Discovery of novel indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors by virtual screening
文献类型：期刊论文
| 作者 | Zhou, Yeheng1,2; Peng, Jiale1; Li, Penghua1; Du, Haibo1; Li, Yaping1; Li, Yingying1; Zhang, Li1; Sun, Wei2 ; Liu, Xingyong1; Zuo, Zhili1,2
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| 刊名 | COMPUTATIONAL BIOLOGY AND CHEMISTRY
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| 出版日期 | 2019-02-01 |
| 卷号 | 78页码:306-316 |
| ISSN号 | 1476-9271 |
| 关键词 | IDO1 Molecular docking HipHop pharmacophore 3D-QSAR PAINS |
| 英文摘要 | 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. |
| 资助项目 | General Program of Applied Basic Research of Yunnan Province[2014FB174] ; Strategic Priority Research Program of the Chinese Academy of Sciences[XDA12030206] |
| 语种 | 英语 |
| 资助机构 | General Program of Applied Basic Research of Yunnan Province ; Strategic Priority Research Program of the Chinese Academy of Sciences |
| 源URL | [http://ir.kib.ac.cn/handle/151853/64635]  |
| 专题 | 昆明植物研究所_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. |
入库方式： OAI收割
来源：昆明植物研究所
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