目的 通過網(wǎng)絡(luò)藥理學(xué)和分子對接技術(shù)探討巴戟天治療膝骨關(guān)節(jié)炎的作用靶點(diǎn)及分子機(jī)制。方法 利用TCMSP、ETCM、BATMAN-TCM數(shù)據(jù)庫篩選巴戟天的有效成分及相關(guān)靶基因，利用OMIM、GeneCards、DisGeNET數(shù)據(jù)庫獲取膝骨關(guān)節(jié)炎相關(guān)靶基因，篩選共同靶點(diǎn)并構(gòu)建“藥物–成分–靶點(diǎn)”網(wǎng)絡(luò)與蛋白質(zhì)相互作用（PPI）網(wǎng)絡(luò)，進(jìn)行交集靶點(diǎn)的基因主體（GO）及京都基因與基因組百科全書（KEGG）富集分析，并展開分子對接驗(yàn)證。結(jié)果 篩選出巴戟天83個活性成分，與膝骨關(guān)節(jié)炎相關(guān)的364個共同靶點(diǎn)，其中信號轉(zhuǎn)導(dǎo)和轉(zhuǎn)錄激活因子3（STAT3）、非受體酪氨酸激酶（SRC）、AP-1基因（JUN）、等為核心靶點(diǎn)。GO和KEGG富集分析結(jié)果顯示巴戟天治療膝骨關(guān)節(jié)炎主要與炎癥、脂質(zhì)代謝、信號調(diào)控有關(guān)。分子對接結(jié)果表明，巴戟天的有效成分與JUN、蛋白激酶B1（Akt1）、絲裂原活化蛋白激酶1（MAPK1）、非受體型蛋白酪氨酸磷酸酶11（PTPN11）有良好的結(jié)合性。結(jié)論 巴戟天可能通過減輕炎癥反應(yīng)、調(diào)節(jié)軟骨細(xì)胞的凋亡等，有效緩解膝骨關(guān)節(jié)炎患者的癥狀并延緩疾病進(jìn)程，為后續(xù)實(shí)驗(yàn)研究提供方向。

Objective To explore the action targets and molecular mechanisms of Morinda officinalis in reatment of knee osteoarthritis through network pharmacology and molecular docking technology. Methods TCMSP, ETCM, and BATMAN-TCM database was used to screen the active ingredients and related target genes of Morinda officinalis. OMIM, GeneCards, and DisGeNET databases were integrated to obtain knee osteoarthritis-related target genes. The intersection targets were screened, and the “drug – ingredient -target” network and PPI network were constructed. GO and KEGG enrichment analyses of the intersection targets were performed, and molecular docking verification was carried out. Results 83 Active ingredients of Morinda officinalis and 364 intersection targets related to knee osteoarthritis were screened out, among which STAT3, SRC, JUN, etc. were the core intersection targets. The results of GO and KEGG enrichment analyses showed that the treatment of knee osteoarthritis with Morinda officinalis was mainly related to inflammation, lipid metabolism, and signal regulation. The molecular docking results indicated that the active ingredients of Morinda officinalis had good binding ability with JUN, Akt1, MAPK1, and PTPN11. Conclusion Morinda officinalis may effectively relieve the symptoms of knee osteoarthritis patients and delay the disease process by reducing the inflammatory response and regulating the apoptosis of chondrocytes, providing a direction for subsequent experimental research.

R285.5

北京中醫(yī)藥大學(xué)重點(diǎn)攻關(guān)項(xiàng)目（2020-JYB-ZDGG-142-5）