重庆医学2016，Vol.45Issue(27)：3821-3823,3.DOI:10.3969/j.issn.1671-8348.2016.27.025
基于计算机虚拟筛选技术的芹菜素靶标的预测
Potential targets prediction of apigenin via virtual screening
摘要
Abstract
Objective To predict the potential targets of apigenin by virtual screening .Methods The targets preliminarily forecast by PharmMapper ,were validated by associating data mining and Autodock Vina in PyRx 0 .8 .Subsequently ,receptor‐ligand interactions were analyzed by Discovery Studio 3 .5 .Results The virtual screening by PharmMapper indicated that apigenin coupled well with the disease‐related targets including insulin receptor ,estradiol 17‐beta‐dehydrogenase 1 ,and cathepsin K .According to the data mining ,insulin receptor was found in related experimental researches ,while the other two had few reports previously .And then ,the interactions between apigenin and the target proteins were analyzed by Autodock Vina and Discovery Studio Visualizer 3 .5 ,involving hydrogen bonds ,electrostatic forces ,van der Waals forces etc .Conclusion The most potential targets of apigenin were insulin receptor ,while 17‐beta‐dehydrogenase 1 and cathepsin K were also possible .关键词
芹菜素/受体 ,胰岛素/组织蛋白酶类/雌二醇脱氢酶类/靶标/虚拟筛选Key words
apigenin/receptor ,insulin/cathepsins/estradiol dehydrogenases/targets/virtual screening分类
医药卫生引用本文复制引用
崔明超,崔文,陈少军,蔡伟,江海龙,周海滨,凌庆枝..基于计算机虚拟筛选技术的芹菜素靶标的预测[J].重庆医学,2016,45(27):3821-3823,3.基金项目
浙江省自然科学基金资助项目（LY15H280009）；浙江省宁波市自然基金资助项目（2015A610290）；鄞州区农业与社会发展科技项目（鄞科［2015］69号）。 （）
