摘要
分别采用idTarget、Pharm Mapper在线反向分子对接软件预测虫草素和三磷酸虫草素的靶标蛋白（药效团匹配蛋白）,用Ledock分子对接软件模拟虫草素、三磷酸虫草素与靶标蛋白的结合构象,用Lig Plus软件分析结合构象活性口袋内残基与配体的相互作用。反向分子对接结果表明：三磷酸虫草素与靶标蛋白的自由结合能比虫草素与靶标蛋白的自由结合能低。分子对接结果表明：与虫草素相比,三磷酸虫草素与靶标蛋白活性口袋内的氨基酸残基可形成更多的氢键,且三磷酸虫草素和靶标蛋白有较好的几何匹配,其自由结合能也较低,其结合构象更稳定。根据正向、反向分子对接结果,认为三磷酸虫草素是虫草素进入人体内发挥生物活性的主要物质。
Target protein （pharmacophore matching protein） of cordycepin and cordycepin triphosphate were predicted using the reverse molecular docking method of idTarget and PharmMapper online servers. Ledock, molecular docking software was used for simulating the combined conformation of cordycepin and cordycepin triphosphate with target proteins. Software LigPlus was employed to analyze the interaction between the activity pocket residues with ligand of combined conformation. The molecular simulation combined conformation showed that the free combination of cordycepin triphosphate and target proteins was lower than showed that more hydrogen bonds were formed by amino those of cordycepin. The result of molecular docking acid residues from cordycepin triphosphate and target proteins activity pocket. The combined conformation was much stable with the presence of target proteins, and the geometric match between cordycepin triphosphate and target proteins was better as lower free combination energy compared to cordycepin. The cordycepin triphosphate was supposed to be the substance exerted biological activity when cordycepin entered into human body. Hence, we could draw the conclusion that triphosphate cordycepin was the main material with biological activity.
出处
《湖南农业大学学报（自然科学版）》
CAS
CSCD
北大核心
2016年第3期262-267,共6页
Journal of Hunan Agricultural University(Natural Sciences)
基金
中央高校基本科研业务费专项（DL11CA01）
哈尔滨市科技创新人才研究专项（RC2012QN002074,2014FF6CJ002）
黑龙江省科技攻关项目（GB088202）
关键词
蛹虫草
虫草素
三磷酸虫草素
分子模拟
靶标蛋白
自由结合能
Cordyceps militaris （L.ex.Fr） Link
cordycepin
triphosphate cordycepin
molecular simulation
targetproteins
free combination
