基于分子对接技术筛选木姜子属阿朴菲型生物碱的COX-2抑制剂研究(Ⅱ)  

Screening of COX-2 inhibitors of aporphine alkaloids based on molecular docking technology(Ⅱ)

作　　者：薛孟祺 汪欣怡 夏侯真如 夏绫誉 杨平 杨念琦 张菊玉 汪云松[1] 文政琦[4] 杨靖华[1] XUE Meng-qi;WANG Xin-yi;XIAHOU Zhen-ru;XIA Ling-yu;YANG Ping;YANG Nian-qi;ZHANG Ju-yu;WANG Yun-song;WEN Zheng-qi;YANG Jing-hua(Key Laboratory of Medicinal Chemistry for Natural Resource,Ministry of Education,School of Chemical Science and Technology,Yunnan University,Kunming 650091,China;School of basic medical science,Kunming Medical University,Kunming 650500,China;Department of Maternal and Child Health Care,Kunming Maternal and Child Health Care Hospital,Kunming 650031,China;First Affiliated Hospital,Kunming Medical University,Kunming 650500,China)

机构地区：[1]云南大学化学科学与工程学院,教育部自然资源药物化学重点实验室,云南昆明650091 [2]昆明医科大学基础医学院,云南昆明650500 [3]昆明市妇幼保健院孕产保健部,云南昆明650031 [4]昆明医科大学第一附属医院,云南昆明650500

出　　处：《云南民族大学学报（自然科学版）》2020年第5期409-418,共10页Journal of Yunnan Minzu University:Natural Sciences Edition

基　　金：国家自然科学基金(21662040,81960629,21462048,21262040);云南省应用基础研究计划项目(2018FE001-040)。

摘　　要：木姜子属植物(Litsea)是我国重要的药用植物资源,利用分子对接软件Molegro Virtual Docker 6.0(MVD)研究了木姜子属植物中34个阿朴菲类生物碱与炎症反应中的关键酶—环氧合酶2(COX-2)的抑制作用,综合打分函数与相互作用关系,从一定程度上揭示了阿朴菲生物碱与COX-2之间的构效关系,并获得4个打分等于或高于阳性药物艾瑞昔布的分子(1,2,25,26).The plant of genus Litsea has been used as an anti-inflammatory Chinese medicinal material.This article aims to find the anti-inflammatory active ingredients in Litsea.Cyclooxygenase 2(COX-2)is a key enzyme in the inflammatory response.It uses the molecular docking software Molegro Virtual Docker 6.0(MVD)to further study the 34 aporphine alkaloids in Litsea.It reveals the structure-activity relationship between aporphine alkaloids and COX-2 to a certain extent and four molecules with a score equal to or higher than that of the positive drug irecoxib.

关 键 词：木姜子 阿朴菲生物碱 抗炎 COX-2 分子对接 

分 类 号：O629.3[理学—有机化学]