摘要
运用计算机辅助药物设计寻找天平草植物中抗肿瘤的活性成分。在知网数据库中搜索其主要化学成分,在Sybyl软件中,将化学成分与抗肿瘤相关的16个靶点进行分子对接,通过对接打分函数(Total Score≥7)筛选出活性成分。采用Discovery Studio软件分析了结合较好的蛋白与小分子化合物的相互作用力,结果表明,11β,13-二氢莴苣素8-O-对甲氧基苯乙酸酯与谷氨酸受体3(GRM3)结合最好;3β-羟基-12(13)-烯-齐墩果烷-11-酮与法尼基转移酶(FTase)结合最好;豆甾-5-烯-3β-醇-7-酮与组蛋白去乙酰化酶(HDAC)结合最好。
To find the anti-tumor compounds of Lactuca tatarica using computer aided drug design.The main chemical components were searched in the CNKI databases and molecularly docked with 16 tumor related protein using SYBYL software.The active ingredients were screened by the docking scoring function(Total scored≥7).The binding force of the best protein complexes were analyzed using Discovery Studio software.The results showed that 11β,13-Dihydrolactucin-8-O-pmehtoxyPhenylacetate has the best combination with GRM3,3β-hydroxyl-12(13)-en-olean-11-one has the best combination with FTase,Sitmast-5-en-3β-ol-7-noe has the best combination with HDAC.
作者
伏苗
刘新桥
覃竹宇
雷国俊
袁桥玉
Fu Miao;Liu Xin-qiao;Qin Zhu-yu;Lei Guo-jun;Yuan Qiao-yu
出处
《化工设计通讯》
CAS
2023年第4期188-190,196,共4页
Chemical Engineering Design Communications
基金
湖北省重点研发任务项目(2020BGB004)
国家重点研发计划项目(2018YFC1708004)。
关键词
天平草
抗肿瘤
分子对接
计算机辅助药物设计
多靶点
Lactuca Tatarica
anti-tumor
molecular docking
computer aided drug design
multi-targt
