EGFR^(T790M)和FAK双靶点抑制剂的分子动力学模拟研究  

Molecular Dynamics Simulation Study on EGFR^(T790M) and FAK Dual-target Inhibitors

作　　者：闫凯 樊俊瑶 侯帅豪 张丽 曹顺 李秉轲 YAN Kai;FAN Jun-yao;HOU Shuai-hao;ZHANG Li;CAO Shun;LI Bing-ke(School of Biological and Chemical Engineering,Nanyang Institute of Technology,Henan Key Laboratory of Industrial Microbial Resources and Fermentation Technology,Henan Nanyang 473004,China)

机构地区：[1]南阳理工学院生物与化学工程学院,河南省工业微生物资源与发酵技术重点实验室,河南南阳473004

出　　处：《广州化工》2024年第2期62-65,共4页GuangZhou Chemical Industry

基　　金：国家级大学生创新创业训练计划项目(202111653035、202111653036)。

摘　　要：EGFR和FAK在癌症细胞中均呈现出过度表达的现象,虽然目前已有多个针对这两个靶点的抑制剂出现,但仍存在选择性较弱,活性较差等现状,于是本文试着从分子动力学模拟的角度来对目前已经出现较好效果的双靶点抑制剂9a、9f进行研究,并选取单靶点抑制剂TAE-226为对照。运用模拟的方法来计算蛋白与各个小分子抑制剂之间的RMSD、RMSF、Rg以及氢键的数目来进行分析和研究。通过运用绘图工具更直观的得出了小分子抑制剂与蛋白之间的相互作用。EGFR and FAK are overexpressed in cancer cells.Although there have been several inhibitors targeting these two targets,there are still some shortcomings such as weak selectivity and poor activity.Therefore,it is attempted to study the dual-target inhibitors 9a and 9f with good effects from the perspective of molecular dynamics simulation,and select the single-target inhibitor TAE-226 as a control.The simulation method was used to calculate the number of RMSD,RMSF,Rg and hydrogen bonds between the protein and each small molecule inhibitor for analysis and research.Through the use of drawing tools,the interaction between small molecule inhibitors and proteins could be obtained more intuitively.

关 键 词：EGFR^(T790M) FAK 分子动力学模拟 分子对接 

分 类 号：O643.12[理学—物理化学]