本研究采用高效液相色谱-四极杆飞行时间质谱技术(High performance liquid chromatography-time-of-flight mass spectrometry，HPLC-Q-TOF-MS)及分子对接技术筛选大叶藜中抗卵巢癌活性成分。获得大叶藜(Chenopodium hybridum L。)醇提物和大孔树脂精制物对卵巢癌OVCAR-3细胞抑制的影响，确定大叶藜抗卵巢癌活性部位，并采用HPLC-Q-TOF-MS技术分析活性部位的化学成分。选择5个重要的卵巢癌相关蛋白Caspase-3、Caspase-8、Caspase-9、BAX和EGFR，分别与大孔树脂精制物中的化学成分进行分子对接。发现大叶藜醇提物与大孔树脂精制物对OVCAR-3细胞增殖的抑制率随浓度增加而升高，其中大孔树脂精制物具有较强的抗卵巢癌活性;HPLC-Q-TOF-MS鉴定出大孔树脂精制物中13个化学成分，包括槲皮素-7-O-β-D-葡萄糖-3-O-α-L-鼠李糖苷、山柰酚等12个黄酮类成分和1个酚酸类成分绿原酸;分子对接结果说明，13个成分与5个靶点之间具有较高亲和力，其中槲皮素-7-O-β-D-葡萄糖-3-O-α-L-鼠李糖苷与山柰酚-3-O-α-L-鼠李糖苷-7-O-β-D-木糖苷与各靶点间结合较好。研究证明，大叶藜抗卵巢癌活性部位为大孔树脂精制物，其活性成分主要为黄酮，具有较好的抗卵巢癌作用。
Screening of Anti-Inflammatory Active Components of Chenopodium hy-bridum Based on High Performance Liquid Chromatography-Time-of-Flight Mass Spectrometry and Molecular Docking Technology
In this study,high performance liquid chromatography-quadrupole time-of-flight mass spectrometry(HPLC-Q-TOF-MS)and molecular docking technology were used to screen the anti-ovarian cancer active components in Chenopodium hybridum L..The effects of ethanol extracts and macroporous resin extracts of C.hybridum on the inhibition of ovarian cancer OVCAR-3 cells were studied,and the anti-ovarian cancer active parts of C.hybridum.were determined.The chemical composition of the active part was analyzed by HPLC-Q-TOF-MS.Five important ovarian cancer-related proteins,Caspase-3,Caspase-8,Caspase-9,BAX and EGFR,were selected to carry out mol-ecular docking with the chemical components in the refined macroporous resin.It was found that the inhibition rate of ethanol extract of C.hybridum.and macroporous resin refined product on OVCAR-3 cell proliferation increased with the increase of concentration,and macrop-orous resin refined product had strong anti-ovarian cancer activity.HPLC-Q-TOF-MS identified 13 chemical components in the refined ma-croporous resin,including 12 flavonoids such as quercetin-7-O-β-D-glucose-3-O-α-L-rhamnoside,kaempferol,and one phenolic acid,chlorogenic acid.The molecular docking results showed that 13 components had high affinity with 5 targets,among which quercetin-7-O-β-D-glucose-3-O-α-L-hamnoside and kaempferol-3-O-α-L-rhamnoside-7-O-β-D-ylosidide had good binding with each target.It is con-firmed that the active part of C.hybridum.against ovarian cancer is refined macroporous resin,and its active component is mainly flavon-oids,which has a good anti-ovarian cancer effect.
Chenopodium hybridumhigh performance liquid chromatography-quadrupole time-of-flight mass spectrometrymolecular dockinganti-ovarian cancer
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