红藤化学成分中端粒酶TERT基因激动剂的虚拟筛选  

Virtual Screening of Telomerase TERT Agonists from Sargentodoxacuneata

作　　者：汤建 徐滢滢 黄淑慧 刘梦 曹裕旻 闻崇炜[2] Tang Jian;Xu Yingying;Huang Shuhui;Liu Meng;Cao Yumin;Wen Chongwei(School of Chinese Medicine,Bozhou University,Bozhou 236800,China;School of Pharmacy,Jiangsu University,Zhenjiang 212013,China)

机构地区：[1]亳州学院中药学院,安徽亳州236800 [2]江苏大学药学院,江苏镇江212013

出　　处：《中国野生植物资源》2021年第9期1-4,共4页Chinese Wild Plant Resources

基　　金：安徽省高等学校自然科学研究项目(KJ2019ZD80);安徽省高校学科(专业)拔尖人才学术资助项目(gxbjZD50);亳州市第四批产业创新团队建设项目(BZI-4002);亳州学院科研项目(BYZ2018B02)。

摘　　要：目的:为了发现红藤中能够激活端粒酶逆转录酶(TERT)的化学成分。方法:检索文献和数据库,确定红藤中的小分子化合物(配体);使用AutodockVina软件与受体TERT(PDBID:5CQG)进行分子对接,根据结合能(打分值)确定潜在的激活TERT的化合物。结果:红藤中126种化合物与5CQG的结合能与化合物的结构类型具有明显的关系:黄酮类化合物(2R)-maesopsin-6-O-β-D-glucoside(111)和大黄素类化合物(113-117)与靶点蛋白5CQG的结合力最强,结合能绝对值均大于9 kcal/mol。其中大黄酚(114)的结合能最强,为-9.5 kcal/mol。苯丙酸类化合物和木脂素成分的结合能分值相对集中,处于-8.8~-6.5 kcal/mol范围内。所有化合物的结合能均弱于原配体BI⁃BR153(-10.9 kcal/mol)。结论:初步筛选出激活TERT的化合物,这将为进一步研究红藤成分的端粒酶调节作用和相关机制提供依据。Objective:To screen virtually the compounds isolated from Sargentodoxacuneata activating the telomerase reverse transcriptase(TERT).Methods:By researching literature and library databases,small molecular compounds(ligands)from S.cuneata were confirmed,and docked with receptor TERT(PDB ID:5CQG)by software AutoDockVina.The potential TERT agonists were screened virtually via the binding affinity(scores).Results:The affinity values were associated with the structures of 126 selected compounds.A flavonoid(2R)-maesopsin-6-O-β-D-glucoside(111)and emodin analogues(113-117)had most active binding affinity,with the absolute values above 9 kcal/mol.Among them,chrysoph anol(114)possessed the highest affinity of-9.5 kcal/mol.Phenylpropanoids and lignans had a narrow range of affinity values from-8.8 to-6.5 kcal/mol.Yet all were lower than-10.9 kcal/mol of control ligand BIBR1532.Conclusion:Some potential TERT agonists were screened virtually,which would help to study the regulating telomerase activity and its mechanism of S.cuneata.

关 键 词：红藤 端粒酶 端粒酶逆转录酶 分子对接 虚拟筛选 

分 类 号：R284[医药卫生—中药学]