Structure-Activity Relationship Studies of Hydantoin-Cored Ligands for Smoothened Receptor

doi:10.1002/open.202100216

	Structure-Activity Relationship Studies of Hydantoin-Cored Ligands for Smoothened Receptor
	Liu, Yang1 ; Zhou, Fang1 ; Ding, Kang1 ; Xue, Dongxiang1 ; Zhu, Zhihao 2; Li, Cuixia1,3 ; Li, Fei1 ; Xu, Yueming1 ; Xu, Fei1,3 ; Le, Zhiping 2; Zhao, Suwen1,3 ; Tao, Houchao1
	2021-10
发表期刊	CHEMISTRYOPEN (IF:2.5[JCR-2023],2.5[5-Year])
ISSN	2191-1363
卷号	10 期号:10 页码:1028-1032
DOI	10.1002/open.202100216
摘要	An underside binding site was recently identified in the transmembrane domain of smoothened receptor (SMO). Herein, we report efforts in the exploration of new insights into the interactions between the ligand and SMO. The hydantoin core in the middle of the parent compound was found to be highly conservative in chirality, ring size, and substituents. On each benzene at two ends, a plethora of variations, particularly halogen substitutions, were introduced and investigated. Analysis of the structure-activity relationship revealed miscellaneous halogen effects. The ligands with double halogen substituents exhibit remarkably enhanced potency, providing promising candidates that potentially overcome the common drug resistance and useful heavy-atom labeled chemical tools for co-crystallization studies of SMO.
关键词	anti-cancer halogen bonding molecular dynamics smoothened receptor structural biology
收录类别	SCIE ; EI
语种	英语
WOS研究方向	Chemistry
WOS类目	Chemistry, Multidisciplinary
WOS记录号	WOS:000711512400016
出版者	WILEY-V C H VERLAG GMBH
原始文献类型	Article
引用统计	正在获取...
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/133169
专题	iHuman研究所_PI研究组_陶厚朝组 iHuman研究所_特聘教授组_Andrej Sali组 iHuman研究所_公共科研平台_IT平台 iHuman研究所_PI研究组_徐菲组 iHuman研究所_PI研究组_赵素文组生命科学与技术学院_硕士生生命科学与技术学院_博士生
通讯作者	Zhao, Suwen; Tao, Houchao
作者单位	1.ShanghaiTech Univ, iHuman Inst, 393 Middle Huaxia Rd, Shanghai 201210, Peoples R China; 2.Nanchang Univ, Dept Chem, 999 Xuefu Ave, Nanchang 330031, Jiangxi, Peoples R China; 3.ShanghaiTech Univ, Sch Life Sci & Technol, 393 Middle Huaxia Rd, Shanghai 201210, Peoples R China
第一作者单位	iHuman研究所
通讯作者单位	iHuman研究所; 生命科学与技术学院
第一作者的第一单位	iHuman研究所
推荐引用方式 GB/T 7714	Liu, Yang,Zhou, Fang,Ding, Kang,et al. Structure-Activity Relationship Studies of Hydantoin-Cored Ligands for Smoothened Receptor[J]. CHEMISTRYOPEN,2021,10(10):1028-1032.
APA	Liu, Yang.,Zhou, Fang.,Ding, Kang.,Xue, Dongxiang.,Zhu, Zhihao.,...&Tao, Houchao.(2021).Structure-Activity Relationship Studies of Hydantoin-Cored Ligands for Smoothened Receptor.CHEMISTRYOPEN,10(10),1028-1032.
MLA	Liu, Yang,et al."Structure-Activity Relationship Studies of Hydantoin-Cored Ligands for Smoothened Receptor".CHEMISTRYOPEN 10.10(2021):1028-1032.