基于高效液相色谱-四极杆飞行时间质谱技术和分子对接技术分析筛选大叶藜抗卵巢癌活性成分
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
杨淑莉 1程端端 2司丽慧 1贾妍 1李佳慧 1曾祚萍 1林瑞新1
作者信息
- 1. 吉林大学第二医院,吉林 长春 130041
- 2. 长春中医药大学吉林省人参科学研究院,吉林 长春 130117
- 折叠
摘要
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.
Abstract
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.
关键词
大叶藜/高效液相色谱-四极杆-飞行时间质谱技术/分子对接/抗卵巢癌Key words
Chenopodium hybridum/high performance liquid chromatography-quadrupole time-of-flight mass spectrometry/molecular docking/anti-ovarian cancer引用本文复制引用
基金项目
吉林省科技发展计划(20200404084YY)
出版年
2024
国家科技期刊平台
NSTL
万方数据