摘要
目的:虚拟筛选白芷中抗炎镇痛香豆素类成分和相关的关键结合蛋白,初步探讨白芷的抗炎镇痛机制。方法:根据前期研究,确定欧前胡素(1)、异欧前胡素(2)、氧化前胡素(3)等27个含量较高的香豆素成分为分子对接的配体;选择与抗炎镇痛活性密切相关的磷酸二酯酶4(PDE4)、Toll样受体2(TLR2)和环氧化酶-1(COX-1)等18个蛋白为对接受体。采用AutoDock Vina对接配体和受体,根据结合能虚拟筛选白芷中抗炎镇痛香豆素并初步确定相关的关键结合蛋白。结果:发现与白芷香豆素结合能最高的6种蛋白是1PTW、5D3I、3N8X、3NT1、2GMX和6MYN。异欧前胡素(2)、氧化前胡素(3)、en-byakangelicol(9)、异栓翅芹醇(10)和东莨菪苷(27)对PDE4(PDB ID:1PTW)的结合能分别是-10.5、-10.5、-10.6、-10.7、-10.9 kcal/mol,化合物10对受体COX-1(PDB ID:3N8X)的结合能为-10.8 kcal/mol。结论:化合物2、3、9和10等含量丰富的线型呋喃香豆素可能是白芷抗炎镇痛活性的重要物质基础,而PDE4、TLR2和COX-1等蛋白是潜在的关键靶点。
Objective:To screen the anti-inflammatory and analgesic coumarins in Angelica dahurica and associated potential receptors,and to discuss the anti-inflammatory and analgesic mechanism of the herb.Methods:By reviewing the published articles,it found that 27 kinds of coumarins with higher contents,including imperatorin(1),isoimperatorin(2),oxypeucedanin(3)in Angelica dahurica were chosen as ligands of the molecular docking;18 proteins,containing phosphodiesterase 4(PDE4),cyclooxygenase(COX-1)and Toll-like receptor 2(TLR2),were determined as docking receptors.AutoDock Vina was run to dock the 27 ligands and 18 receptors.The anti-inflammatory and analgesic coumarins and potential targets were virtually screened based on the docking scores.Results:Proteins of 1PTW,5D3I,3N8X,3NT1,2GMX and 6MYN exhibited highest affinity with 27 coumarins.Isoimperatorin(2),oxypeucedanin(3),en-byakangelicol(9),isogosferol(10)and scopolin(27)had highest binding affinity to PDE4(PDB ID:1PTW),with the scores of-10.5,-10.5,-10.6,-10.7 and-10.9 kcal/mol.Compound 10 had an affinity score of-10.8 kcal/mol in binding to COX-1(PDB ID:3N8X).Conclusion:Linear furocoumarins like compounds 2,3,9 and 10 might be the anti-inflammatory and analgesic basis of Angelica dahurica,and PDE4,TLR2 and COX-1 were the potential key target proteins.
作者
金义虎
陈涛
刘强
黄淑慧
徐滢滢
闻崇炜
王培
汤建
JIN Yihu;CHEN Tao;LIU Qiang;HUANG Shuhui;XU Yingying;WEN Chongwei;WANG Pei;TANG Jian(Traditional Chinese Medicine College,Bozhou University,Bozhou 236800,China;School of Pharmacy,Jiangsu University,Zhenjiang 212013,China)
出处
《中医药信息》
2021年第10期9-13,共5页
Information on Traditional Chinese Medicine
基金
安徽省高等学校自然科学研究项目(KJ2019ZD80)
安徽省高校优秀拔尖人才学术资助项目(GXBJZD50)
安徽省大学生创新创业训练计划项目(20201292636/7)。
关键词
白芷香豆素
抗炎镇痛
虚拟筛选
PDE4
TLR2
Coumarin of Angelica dahurica
Anti-inflammation and analgesia
Virtual screening
PDE4
TLR2
