Identification of a Potential Anticancer Target of Danshensu by Inverse Docking

被引：19

作者：

Chen, Shao-Jun ^{[1
,2
]}

Ren, Ji-Long ^{[2
]}

机构：

[1] Zhejiang Pharmaceut Coll, Dept Tradit Chinese Med, Ningbo, Zhejiang, Peoples R China

[2] Zhejiang Univ, Sch Med, Dept Basic Med Sci, Div Neurobiol & Physiol, Hangzhou 310003, Zhejiang, Peoples R China

来源：

ASIAN PACIFIC JOURNAL OF CANCER PREVENTION | 2014年 / 15卷 / 01期

关键词：

Danshensu; GTPas HRas; IdTarget; inverse docking; PharmMapper; pharmacological agents; HRAS GERMLINE MUTATIONS; PROTEIN TARGETS; SMALL-MOLECULE; AUTODOCK VINA; WEB SERVER; BINDING; EXTRACT; GROWTH; ACID;

D O I：

10.7314/APJCP.2014.15.1.111

中图分类号：

R73 [肿瘤学];

学科分类号：

100214 [肿瘤学];

摘要：

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.

引用

页码：111 / 116

页数：6

共 42 条

[1]

Selective Flexibility of Side-Chain Residues Improves VEGFR-2 Docking Score using AutoDock Vina [J].