摘要
目的:利用反向分子对接技术预测茯苓酸的潜在靶标。方法:采用PharmMapper在线服务器作为预测工具,选用PyRx0.8软件autodock vina模块进行分子对接验证。结果:预测得到茯苓酸与靶蛋白Transthyretin、Vitamin D3 receptor、corticosteroid11 beta dehydrogenase isozyme 1的结合较好,靶蛋白药效团模型与茯苓酸分子特征一致,分子对接显示茯苓酸与靶蛋白核心氨基酸有相互作用。结论:Transthyretin、Vitamin D3 receptor、Corticosteroid 11 beta dehydrogenase isozyme 1可能是茯苓酸潜在的靶点。
Objective ： To study potential targets of pachymic acid with inverse docking.Method ： The PharmMapper server were used as tool,and the result were checked by molecular docking program autodock vina in PyRx 0.8.Result： The relative diseases of potential targets transthyretin,vitamin D3 receptor,corticosteroid 11 beta dehydrogenase isozyme 1 were reported to fit well,which pharmacophore model were matched well to molecular feature of pachymic acid.And docking results indicated that the target protein interact with pachymic acid in key residues.Conclusion ： Transthyretin,vitamin D3 receptor,corticosteroid 11 beta dehydrogenase isozyme 1 may be the potential targets of pachymic acid.
出处
《中药药理与临床》
CAS
CSCD
北大核心
2013年第4期67-70,共4页
Pharmacology and Clinics of Chinese Materia Medica
基金
校科研资助项目(ZPCSR2012004)
