靶向组蛋白赖氨酸 N-甲基转移酶 SET7 的新型抑制剂的计算发现和生物学评价。
Computational discovery and biological evaluation of novel inhibitors targeting histone-lysine N-methyltransferase SET7.
机构信息
State Key Laboratory of Natural Medicines and Jiangsu Key Laboratory of Drug Design and Optimization, China Pharmaceutical University, Nanjing 210009, China; Department of Medicinal Chemistry, School of Pharmacy, China Pharmaceutical University, Nanjing 211198, China.
State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China; University of Chinese Academy of Sciences, 19 Yuquan Road, Beijing 100049, China.
出版信息
Bioorg Med Chem. 2020 Apr 1;28(7):115372. doi: 10.1016/j.bmc.2020.115372. Epub 2020 Feb 13.
Histone-lysine N-methyltransferase SET7 emerged as a potential target for multiple cancers. In a virtual screening program used to explore new and potent inhibitors of SET7, compound 16 was discovered as a top hit with an IC value of 6.02 μM. A further similarity search afforded a new compound 23, which exhibited better activity against SET7 with an IC value of 1.96 μM. Importantly, compound 23 selectively inhibited the proliferation of MV4-11 cells. Comprehensively, compound 23 can serve as a lead for further identification and development of more potent SET7 inhibitors.
组蛋白赖氨酸 N-甲基转移酶 SET7 成为多种癌症的潜在靶点。在一项用于探索 SET7 新型强效抑制剂的虚拟筛选计划中，化合物 16 被发现是一个具有 6.02 μM 的 IC 值的顶级命中。进一步的相似性搜索提供了一种新的化合物 23，其对 SET7 的活性更好，IC 值为 1.96 μM。重要的是，化合物 23 选择性地抑制 MV4-11 细胞的增殖。综上所述，化合物 23 可以作为进一步鉴定和开发更有效的 SET7 抑制剂的先导化合物。
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