目的 运用网络药理学的方法研究中药砂仁的药理作用机制。方法 通过体外实验验证中药砂仁的镇痛药效。进一步通过系统药理学平台及大量文献检索,建立中药砂仁的潜在活性成分、作用靶点及分子通路。最后通过分子操作环境(molecular operating environment)软件进行分子对接验证。结果 体外实验发现,砂仁水提物在质量浓度为0~100 μg·mL-1的范围内对环氧化酶-2活性产生抑制作用,并测得其IC50约为19.20 μg·mL-1,说明砂仁水提物具有镇痛药理作用。TCMSP网络药理学研究平台结合文献调研共发现18个潜在活性成分,60个潜在有效靶点,涉及神经活性配体-受体相互作用等信号通路。结论 本研究在体外水平验证了砂仁水提物的镇痛药理作用,并且从网络药理学层面探讨了其镇痛作用机制,发现砂仁可能是通过γ-氨基丁酸受体、环氧化酶、电压门控Na+通道蛋白等途径发挥其镇痛作用。本研究为砂仁镇痛药理机制研究提供新的观点,同时也为临床用药提供理论依据。
Abstract
OBJECTIVE To explore the pharmacological mechanism of traditional Chinese medicine (TCM) Amomi Fructus by network pharmacology. METHODS The analgesic effect of Amomi Fructus was firstly investigated by in vitro experiment. Then, a compound database of Amomi Fructus was established by analyzing related literatures and network pharmacology method. At last, molecular docking techniques were performed to evaluate the interaction of potential active ingredients of Amomi Fructus with predicted protein targets. RESULTS It was found that the active constituents of Amomi Fructus had inhibitory effects on cyclooxygenase-2 activity in the range of 0-100 μg·mL-1, and the IC50 was measured to be 19.20 μg·mL-1, indicating its potential analgesic effect. By TCMSP database and CNKI database analysis, a total number of 18 potential active ingredients and 60 predicted protein targets were obtained. CONCLUSION The research confirms the analgesic effect of Amomi Fructus by in vitro experiment. It is discovered that the analgesic effect of Amomi Fructus is possibly involved with the interaction with gamma-aminobutyric-acid receptor, prostaglandin G/H synthase, and sodium channel proteins. This study provides a new perspective for the study of the analgesic mechanism of Amomi Fructus.
关键词
砂仁 /
靶点预测 /
网络药理学 /
活性成分 /
分子对接
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Key words
Amomi Fructus /
target prediction /
network pharmacology /
active ingredient /
molecular docking
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中图分类号：
R965
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脚注
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基金
国家自然科学基金项目资助(81660602); 遵义市科技计划项目资助([2018]21)
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