Discovery of novel indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors by virtual screening

	Discovery of novel indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors by virtual screening
	Zhou, Yeheng 1,2; Peng, Jiale 1; Li, Penghua 1; Du, Haibo 1; Li, Yaping 1; Li, Yingying 1; Zhang, Li 1; Sun, Wei2 ; Liu, Xingyong 1; Zuo, Zhili1,2
	2019-02-01
发表期刊	COMPUTATIONAL BIOLOGY AND CHEMISTRY
ISSN	1476-9271
卷号	78 页码:306-316
摘要	In this study, a combination of virtual screening methods were utilized to identify novel potential indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors. A series of IDOL potential inhibitors were identified by a combination of following steps: Lipinski's Rule of Five, Veber rules filter, molecular docking, HipHop pharmacophores, 3D-Quantitative structure activity relationship (3D-QSAR) studies and Pan-assay Interference Compounds (PAINS) filter. Three known categories of IDO1 inhibitors were used to constructed pharmacophores and 3D-QSAR models. Four point pharmacophores (RI-IDA) of IDOL inhibitors were generated from the training set. The 3D-QSAR models were obtained using partial least squares (PLS) analyze based on the docking conformation alignment from the training set. The leave-one-out correlation (q(2)) and non-cross-validated correlation coefficient (r(pred)(2)) of the best CoMFA model were 0.601 and 0.546, and the ones from the best CoMSIA model were 0.506 and 0.541, respectively. Six hits from Specs database were identified and analyzed to confirm their binding modes and key interactions to the amino acid residues in the protein. This work may provide novel backbones for new generation of inhibitors of IDOL.
关键词	IDO1 Molecular docking HipHop pharmacophore 3D-QSAR PAINS
收录类别	SCI
语种	英语
文献类型	期刊论文
条目标识符	http://ir.kib.ac.cn/handle/151853/64636
专题	植物化学与西部植物资源持续利用国家重点实验室
通讯作者	Sun, Wei; Liu, Xingyong; Zuo, Zhili
作者单位	1.Sichuan Univ Sci & Engn, Sch Chem Engn, Zigong, Peoples R China 2.Chinese Acad Sci, State Key Lab Phytochem & Plant Resources West Ch, Kunming Inst Bot, Kunming, Yunnan, Peoples R China
推荐引用方式 GB/T 7714	Zhou, Yeheng,Peng, Jiale,Li, Penghua,et al. Discovery of novel indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors by virtual screening[J]. COMPUTATIONAL BIOLOGY AND CHEMISTRY,2019,78:306-316.
APA	Zhou, Yeheng.,Peng, Jiale.,Li, Penghua.,Du, Haibo.,Li, Yaping.,...&Zuo, Zhili.(2019).Discovery of novel indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors by virtual screening.COMPUTATIONAL BIOLOGY AND CHEMISTRY,78,306-316.
MLA	Zhou, Yeheng,et al."Discovery of novel indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors by virtual screening".COMPUTATIONAL BIOLOGY AND CHEMISTRY 78(2019):306-316.

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