基于网络药理学探讨阿帕替尼治疗乳腺癌的作用机制

朱婉婷, 范雪梅, 位华, 王义明, 李小芳, 王淑美, 陈万生, 罗国安

中国药学杂志 ›› 2016, Vol. 51 ›› Issue (18) : 1569-1573.

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中国药学杂志
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中国药学杂志 ›› 2016, Vol. 51 ›› Issue (18) : 1569-1573. DOI: 10.11669/cpj.2016.18.007
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基于网络药理学探讨阿帕替尼治疗乳腺癌的作用机制

  • 朱婉婷1,2, 范雪梅2*, 位华3, 王义明2, 李小芳2, 王淑美1*, 陈万生3, 罗国安2
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Mechanism Research of Apatinib-Treated Breast Cancer Based on Network Pharmacology

  • ZHU Wan-ting1,2, FAN Xue-mei2*, WEI Hua3, WANG Yi-ming2 , LI Xiao-fang2, WANG Shu-mei1*, CHEN Wan-sheng3, LUO Guo-an2
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摘要

目的 探讨抗癌新药阿帕替尼治疗乳腺癌的潜在作用靶点和作用机制。方法 研究采用PharmMapper反向分子对接技术结合生物信息学分析,预测阿帕替尼的潜在作用靶点,并采用分子对接软件Autodock 4.0将预测得到的蛋白靶点与阿帕替尼进行分子对接分析,研究阿帕替尼化合物与靶蛋白的相互作用。结果 研究发现,4个蛋白Cell division protein kinase 2、GTPase HRas、NONE和CytochromeP450 2C9可能是阿帕替尼治疗乳腺癌的潜在重要作用靶点。阿帕替尼与这4个蛋白靶点之间有较稳定的氢键结合,并且具有较低的结合自由能,结合稳定。结论 阿帕替尼可能通过调控Cell division protein kinase 2、GTPase HRas、NONE和CytochromeP450 2C9的功能或生物作用来参与乳腺癌的治疗。本实验为阿帕替尼治疗乳腺癌的作用机制的深入探讨提供了理论依据和线索。

Abstract

OBJECTIVE To study the potential targets and action mechanism of apatinib-treated breast cancer. METHODS Combination with bioinformatic analysis, PharmMapper reverse docking technology was used to predict potential targets of apatinib and docking was performed using Autodock 4.0 to examine the interaction of aptinib wih predicted protein targets. RESULTS Cell division protein kinase 2,GTPase HRas, NONE and cytochrome P450 2C9 were found to be the potential targets of apatinib-treated breast cancer. Stable hydrogen bonds were formed between apatinib and the four predicted targets, and the binding free energy was low. CONCLUSION Apatinib maybe participate the functional regulation or biological action of cell division protein kinase 2, GTPase HRas, NONE and Cytochrome P4502C9 to treat breast cancer, which provides a theoretical basis and a clue for further exploration of the mechanism research of apatinib-treated breast cancer.

关键词

阿帕替尼 / 乳腺癌 / 网络药理学 / 靶点预测 / 分子对接

Key words

apatinib / breast cancer / network pharmacology / target predict / molecular docking

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朱婉婷, 范雪梅, 位华, 王义明, 李小芳, 王淑美, 陈万生, 罗国安. 基于网络药理学探讨阿帕替尼治疗乳腺癌的作用机制[J]. 中国药学杂志, 2016, 51(18): 1569-1573 https://doi.org/10.11669/cpj.2016.18.007
ZHU Wan-ting, FAN Xue-mei, WEI Hua, WANG Yi-ming , LI Xiao-fang, WANG Shu-mei, CHEN Wan-sheng, LUO Guo-an. Mechanism Research of Apatinib-Treated Breast Cancer Based on Network Pharmacology[J]. Chinese Pharmaceutical Journal, 2016, 51(18): 1569-1573 https://doi.org/10.11669/cpj.2016.18.007
中图分类号： R965   

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基金

国家自然科学基金重点资助项目(81130066);青年科学基金资助项目(81302731)
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