中国中药杂志

2020, v.45(12) 2881-2890

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基于分子对接技术虚拟筛选红花中抗心肌缺血活性组分
Virtual screening of components of safflower against myocardial ischemia based on molecular docking technology

李志立;杨冰;翟艳敏;封亮;贾晓斌;
LI Zhi-li;YANG Bing;ZHAI Yan-min;FENG Liang;JIA Xiao-bin;School of Pharmacy, Jiangsu University;School of Traditional Chinese Pharmacy, China Pharmaceutical University;

摘要(Abstract):

中药活性组分的筛选一直是现代中药制剂研究的重点和难点,随着生命科学、组学以及计算机技术的不断发展,中药活性组分的虚拟筛选技术慢慢走进人们的视野。分子对接技术为目前中药活性成分筛选的重要手段,不仅周期短,操作性强,而且还能避免了药理实验的稳定性差的缺点。红花提取物能有效缓解心肌缺血症状,但其活性组分尚不明确。该研究借助分子对接技术,在活性成分筛选的基础上对红花中抗心肌缺血活性组分进行虚拟筛选。从现有数据库以及相关文献报道中获得与心肌缺血相关性较高的46个化学成分和5个靶标蛋白,以地尔硫卓、曲美他嗪和维拉帕米3个上市药物分子为阳性对照分子,将各成分分别与5个靶点蛋白进行对接。根据对接得分及分子与靶点作用情况筛选活性成分,进而推测活性组分。结果筛选得到14个化学成分最具潜在抗心肌缺血活性,且均为黄酮类成分,所以推测黄酮组分为红花中最具潜在抗心肌缺血活性组分,该研究初步完成了红花抗心肌缺血活性组分的筛选,为后续研究奠定基础。
The screening of active components of traditional Chinese medicine has always been the focus and difficulty in modern research of Chinese medicine preparations. With the continuous development of life science, omics and computer technology, the virtual screening technology for active components of traditional Chinese medicine has gradually come into people′s vision. Molecular docking technology is an important method for screening active components of traditional Chinese medicine. It not only has a short cycle and strong operability, but also avoids the disadvantage of poor stability in pharmacological experiments. Safflower extract can effectively alleviate the symptoms of myocardial ischemia, but its active components are not clear. In this study, with use of the molecular docking technology, the active components in safflower against myocardial ischemic were virtually screened based on the screening method of active components. Forty-six chemical components and 5 target proteins which showed high correlation with myocardial ischemia were obtained from the existing database and related literature reports. With the molecules of three commercially available drugs diltiazem, trimetazidine and verapamil as positive control molecules, the compomnents were docked with 5 target proteins. Active components were screened according to docking scores and interactions between molecules and targets, and then the active ingredients can be inferred. Fourteen chemical components were screened to have the most potential anti-myocardial ischemic activity, and all of them were flavonoids. Therefore, it can be inferred that the flavonoid components are the most potential anti-myocardial ischemic components in safflower. The screening of active anti-myocardial ischemia components in safflower was completed in this study, laying the foundation for subsequent researches.

关键词(KeyWords): 红花;活性组分;分子对接;抗心肌缺血
safflower;active components;molecular docking;anti-myocardial ischemia

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基金项目(Foundation): 国家自然科学基金项目(81573620);; 中国药科大学双一流项目(CPU2018GF07,CPU2018PZQ19);; 国家重点研发计划项目(2018YFC1706900)

作者(Author): 李志立;杨冰;翟艳敏;封亮;贾晓斌;
LI Zhi-li;YANG Bing;ZHAI Yan-min;FENG Liang;JIA Xiao-bin;School of Pharmacy, Jiangsu University;School of Traditional Chinese Pharmacy, China Pharmaceutical University;

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