基于虚拟筛选中药当归中抗肿瘤活性成分  

In Silico Study of the Anti-Tumor Activity of Radix Angelica Ingredients

作　　者：蒯振彧 朱正飞 曾宣[1] 陈泓蓉 孟艳秋 王趱 KUAI Zhenyu;ZHU Zhengfei;ZENG Xuan;CHEN Hongrong;MENG Yanqiu;WANG Zan(Department of Pharmacy Teaching and Research,Ma’anshan Technical College,Ma’anshan,243031,China;Department of Pharmaceutical Engineering,Shenyang University of Chemical Technology,Shenyang,110142,China)

机构地区：[1]马鞍山职业技术学院药学教研室,安徽马鞍山243031 [2]沈阳化工大学制药与生物工程学院,辽宁沈阳110142

出　　处：《沈阳化工大学学报》2023年第4期302-309,共8页Journal of Shenyang University of Chemical Technology

基　　金：国家自然科学基金项目(21372156);辽宁省教育厅基金项目(LJ2019012);安徽省高校自然科学研究项目(KJ2021A1340)。

摘　　要：运用计算机模拟对当归中具有抗肿瘤活性的化学成分进行虚拟筛选.使用Sybyl软件的Surflex-dock模块对小分子与血管内皮生长因子受体进行分子对接,通过Total Score函数分值判断配体分子结合能力,筛选活性化合物.根据Lipinski五法则,使用Discovery Studio 2019 Client的Filter by Lipinski模块进行类药性预筛选评估.使用Swiss ADME和Discovery Studio 2019 Client软件中ADMET descriptors预测所研究化合物的药动学特性.最后利用分子对接预测化合物与靶点蛋白的相互作用模式.结果显示化合物37(阿魏酸)具有最佳药物样特性,与VEGFR具有较高的结合能力,通过体外Biacore分析得到进一步验证.To screen the anti-tumor activity of acids in Angelica with computer simulation,the Surflex-dock module of SYBYL was used for molecular dockingbetween small molecules and vascular endothelial growth factor receptors,the Total Score function was used to judge the binding ability of ligand molecules and screen active compounds.According to Lipinski's five rules,Filterby Lipinski module of Discovery Studio 2019 Clientwas used to conduct pre-screening and evaluation of drug-like properties.Swiss ADME and Discovery Studio software was used to analyze the ADMET.Finally,molecular dockingisusedto predict the interaction mode between compounds and target proteins.The results showed that compound 37(Ferulic acid)had the best drug like properties and high binding ability with VEGFR,which was further validated by in vitro Biacore analysis.

关 键 词：当归 抗肿瘤 阿魏酸 ADMET预测 VEGFR 

分 类 号：R932[医药卫生—生药学]