【摘要】：采用化學(xué)空間、分子對接、網(wǎng)絡(luò)技術(shù)等計(jì)算機(jī)藥理學(xué)方法,研究古方"四物湯"治療銀屑病的藥理學(xué)作用機(jī)制。結(jié)果表明:(1)四物湯中分子在化學(xué)空間上具有類藥性質(zhì);(2)運(yùn)用分子對接方法將四物湯中295個(gè)化合物與銀屑病51個(gè)公認(rèn)的靶標(biāo)相互聯(lián)系,分析四物湯治療銀屑病的可能作用機(jī)理及活性分子、有效成分群,揭示了四物湯多靶點(diǎn)、多藥物、多途徑的分子作用機(jī)制;(3)通過復(fù)雜網(wǎng)絡(luò)分析探索四物湯治療銀屑病的配伍規(guī)律。結(jié)論:四物湯具有較好口服吸收性質(zhì):通過分子-靶標(biāo),靶標(biāo)-靶標(biāo)和分子-分子的網(wǎng)絡(luò)分析推測四物湯主要是通過金屬蛋白酶、表皮生長因子受體、一氧化氮合酶等抗銀屑病表皮增殖、血管生成及異常的免疫調(diào)節(jié)機(jī)制:當(dāng)歸在四物湯治療銀屑病中發(fā)揮重要的作用。
[Abstract]:The pharmacological mechanism of "Siwu Tang" in treating psoriasis was studied by means of chemical space, molecular docking and network technology. The results showed that: (1) the molecules in Siwu decoction had drug-like properties in chemical space; (2) the molecular docking method was used to connect 295 compounds in Siwu decoction with 51 recognized targets of psoriasis. The possible mechanism of Siwu decoction in the treatment of psoriasis was analyzed, and the active molecules and active component groups were also analyzed. The multiple targets of Siwu decoction were revealed. The molecular mechanism of multi-drug and multi-pathway; (3) to explore the compatibility of Siwu decoction in the treatment of psoriasis by complex network analysis. Conclusion: Siwu decoction has good oral absorption properties: through the network analysis of molecular-target, target-target and molecular-molecular, it is supposed that Siwu decoction is mainly through metalloproteinases, epidermal growth factor receptor, and so on. Nitric oxide synthase and other anti-psoriatic epidermis proliferation, angiogenesis and abnormal immunomodulatory mechanism: Angelica sinensis plays an important role in the treatment of psoriasis.
【作者單位】： 廣州中醫(yī)藥大學(xué)第二臨床學(xué)院;北京大學(xué)化學(xué)與分子工程學(xué)院;廣東省中醫(yī)院;
【基金】：國家自然科學(xué)基金資助項(xiàng)目(81273964) 廣東省財(cái)政專項(xiàng):中醫(yī)藥治療銀屑病的系列研究(201105)
【分類號】：TP393.0;R285.5

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