通过反向对接鉴定丹参素的潜在抗癌靶点。
Identification of a potential anticancer target of danshensu by inverse docking.
作者信息
Chen Shao-Jun, Ren Ji-Long
机构信息
Department of Traditional Chinese Medicine, Zhejiang Pharmaceutical College, Ningbo, China E-mail :
出版信息
Asian Pac J Cancer Prev. 2014;15(1):111-6. doi: 10.7314/apjcp.2014.15.1.111.
OBJECTIVE
To study potential targets of Danshensu via dual inverse docking.
METHOD
PharmMapper and idTarget servers were used as tools, and the results were checked with the molecular docking program autodock vina in PyRx 0.8.
RESULT
The disease-related target HRas was rated top, with a pharmacophore model matching well the molecular features of Danshensu. In addition, docking results indicated that the complex was also matched in terms of structure, H-bonds, and hydrophobicity.
CONCLUSION
Dual inverse docking indicates that HRas may be a potential anticancer target of Danshensu. This approach can provide useful information for studying pharmacological effects of agents of interest.
目的
通过双重反向对接研究丹参素的潜在靶点。
方法
使用PharmMapper和idTarget服务器作为工具，并使用PyRx 0.8中的分子对接程序autodock vina检查结果。
结果
疾病相关靶点HRas排名第一，其药效团模型与丹参素的分子特征匹配良好。此外，对接结果表明该复合物在结构、氢键和疏水性方面也相互匹配。
结论
双重反向对接表明HRas可能是丹参素潜在的抗癌靶点。该方法可为研究相关药物的药理作用提供有用信息。
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