中国中药杂志

2020, v.45(10) 2431-2438

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基于药效团和分子对接技术对甘草中AChE抑制成分的虚拟筛选
Virtual screen of effective AChE inhibitory constituents from Glycyrrhizae Radix et Rhizoma based on pharmacophore and molecular docking

刘广欣;赵泽丰;解景;桑杰;梁业飞;钱明成;李翠芹;
LIU Guang-xin;ZHAO Ze-feng;XIE Jing;SANG Jie;LIANG Ye-fei;QIAN Ming-cheng;LI Cui-qin;Key Laboratory of the Ministry of Education for Medicinal Resources and Natural Pharmaceutical Chemistry, National Engineering Laboratory for Resource Development of Endangered Crude Drugs in Northwest of China, College of Life Sciences, Shaanxi Normal University;Biomedicine Key Laboratory of Shaanxi Province,Northwest University;School of Pharmaceutical Engineering & Life Science, Changzhou University;

摘要(Abstract):

该文对甘草中潜在作用于乙酰胆碱酯酶(acetylcholinesterase,AChE)靶点的抗痴呆活性物质进行研究,阐明其药效物质基础。通过收集文献中报道的具有AChE抑制活性的化合物信息,建立基于AChE配体的HipHop药效团模型,收集文献中报道的甘草中的成分并建立化合物库,对甘草中的成分与药效团进行匹配,随后采用柔性对接(flexible docking)手段对匹配到的小分子化合物与AChE靶点(PDB ID:4EY7)进行对接并评估其相互作用。通过文献检索共得到甘草中所包含的化学成分44种,建立甘草化合物库。随后通过测试集验证选出优选药效团04用于对甘草化合物库的虚拟筛选,经过匹配后得到6种甘草中潜在的抗AChE成分。随后通过分子模拟对接分析了6种化合物与AChE的相互作用情况,预测所得甘草抗AChE成分与已有文献相符,表明基于药效团和分子对接技术手段探讨甘草中AChE抑制作用的成分具有一定的准确性。
This research is to predict anti-Alzheimer′s disease active constituents on the target of acetylcholinesterase(AChE) from Glycyrrhizae Radix et Rhizoma with the help of pharmacophore and molecular docking. AChE ligand-based pharmacophore model was set up and the molecular library of the constituents from Glycyrrhizae Radix et Rhizoma were established by collecting literature. Then the constituents from Glycyrrhizae Radix et Rhizoma were screen for the potential AChE inhibitory potency in silico through matching with the best pharmacophore model. The flexible docking was used to evaluate the interactions between compounds screened from pharmacophore model and AChE protein(PDB ID:4 EY7). The interactions were expressed including but not limited to CDOCKER interaction energy, hydrogen bonds and non-bonding interactions. The molecular library of Glycyrrhizae Radix et Rhizoma contains 44 chemical constituents. As for the pharmacophore model, six kinds of potential AChE inhibitory constituents from Glycyrrhizae Radix et Rhizoma were considered to be the promising compounds according to the results of searching 3 D database of pharmacophore model. The molecular docking was possessed and the interaction patterns were given to show the detail interactions. The compounds screening from the pharmacophore model were consistent with the existing studies to some degree, indicating that the virtual screen protocols of AChE inhibitory constituents from Glycyrrhizae Radix et Rhizoma based on pharmacophore and molecular docking was reliable.

关键词(KeyWords): 甘草;AChE抑制剂;抗痴呆;药效团;分子模拟对接
Glycyrrhizae Radix et Rhizoma;AChE inhibitor;anti-dementia;pharmacophore;molecular docking

Abstract:

Keywords:

基金项目(Foundation): 国家重点研发计划项目(2018YFC1706500)

作者(Author): 刘广欣;赵泽丰;解景;桑杰;梁业飞;钱明成;李翠芹;
LIU Guang-xin;ZHAO Ze-feng;XIE Jing;SANG Jie;LIANG Ye-fei;QIAN Ming-cheng;LI Cui-qin;Key Laboratory of the Ministry of Education for Medicinal Resources and Natural Pharmaceutical Chemistry, National Engineering Laboratory for Resource Development of Endangered Crude Drugs in Northwest of China, College of Life Sciences, Shaanxi Normal University;Biomedicine Key Laboratory of Shaanxi Province,Northwest University;School of Pharmaceutical Engineering & Life Science, Changzhou University;

Email:

DOI: 10.19540/j.cnki.cjcmm.20191112.201

参考文献(References):

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