基于木脂素的新型抗HBV药物的设计与虚拟筛选

发布时间：2018-04-26 02:16

本文选题：木脂素类似物 + 抗乙肝病毒　；参考：《广西大学学报(自然科学版)》2017年06期

【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。
[Abstract]:In order to develop novel anti- drugs with potential biological activity and specific target, a series of compounds were designed using lignin analogues as lead compounds. The conformation of compound was imported and searched by MOE software and converted into 3D structure to construct compound database. MOE software was used to carry out virtual screening. The human leukocyte antigen HLA-A*1101(PDB IDW 2HN7 was used as the drug target, and the active site of the receptor was obtained by molecular hole technique. The lower the binding energy is, the better the docking result is. Thirteen compounds with low binding energy and good interaction with receptor proteins were screened by molecular docking, which provide a new candidate for the development of drugs against HBV infection.
【作者单位】：广西大学化学化工学院;
【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)
【分类号】：R91

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