中国中药杂志

2019, v.44(07) 1436-1441

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基于分子模拟技术的豨莶通栓制剂调脂作用机制及剂型选择研究
Lipid regulation mechanism and dosage form selection of Xixian Tongshuan Preparation based on molecular simulation methods

雒银珍;赵博文;陈茜;谷宇;张燕玲;
LUO Yin-zhen;ZHAO Bo-wen;CHEN Xi;GU Yu;ZHANG Yan-ling;State Laboratory of Traditional Chinese Medicine Information Engineering, State Administration of Traditional Chinese Medicine, School of Chinese Material Medica, Beijing University of Chinese Medicine;

摘要(Abstract):

动脉粥样硬化是脑卒中发生的主要原因,而血脂异常是动脉粥样硬化最重要的危险因素。该文利用8个关键降脂靶点有效成分辨识模型NPC1L1,HMG-CoA还原酶,SQS,MTP,CETP抑制剂及PPARα,LXRα,LXRβ激动剂药效团和分子对接模型,对豨莶通栓制剂13味中药化学成分构成的中药小分子数据库进行虚拟筛选。筛选结果提示,该制剂通过桃仁中的prupersin A与天麻中的牡丹苷A、川芎中的柠檬黄素-β-D-葡萄糖苷、半夏中的2′-(2,3-二羟基苯甲酰)-獐牙菜苷与三七中的槲皮苷、天麻中的4-叔丁基-2-[(5-叔丁基-2-羟基-苯基)甲氧基甲基]-6(羟甲基)苯酚4组潜在活性化合物分别作用于靶点NPC1L1,HMG-CoA还原酶,LXRβ及SQS发挥调脂作用,且大部分潜在活性化合物的性质及提取工艺与豨莶通栓胶囊的制备工艺相吻合,表明在豨莶通栓制剂现有的2种剂型中,胶囊剂较丸剂更具优势。该研究分析了豨莶通栓胶囊调脂治疗脑卒中的药效物质基础及作用机制,为其进一步研发与临床应用提供了依据。
Atherosclerosis is the main cause of stroke, and dyslipidemia is the most important risk factor for atherosclerosis. In this paper, pharmacophore and molecular docking models of eight key lipid-lowering targets, namely NPC1 L1, HMG-CoA reductase, SQS, MTP, CETP, PPARα, LXRα and LXRβ, were used to screen out the small molecular database of traditional Chinese medicine(TCM), which was made up of ingredients of thirteen Chinese herbal medicines contained in Xixian Tongshuan Preparation. The screening results indicated that the preparation could showed an effect in regulating lipid on target NPC1 L1, HMG-CoA reductase, LXRβ and SQS through four groups of potential active compounds, namely prupersin A in peach kernel and suffruticoside A in gastrodiaelata, limocitrin-β-D-glucoside in Ligusticum chuanxiong, 2′-(2,3-dihydroxybenzoyl)-sweroside in Pinellia ternate and quercitrin in Panax notoginseng, 4-tert-butyl-2-[(5-tert-butyl-2-hydroxy-phenyl)methoxy-methyl]-6-(hydroxymethyl)phenol in Gastrodia elata. Moreover, the properties and extraction process of the most potentialactive compounds were consistent with the preparation process of Xixian Tongshuan Capsules, which indicated that the capsule had more advantages than the pill in the existing two dosage forms of Xixian Tongshuan Preparation. This study analyzed the pharmacodynamic basis and mechanism of Xixian Tongshuan Capsules in regulating lipid for treating stroke, and provided evidence for its further research and clinical application.

关键词(KeyWords): 脑卒中;血脂异常;豨莶通栓制剂;剂型;药效团;分子对接
stroke;dyslipidemia;Xixian Tongshuan Preparation;dosage form;pharmacophore;molecular docking

Abstract:

Keywords:

基金项目(Foundation): 国家自然科学基金项目(81573831,81430094);; 豨莶通栓胶囊作用机制解析研究(2020071720269)

作者(Author): 雒银珍;赵博文;陈茜;谷宇;张燕玲;
LUO Yin-zhen;ZHAO Bo-wen;CHEN Xi;GU Yu;ZHANG Yan-ling;State Laboratory of Traditional Chinese Medicine Information Engineering, State Administration of Traditional Chinese Medicine, School of Chinese Material Medica, Beijing University of Chinese Medicine;

Email:

DOI: 10.19540/j.cnki.cjcmm.20190111.004

参考文献(References):

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