豨莶草对黄嘌呤氧化酶和环氧合酶-2双重抑制作用的虚拟筛选  

Study on dual inhibition of Xanthine oxidase and cyclooxygenase-2 of Siegesbeckia orientalis L.by virtual screening

作　　者：李源 曹垚垚 程鹏宇 王萌[1] 陈赛 李洪雷[1] LI Yuan;CAO Yaoyao;CHENG Pengyu;WANG Meng;CHEN Sai;LI Honglei(Kangda College of Nanjing Medical University,Lianyungang 222000,China)

机构地区：[1]南京医科大学康达学院,江苏连云港222000

出　　处：《药学研究》2023年第2期95-97,104,共4页Journal of Pharmaceutical Research

基　　金：南京医科大学科技发展基金(No.NMUB20210365);连云港市科技计划(社会发展)项目(No.SF2107);南京医科大学康达学院科研发展基金(No.KD2020KYJJZD002、KD2021KYJJZD009)。

摘　　要：目的探究豨莶草对黄嘌呤氧化酶(XOD)和环氧合酶-2(COX-2)具有双抑制活性成分及结合机制。方法由TCMSP数据库筛选得出豨莶草所含化合物成分,以黄嘌呤氧化酶、环氧合酶-2为目标,使用Autodock Tools软件对化合物进行虚拟筛选,并使用Pymol软件针对代表性活性成分与黄嘌呤氧化酶、环氧合酶作用模式进行分析。结果豨莶草所含的活性成分与黄嘌呤氧化酶的结合能,在-5.0 kcal·moL^(-1)以下的有5种化合物,与环氧合酶-2的结合能,在-5.0 kcal·moL^(-1)以下的有9种化合物。根据分子间作用力来看,豨莶草中的豆甾醇、豨莶精醇对这两种蛋白的活性位点有氢键相互作用和疏水相互作用。结论豨莶草中的豆甾醇、豨莶精醇成分可能对黄嘌呤氧化酶和环氧合酶-2有双重抑制的效果。Objective To explore the active components and binding mechanism of Siegesbeckia orientalis L.on xanthine oxidase and cyclooxygenase-2.Methods Compounds in Herba Siegesbeckiae were screened from TCMSP database.Taking XOD and COX-2 as targets,Autodock Tools was used for virtual screening of compounds,and Pymol software was used to analyze the interaction modes of representative active ingredients with xanthine oxidase and cyclooxygenase-2.Results The binding energy of 5 compounds with xanthine oxidase was less than-5.0 kcal·moL^(-1),and the binding energy of 9 compounds with cyclooxygenase was less than-5.0 kcal·moL^(-1).According to the intermolecular forces,the stigmasterol and darutigenol in Herba Siegesbeckiae had hydrogen bond interaction and hydrophobic interaction on the active sites of the two proteins.Conclusion Siegesbeckiol and darutigenol may have a double inhibitory effect on XOD and COX-2 in Herba Siegesbeckiol.

关 键 词：豨莶草 黄嘌呤氧化酶 环氧合酶-2 虚拟筛选 痛风性关节炎 

分 类 号：R285[医药卫生—中药学]