Computational discovery and biological evaluation of novel inhibitors targeting histone-lysine N-methyltransferase SET7

doi:10.1016/j.bmc.2020.115372

	Computational discovery and biological evaluation of novel inhibitors targeting histone-lysine N-methyltransferase SET7
	Min, Wenjian 1,3,4; Hou, Zeng 2,5; Zhang, Fang 1,3,4; Xie, Shengnan 1,3,4; Yuan, Kai 1,3,4; Dong, Haojie 1,3,4; Wang, Liping 1,3,4; Qi, Lianwen 1,4; Luo, Cheng 2,5; Ding, Hong 2,3
刊名	BIOORGANIC & MEDICINAL CHEMISTRY
	2020-04-01
卷号	28 期号:7 页码:10
关键词	Histone methylation Lysine methyltransferase SET7 Small-molecule inhibitor Virtual screening
ISSN号	0968-0896
DOI	10.1016/j.bmc.2020.115372
通讯作者	Ding, Hong(hding@simm.ac.cn) ; Yang, Peng(pengyang@cpu.edu.cn)
英文摘要	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 IC50 value of 6.02 mu M. A further similarity search afforded a new compound 23, which exhibited better activity against SET7 with an IC50 value of 1.96 mu M. 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.
资助项目	Project Program of State Key Laboratory of Natural Medicines, China Pharmaceutical University[SKLNMZZRC07] ; Jiangsu Key Laboratory of Drug Design and Optimization, China Pharmaceutical University[DDORC201801] ; 111 Project[B16046] ; Double First-Class University Project[CPU2018GF04]
WOS关键词	PROTEIN METHYLATION ; P53 ; DIFFERENTIATION ; CYPROHEPTADINE
WOS研究方向	Biochemistry & Molecular Biology ; Pharmacology & Pharmacy ; Chemistry
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000520860800008
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/280830]
专题	中国科学院上海药物研究所
通讯作者	Ding, Hong; Yang, Peng
作者单位	1.China Pharmaceut Univ, Jiangsu Key Lab Drug Design & Optimizat, Nanjing 210009, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, 555 Zuchongzhi Rd, Shanghai 201203, Peoples R China 3.China Pharmaceut Univ, Sch Pharm, Dept Med Chem, Nanjing 211198, Peoples R China 4.China Pharmaceut Univ, State Key Lab Nat Med, Nanjing 210009, Peoples R China 5.Univ Chinese Acad Sci, 19 Yuquan Rd, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Min, Wenjian,Hou, Zeng,Zhang, Fang,et al. Computational discovery and biological evaluation of novel inhibitors targeting histone-lysine N-methyltransferase SET7[J]. BIOORGANIC & MEDICINAL CHEMISTRY,2020,28(7):10.
APA	Min, Wenjian.,Hou, Zeng.,Zhang, Fang.,Xie, Shengnan.,Yuan, Kai.,...&Yang, Peng.(2020).Computational discovery and biological evaluation of novel inhibitors targeting histone-lysine N-methyltransferase SET7.BIOORGANIC & MEDICINAL CHEMISTRY,28(7),10.
MLA	Min, Wenjian,et al."Computational discovery and biological evaluation of novel inhibitors targeting histone-lysine N-methyltransferase SET7".BIOORGANIC & MEDICINAL CHEMISTRY 28.7(2020):10.