目的 通過液質聯(lián)用技術、體外藥效學及分子對接技術探究穿山龍抗心肌缺血的物質基礎和作用機制。方法 利用UPLC-Q TOF-MS技術確定穿山龍醇提物中的主要成分，比較不同質量濃度（40、10、4、0.4、0.004 mg/mL）的穿山龍醇提物對H9c2心肌細胞缺氧/復氧（H/R）損傷后細胞活力的影響。應用AutoDock軟件對潛在藥效物質和關鍵靶點進行分子對接，相關結果采用Cytoscape 3.6.1進行構圖和網(wǎng)絡拓撲結構分析。結果 從穿山龍的醇提物中鑒定出7個化學成分，并證明穿山龍醇提物對H/R損傷H9c2心肌細胞具有一定的保護作用。篩選出5種（薯蕷皂苷元、薯蕷皂苷、對羥基芐基酒石酸、原薯蕷皂苷、薯蕷次皂苷A）與抗心肌缺血相關的活性成分，5種活性成分的分子對接結果顯示潛在的藥效物質與關鍵靶點內皮一氧化氮合酶（NOS）2、NOS3、環(huán)氧化酶/細胞色素C氧化酶多肽II（COX2）、熱休克蛋白（HSP70）對接結果能量低于-8 kcal/mol。結論 穿山龍中的甾體皂苷類成分可能是其治療心肌缺血的物質基礎，穿山龍治療心肌缺血是多成分與多靶點相互作用的結果。

Objective To study the material basis and mechanism of anti-myocardial ischemia of Dioscoreae Nipponicae Rhizoma through LC-MS technology, pharmacodynamics in vitro, and molecular docking technology. Methods The UPLC-Q TOF-MS technology was used to identify the main compounds of Dioscoreae Nipponicae Rhizoma. The effects of methanol extracts of Dioscoreae Nipponicae Rhizoma with different concentrations (40, 10, 4, 0.4, and 0.004 mg/mL) on the viability of H9c2 myocardial cells after hypoxia/reoxygenation injury were observed. Autodock vina software was used to perform molecular docking between potential pharmacodynamic substances and key targets. The related results were mapped and analyzed by Cytoscape 3.6.1. Results Seven chemical components were identified from the methanol extract of Dioscoreae Nipponicae Rhizoma, and the methanol extract of Dioscoreae Nipponicae Rhizoma was proved to have a protective effect on H9c2 myocardial cells injury by hypoxia/reoxygenation. Furthermore, the components of DNR were screened and five active components (diosgenin, dioscin, piscidic acid, protodioscin, and prosapogenin A) related to anti-myocardial ischemia were identified. The results of molecular docking showed that the energy of potential pharmacodynamic substances with key targets NSO2, NSO3, COX2, and HSP70 was lower than -8 kcal/mol. Conclusion The compounds of Dioscoreae Nipponicae Rhizoma such as steroid saponins might be the material basis for the treatment of myocardial ischemia. Dioscoreae Nipponicae Rhizoma treatment of myocardial ischemia is the result of the interaction between multi-component and multi-target.

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國家自然科學青年基金項目（61603160）；江蘇省自然科學基金項目（BK20201464）；江蘇省高校自然科學研究面上項目（20KJB520011）；徐州市重點研發(fā)計劃項目（KC22113）