以非洲猪瘟病毒DNA聚合酶X为靶点的海洋药物计算机虚拟筛选  

Virtual drug screening of marine natural products targeting African swine fever virus DNA polymerase X

作　　者：王卓亚 李阳阳 徐锡明 于日磊[2] 魏志强[2] 杨金波 WANG Zhuo-ya;LI Yang-yang;XU Xi-ming;YU Ri-lei;WEI Zhi-qiang;YANG Jin-bo(School of Life Sciences,Lanzhou University,Lanzhou 730000,China;Pilot National Laboratory for Marine Science and Technology(Qingdao), Ocean University of China,Qingdao 266237,China;Institute of Bioinformatics and Medical Engineering,Jiangsu University of Technology, Changzhou 213001,China)

机构地区：[1]兰州大学生命科学学院,甘肃兰州730000 [2]中国海洋大学青岛海洋科学与技术试点国家实验室,山东青岛266237 [3]江苏理工学院生物信息与医药工程研究所,江苏常州213001

出　　处：《中国海洋药物》2018年第6期1-7,共7页Chinese Journal of Marine Drugs

基　　金：国家自然科学基金项目(31700755);海洋国家实验室"鳌山人才"卓越科学家专项(2017ASTCP-OS11);江苏省自然科学基金青年项目(BK20170312);海洋化合物三维数据库构建与抗肿瘤蛋白靶标虚拟筛选研究项目(QNLM201709)资助

摘　　要：目的从天然产物中高效快速地筛选出一批有效针对非洲猪瘟病毒的药物苗头化合物,为寻找能抑制猪瘟蔓延的生物饲料提供线索。方法利用计算机辅助药物设计技术,以非洲猪瘟病毒DNA聚合酶X的DNA结合区为靶点,进行虚拟筛选,在陆生和海洋天然产物中,化合物通过文献搜索和数据库查询明确部分天然产物的来源。结果从陆生天然产物库中筛选出16个苗头化合物,其中有5个源自中国;在海洋化合物数据库MarinChem3D中得到了59个苗头化合物,其中有8个源自中国。结论中国境内分布有13种潜在的具抑制非洲猪瘟效果的天然产物,其中大部分来源于海洋生物。Objective Efficient and rapid screening of a number of compound hits against African swine fever virus from natural products provides clues for finding bio-feeds that inhibit the spread of swine fever.Methods Using computer-assisted drug design techniques,the DNA binding region of the African swine fever virus DNA polymerase X was targeted for virtual screening.In terms of terrestrial and marine natural products,some of compounds could be identified by literature searches and database queries.Results Sixteen compound hits were screened from the terrestrial natural product database;Fifty nine compound hits were obtained in the marine compound database MarinChem3D.Conclusion There are thirteen potential natural products in China that have the effect of inhibiting African swine fever, most of which are derived from marine life.

关 键 词：非洲猪瘟病毒 天然产物 海洋化合物 非洲猪瘟病毒DNA聚合酶X 虚拟筛选 

分 类 号：R933[医药卫生—生药学]