中医药大学本科教学质量工程项目

本校为第一机构

目的基于分子对接探讨水杨酰苯胺化合物Ⅰ-Ⅳ与代谢型谷氨酸受体5（metabotropic glutamate receptor 5,mglu5）之间的相互作用并测定化合物Ⅰ-Ⅳ的体外抗肝癌HepG2细胞增殖活性。方法采用计算机软件,以mglu5结晶复合物5CGD为受体模板,将水杨酰苯胺化合物Ⅰ-Ⅳ进行分子对接研究;利用MTT法测定水杨酰苯胺化合物Ⅰ-Ⅳ对肝癌HepG2细胞的增殖抑制活性。结果水杨酰苯胺化合物Ⅰ-Ⅳ与mglu5的活性口袋产生疏水作用以及与活性口袋关键氨基酸残基SER809产生氢键结合;水杨酰苯胺化合物Ⅰ-Ⅳ对肝癌细胞HepG2的抗增殖活性IC50值分别为2.55μmol/L、3.99μmol/L、3.12μmol/L和7.55μmol/L。结论水杨酰苯胺化...

Objective To study the interaction between the salicylanilides Ⅰ-Ⅳ with metabotropic glutamate receptor5（mglu5） based on molecular docking and their antitumor activity in vitro. Methods The molecular docking study of salicylanilidesⅠ-Ⅳ were performed by using mglu5 as a receptor template by in silica software. In vitro cytotoxicity of salicylanilides Ⅰ-Ⅳto human hepatocellular carcinoma cell line HepG2 was measured bya MTT method. Results It was found that salicylanilides Ⅰ-Ⅳinteracted with mglu5 binding site by hydrophobic interactio...