Study on antitumor mechanism of Qingre Xiaozheng drink by molecular docking method

Abstract

Abstract: AIM: To study the effect of Qingre Xiaozheng drink (QRXZD)on tumor growth and its mechanism.METHODS: Molecular docking serves as a method to simulate the interactions of Chinese medicine small molecules and TNF-α, Bcl-xl and CDK2 receptors by ligand-fit module of the software package Cerius2 4.10 made by Accelrys company, and we may predict QRXZD on anti-tumor mechanism.RESULTS: Fifteen molecules were shown to be better interactions with Bcl-xl than an original ligand, and thirty molecules were observed to be better interactions with TNF-αthan an original ligand. The number of molecule interacting with CDK2 was twenty three.Its mechanism could be direct toxicity for tumor cells to induce apoptosis;Simultaneously the mechanism might interfere the activity of CDK2 to stop tumor cell going ahead from G1 period to S period.CONCLUSION: Molecular docking method is simple, speedy and strong scientificness, which can be used to study the mechanism of the Chinese medicine.

Key words: molecular docking, Chinese medicine, apoptosis, cycle, cancer

CLC Number:

R965.2

CHEN Li-wu, ZHENG Chun-song, DU Jian. Study on antitumor mechanism of Qingre Xiaozheng drink by molecular docking method[J]. Chinese Journal of Clinical Pharmacology and Therapeutics, 2007, 12(3): 324-328.

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