Study on anti-tumor mechanism of Chinese medicine Fuzhengyiliufufang by molecular docking method

Abstract

Abstract: AIM: To investigate the anti-tumor effects of Chinese medicine Fuzhengyiliufufang (FZYLFF) and its mechanism. METHODS: Molecular docking was apllied to simulate the interactions between Chinese medicine small molecules and TNF-α, IL-2 receptors respectively, with the aid of ligand-fit module in the software package Cerius2 4.10 of Accelrys company, to predict the effects of FZYLFF on anti-tumor. RESULTS: According to the dockscore of original ligand and the receptor as threshold value, thirty-seven molecules were predicted to have good interactions with TNF-αand ten molecules with IL-2. CONCLUSION: FZYLFF is a promising Chinese medicine for tumor therapy.Its mechanism is possibly attributed to indirect inhibition by interfering inflammatory cell factors and enhancing immunoregulation.

Key words: Chinese herbal medicine, plant preparations, molecular docking, IL-2, TNF-α, cancer

CLC Number:

R965.2

ZHENG Chun-song, CHEN Li-wu, DU Jian, YE Hong-zhi. Study on anti-tumor mechanism of Chinese medicine Fuzhengyiliufufang by molecular docking method[J]. Chinese Journal of Clinical Pharmacology and Therapeutics, 2007, 12(8): 892-895.

References

1 杨沁, 路景涛, 王斌, 等.黄芪总甙的抗炎作用及其作用机制探索[J].中国临床药理学与治疗学, 2001;6:21-24.
2 毛春芹, 高士英.女贞子不同炮制品抗炎抑菌作用研究[J].中成药, 1996;18:17-18.
3 Fremann DM,Wenck MA, Engel JC, et al.Efficient identification of inhabits targeting the close active site conformation of the HPRT from trypanosoma cruzi[J].Chem Biol, 2000;7:957.
4 徐筱杰.中药复方的计算机模拟研究[J].化学进展,1999;11:202-204.
5 魏永燕, 刘培勋.中药复方现代研究新技术新方法的进展[J].中国中西医结合杂志, 2005;25:1050-1052.
6 周家驹, 谢桂荣, 严新建, 主编.中药原植物化学成分手册[M].第1 版.北京:化工工业出版社, 2004:81-850.
7 Qiao XB, Hou TJ, Zhang W, et al.A 3D structure database of components from Chinese traditional medicinal herbs[J].J Chem Inf Comp Sci, 2002;42:481.
8 Arkin MA, Randal M, De Lano WL, et al.Binding of small molecules to an adaptive protein-protein interface [J].Proc Natl Acad Sci, 2003;100:1603-1608.
9 He MM, Smith AS, Oslob JD, et al.Small-molecule inhibition of TNF-alpha[J].Science, 2005;310:1022-1025.
10 郭伟剑, 郑磊贞, 沈伟, 等.胃肠道肿瘤病人血清四种因子的检测[J].肿瘤学杂志, 2001;7:275-276.
11 Sutter MC,Wang YX.Recent cardiovascular drugs from Chinese medicine plants[J].Cardiovasc Res, 1993;27:1891-1910.
12 范岚, 谢海棠, 周宏灏.中西医合用治疗肿瘤的相互作用及其机制探讨[J].中国临床药理学与治疗学, 2007;12:134-139.
13 徐筱杰, 侯廷军, 乔学斌, 主编.计算机辅助药物分子设计[M].第1 版.北京:化学工业出版社, 2004:345-350.
14 徐明, 胡秀萍, 朱虹, 等.黄芪总提物的免疫调节作用[J].中药药理与临床, 2005;21:27-29.
15 郑振, 沈自尹, 俞红.灵芝复康宝对荷瘤鼠IL-2 及TNF-α的诱生作用[J].癌症, 1999;18:379-381.
16 甄永苏, 主编.抗肿瘤药物研究与开发[M].第1 版.北京:化工工业出版社, 2004:101-116.

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