中文摘要：

目的 采用计算机虚拟筛选技术探讨解毒消癥饮治疗胃癌的作用机制。方法 先采用分子描述符计算和主成分分析法研究解毒消癥饮中148个化合物与32个抗肿瘤药物的化学空间信息分布,探讨其类药性质;再通过分子对接方法研究解毒消癥饮和肿瘤相关受体靶标如人表皮生长因子受体家族（epidermal growth factor receptor,EGFR;human epidermal growth factor receptor-2,HER-2）和环氧化酶-2（cyclooxygenase-2,COX-2）的相互作用情况,以探讨其治疗胃癌的分子机制。结果 解毒消癥饮所含分子与抗肿瘤药物有类药性,且更具多样性;解毒消癥饮中91个化合物与EGFR、HER-2和COX-2有着显著的活性抑制作用。结论 解毒消癥饮治疗胃癌的作用机制可能涉及到抑制肿瘤细胞增殖、侵袭转移及促细胞凋亡等方面,与胃癌发病机制相符合。

英文摘要：

Objective To explore the therapeutic mechanism of Jiedu Xiaozheng Decoction （JDXZD） in the treatment of gastric cancer using the computer-based virtual screening method. Methods The calculation of molecular descriptors and analysis of principal components were used to study the distribution of information on 148 compounds in JDXZD and 32 anticancer drugs in chemical space, and to evaluate the druglikeness of the compounds in JDXZD. Molecular docking was used to study the interactions between the compounds in JDXZD and tumor-related receptors such as epidermal growth factor receptor （EGFR）, hu- man epidermal growth factor receptor-2 （HER-2）, and cyclooxygenase-2 （COX-2）, and to explore the mo- lecular mechanism of JDXZD in the treatment of gastric cancer. Results The compounds in JDXZD resembled the anticancer drugs and had a higher diversity than the anticancer drugs. Ninety-one compounds in JDXZD exhibited substantial inhibitory effects on EGFR, HER-2, and COX-2. Conclusion The therapeu- tic mechanism of JDXZD in the treatment of gastric cancer might he associated with inhibition of prolifera- tion, invasion, and metastasis of tumor cells and promotion of apoptosis, which is in accord with the path- ogenesis of gastric cancer.