基于木脂素的新型抗HBV药物的设计与虚拟筛选  

Design and virtual screening of new anti-HBV compounds based on lignans

作　　者：崔新华[1] 周敏[1] 韦卓才 韦万兴[1] 

机构地区：[1]广西大学化学化工学院,广西南宁530004

出　　处：《广西大学学报（自然科学版）》2017年第6期2307-2314,共8页Journal of Guangxi University（Natural Science Edition）

基　　金：国家自然科学基金资助项目(81060261);广西自然科学基金资助项目(2012GXNSFAA053021);广西壮族自治区教育厅广西高等学校高水平创新团队及卓越学者计划(2015年起)

摘　　要：为研发具有潜在生物活性、靶点专一的新型抗HBV感染药物,以木脂素类似物为先导化合物,设计了一系列化合物。通过MOE软件导入搜索化合物构象,转换成3D结构,构建化合物数据库。通过MOE软件进行虚拟筛选,以人白细胞抗原蛋白HLA-A*1101(PDB ID:2HN7)为药物靶标,应用分子孔洞技术获取受体活性位点。对接结合能越低表明对接结果越好。经分子对接筛选出13个结合能较低、与受体蛋白作用较好的化合物,为研发抗HBV感染药物提供新的候选化合物。In order to develop novel anti-HBV drugs with potential biological activity and target specificity,a series of compounds were designed with lignans analogues as the leading compounds.The compound conformations were searchedand transformed into 3 D format by molecular operation environment（ MOE） software to construct a compound database. The compounds were virtually screened by MOE software using hepatitis B virus DNA polymerase HLA-A＊1101 protein as target receptor,and the receptor active site was acquired by molecular holes technique. The lower binding energy indicated thata better docking result was obtained. 13 compounds with lower binding energy and better interaction with receptor protein were screened by scoring with docking function. The experimental results provided the new candidate compounds for the development of anti-HBV infection drugs.

关 键 词：木脂素类似物 抗乙肝病毒 分子对接 虚拟筛选 

分 类 号：R978.7[医药卫生—药品]