Discovery of 2-(5-(quinolin-6-yl)-1,3,4-oxadiazol-2-yl)acetamide derivatives as novel PI3K alpha inhibitors via docking-based virtual screening

doi:10.1016/j.bmc.2020.115863

	Discovery of 2-(5-(quinolin-6-yl)-1,3,4-oxadiazol-2-yl)acetamide derivatives as novel PI3K alpha inhibitors via docking-based virtual screening
	Gu, Dongyan 1; Cheng, Gang 3; Zhang, Mengmeng 2; Zhou, Yu-Bo 2; Li, Jia 2; Sheng, Rong 1
刊名	BIOORGANIC & MEDICINAL CHEMISTRY
	2021
卷号	29 页码:9
关键词	PI3K alpha inhibitors Virtual screening 2-(5-(quinolin-6-yl)-1,3,4 oxadiazol-2-yl)acetamide Molecular dynamics
ISSN号	0968-0896
DOI	10.1016/j.bmc.2020.115863
通讯作者	Zhou, Yu-Bo(ybzhou@simm.ac.cn) ; Li, Jia(jli@simm.ac.cn) ; Sheng, Rong(shengr@zju.edu.cn)
英文摘要	PI3K alpha is an attractive target for PIK3CA mutated malignant tumor and searching for lead compounds with novel scaffold is important for the development of PI3K alpha inhibitors. Therefore, the strategy of docking-based virtual screening was performed to discovery potent inhibitors. The 4L2Y_A PI3K alpha crystal structure was used as the model protein receptor due to its high docking reliability. After the multistep virtual screening protocol and biological evaluation, three hits were picked up and further similarity searching led to more potent 2-(5-(quinolin-6-yl)-1,3,4-oxadiazol-2-yl)acetamide derivatives ES-25 and ES-27. In addition, the primary SAR of these novel derivatives was discussed, which provide a basis for the further structural modification.
资助项目	Zhejiang Chinese Medical University[111100E014/001/001/013]
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:000616051100006
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/295888]
专题	中国科学院上海药物研究所
通讯作者	Zhou, Yu-Bo; Li, Jia; Sheng, Rong
作者单位	1.Zhejiang Univ, Coll Pharmaceut Sci, Hangzhou 310058, Zhejiang, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Natl Ctr Drug Screening, Shanghai 201203, Peoples R China 3.Zhejiang Chinese Med Univ, Coll Pharmaceut Sci, Hangzhou 311402, Peoples R China
推荐引用方式 GB/T 7714	Gu, Dongyan,Cheng, Gang,Zhang, Mengmeng,et al. Discovery of 2-(5-(quinolin-6-yl)-1,3,4-oxadiazol-2-yl)acetamide derivatives as novel PI3K alpha inhibitors via docking-based virtual screening[J]. BIOORGANIC & MEDICINAL CHEMISTRY,2021,29:9.
APA	Gu, Dongyan,Cheng, Gang,Zhang, Mengmeng,Zhou, Yu-Bo,Li, Jia,&Sheng, Rong.(2021).Discovery of 2-(5-(quinolin-6-yl)-1,3,4-oxadiazol-2-yl)acetamide derivatives as novel PI3K alpha inhibitors via docking-based virtual screening.BIOORGANIC & MEDICINAL CHEMISTRY,29,9.
MLA	Gu, Dongyan,et al."Discovery of 2-(5-(quinolin-6-yl)-1,3,4-oxadiazol-2-yl)acetamide derivatives as novel PI3K alpha inhibitors via docking-based virtual screening".BIOORGANIC & MEDICINAL CHEMISTRY 29(2021):9.