目的 探討抗幽門螺桿菌（HP）活性揮發(fā)油的藥效物質(zhì)，初步預(yù)測(cè)潛在活性成分及其作用機(jī)制。方法 微量稀釋法（96 微孔板）測(cè)定丁香、廣藿香、紫蘇、牛至、枳實(shí)、厚樸、薄荷、肉桂 8 種揮發(fā)油對(duì) HP 的抑制率，篩選出抑菌活性最強(qiáng)的 3種揮發(fā)油。氣相色譜-質(zhì)譜法聯(lián)用（GC-MS）分析 3 種揮發(fā)油的化學(xué)成分，利用 TCMSP、Swiss Target Prediction、PubChem數(shù)據(jù)庫獲取 3 種揮發(fā)油主要活性成分及其對(duì)應(yīng)靶點(diǎn)信息；網(wǎng)絡(luò)藥理學(xué)技術(shù)預(yù)測(cè)其潛在活性成分、相關(guān)通路及關(guān)鍵靶點(diǎn)；AUTO DOCK Vina 軟件對(duì)核心成分及關(guān)鍵靶點(diǎn)基因進(jìn)行分子對(duì)接，初步驗(yàn)證潛在活性成分及關(guān)鍵靶點(diǎn)。結(jié)果 廣藿香、牛至和肉桂揮發(fā)油抑制 90% 細(xì)菌生長(zhǎng)的最低藥物濃度（MIC₉₀）分別為 0.250、0.250、0.125 μL·mL^-1，具有較強(qiáng)的抑菌活性；從以上 3 種揮發(fā)油中分別鑒定出 27、26、15 個(gè)化學(xué)成分，共篩選出 15 個(gè)活性成分，涉及 232 個(gè)基因靶點(diǎn)，影響了與抑制 HP相關(guān)的癌癥通路、化學(xué)致癌-受體激活及 EGFR 酪氨酸激酶抑制劑耐藥性等 275 條信號(hào)通路；分子對(duì)接驗(yàn)證結(jié)果顯示 3 種揮發(fā)油抗 HP 與 SRC 蛋白密切相關(guān)，15 個(gè)活性成分與關(guān)鍵靶點(diǎn) SRC 的結(jié)合較為穩(wěn)定。結(jié)論 廣藿香、牛至、肉桂 3 種活性揮發(fā)油通過多成分、多靶點(diǎn)、多通路的形式發(fā)揮抗 HP 作用。

Objective To screen the volatile oils with anti-Helicobacter pylori (HP) activity from eight plant volatile oils, to explore their pharmacodynamic substances, and to preliminarily predict the potential active components and their mechanisms of action. Methods The inhibition rates of eight volatile oils against HP were determined by microdilution (96 microtiter plate), and the top three volatile oils with antibacterial activity were screened out. The chemical compositions of the three volatile oils were analyzed by Gas Chromatography-Mass Spectrometry (GC-MS), and the information of the three volatile oils and their corresponding targets were obtained by using TCMSP, Swiss Target Prediction, and Pub Chem databases; Network pharmacology techniques were used to predict the potential active ingredients, related pathways and key targets; AUTO DOCK vina software was used to perform molecular docking on the genes of the core ingredients and key targets, and the potential active ingredients and key targets were preliminarily verified. Results The minimum inhibitory concentration (MIC₉₀) of volatile oils of Pogostemonis Herba, Origani Herba, and Cinnamomi Cortex were 0.250, 0.250 and 0.125 μL·mL^-1, respectively, with strong bacteriostatic activity. The three volatile oils identified 27, 26 and 15 chemical components respectively, and a total of 15 active components were screened, including 232 gene targets, affecting pathways in cancer, chemical carcinogenesis-receptor activation and EGFR tyrosine kinase inhibitor resistance (EGFR), which are related to the inhibition of HP. Comparative molecular docking validation showed that the three volatile oils against HP were closely related to SRC proteins, and the 15 active ingredients obtained from the screening showed more stable binding to the key target SRC. Conclusion The three active volatile oils (Pogostemonis Herba, Origani Herba, and Cinnamomi Cortex) exerted anti-HP effects through multi-components, multi-targets and multi-pathways, which provided a scientific basis for further elucidation of the anti-HP mechanism of volatile oils.

R285.5

國(guó)家重點(diǎn)研發(fā)計(jì)劃中醫(yī)藥現(xiàn)代化研究重點(diǎn)專項(xiàng)（2017YFC1701000）