基于虚拟筛选从中药中发现高选择性靶向DDX3X抑制剂OA
Discovery of Highly Selective DDX3X Inhibitors from Traditional Chinese Medicine based on Virtual Screening
目的 基于虚拟筛选从中药中发现高选择性靶向DDX3X抑制剂.方法 基于对DDX3X 蛋白解旋酶上一段独特基因序列分析,构建出选择性位点,针对该选择性位点从中药数据库中筛选出高选择性的 DDX3X 蛋白解旋酶抑制剂.通过分子对接、互作模式分析以及计算自由结合能的方法筛选出具有潜在抑制活力的 DDX3X 抑制剂,并对活性位点的构效关系进行分析.结果 最终筛选得到 4 个化合物(ZINC4096316、ZINC33861462、ZINC67903526、ZINC85530944)可作为潜在的DDX3X蛋白解旋酶抑制剂.结论 基于DDX3X蛋白解旋酶上一段独特的基序构建选择性位点并筛选选择性抑制剂,对DDX3X蛋白解旋酶强效选择性抑制剂研发具有一定的指导意义.
Objective To discover highly selective targeting DDX3X inhibitors from traditional Chinese medicine based on virtual screening.Methods Based on the unique gene sequence analysis of DDX3X protein helicase,a selective site was constructed and highly selective DDX3X protein helicase inhibitors were screened from the Chinese traditional medicine database.The potential inhibitors of DDX3X were screened by molecular docking,interaction pattern analysis and free binding energy calculation,and the structure-activity relationship of active sites was analyzed.Results Four compounds(ZINC4096316,ZINC33861462,ZINC67903526,ZINC85530944)were screened as potential inhibitors of DDX3X.Conclusion This study is based on a unique motif of DDX3X to construct selective sites and screen selective inhibitors,which has a certain guiding significance for the strong selective inhibitors of DDX3X.
邵晨;宋昱;史学伟;王宝珍;武靖;董志强
内蒙古科技大学包头医学院第一附属医院药物临床研究室,包头 014010日本富山大学放射线肿瘤学部门,日本 930-0194内蒙古科技大学包头医学院第一附属医院肿瘤外科,包头 014010内蒙古科技大学包头医学院第一附属医院药物临床研究室,包头 014010内蒙古科技大学包头医学院第一附属医院药物临床研究室,包头 014010内蒙古科技大学包头医学院第一附属医院药物临床研究室,包头 014010
临床医学
DDX3X抑制剂人类免疫缺陷病毒1 型分子对接虚拟筛选自由结合能
DDX3X inhibitorHIV-1Molecular dockingVirtual screeningFree binding energy
《中国药物经济学》 2024 (3)
49-55,7
内蒙古自治区高等学校科学技术研究项目(NJZY22071)
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