红藤水溶性部位的LC-MS分析及抗炎活性成分的虚拟筛选  

LC-MS Analysis of Water-soluble Fraction of Sargentodoxa cuneata and Virtual Screening of Anti-inflammatory Constituents

作　　者：汤建 曹裕旻 左亚锋 李艳玲 靳彪[2] 夏海平[2] Tang Jian;Cao Yumin;Zuo Yafeng;Li Yanling;Jin Biao;Xia Haiping(School of Chinese Medicine,Bozhou University,Bozhou 236800,China;Department of Internal Neurology,The Fourth Affiliated Hospital of Jiangsu University,Zhenjiang 212001,China)

机构地区：[1]亳州学院中药学院,安徽亳州236800 [2]江苏大学附属四院神经内科,江苏镇江212001

出　　处：《中国野生植物资源》2023年第12期25-29,36,共6页Chinese Wild Plant Resources

基　　金：安徽省高等学校自然科学研究项目(KJ2019ZD80/KJ2020A0765);镇江市社会发展科技计划项目(SH2022049);中药活性成分筛选和中药毒理亳州学院重点实验室建设项目(KLBY202001)。

摘　　要：目的:基于分子对接,确定中药红藤75%乙醇提取物的水溶性部位(HT_(W))中的抗炎物质基础及相关的炎症因子。方法:采用液质联用(LC-MS)技术确定HT_(W)中的主要化学成分。采用软件Autodock Vina对化合物与肿瘤坏死因子-α、白介素-1β转化酶、IL-6、IκB激酶β、诱导性一氧化氮合酶(iNOS)及Toll样受体2(TLR2)等6种靶点蛋白的结合能进行打分,虚拟筛选出抗炎活性成分以及关键靶点。结果:通过LC-MS分析,共确定14个含量较为丰富的小分子化合物,主要为苯丙酸、苯乙醇和木脂素类化合物,其中绿原酸类化合物含量最高。分子对接结果显示,TLR2与HT_(W)中化合物的结合能平均值最高,其中与化合物2、3、7、11-13的结合能均超过-9.0 kcal/mol,远超过阈值-7.2 kcal/mol。TLR2与木通苯乙醇苷B(12)的结合能为-9.7 kcal/mol,与绿原酸(3)及其异构体(2)亦有较好的结合力。iNOS对HT_(W)中化合物也较敏感,与苯乙醇苷类化合物10的结合能为-9.8 kcal/mol。结论:绿原酸、苯乙醇苷等化合物可能是红藤水溶性部位(HT_(W))最重要的抗炎活性物质;其抗炎关键靶点可能是TLR2和iNOS。Objective:To determine anti-inflammatory constituents from water-soluble fraction from Sargentodoxa cuneata 75%ethanol extract(HT_(W))as well as related cytokine,based on the molecular docking.Methods:Liquid chromatographymass spectrometry(LC-MS)was used to determine the main compounds in HT_(W).Then these compounds were docked with 6 proteins,tumor necrosis factorα,interleukin-1βconverting enzyme,IL-6,IκB kinaseβ,inducible nitric oxide synthase(iNOS)and Toll like receptor 2(TLR2),to screen bioactive constituents of HT_(W),as well as target proteins most sensitive to above constituents.Results:LC-MS analysis showed that there were phenylpropanoic acids,phenethyl glycosides and lignans,total 14 main constituents in HT_(W),with highest content of chlorogenic acid.According to docking data,TLR2 had the highest bounding affinity with compounds of HT_(W).Among them,compounds 2,3,7,11-13 possessed affinity scores with TLR2 above-9.0 kcal/mol,prior to original ligand’s-7.2 kcal/mol.TLR2 had the highest score-9.7 kcal/mol in docking with calceolarioside B(12),and had excellent affinity with richest content chlorogenic acid(3)and isomer(2).The iNOS was also sensitive to compounds in HT_(W),had an affinity score of-9.8 kcal/mol in docking with phenethyl glycoside(10).Conclusion:Chlorogenic acid and phenethyl glycosides might be the most active constituents in HT_(W),associated with the key proteins TLR2 and iNOS.

关 键 词：红藤 木通苯乙醇苷B 抗炎 虚拟筛选 TLR2 

分 类 号：R284[医药卫生—中药学]