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Combining 3D-QSAR, docking, molecular dynamics and MM/PBSA methods to predict binding modes for nonsteroidal selective modulator to glucocorticoid receptor
Alternative TitleCombining 3D-QSAR, docking, molecular dynamics and MM/PBSA methods to predict binding modes for nonsteroidal selective modulator to glucocorticoid receptor
XU YONG; Zhang T(张涛); Chen MB(陈敏伯)
2009
Source PublicationBioorg. Med. Chem. Lett.
ISSN0960-894X
Volume19Issue:2Pages:393-396
AbstractAL-438 is a selective and dissociated GR (glucocorticoid receptor) agonist. In this letter, the binding mode of AL-438 to GR is predicted by using multiple computational methods including 3D-QSAR, molecular docking and molecular dynamics simulation. This provides a guideline for rational design of novel and dissociated nonsteroidal GR ligand. (C) 2008 Elsevier Ltd. All rights reserved.
Subject Area计算机化学与化学信息学
DepartmentVan Andel Res Inst; 中国科学院上海有机化学研究所
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Indexed BySCI
Language英语
WOS IDWOS:000261908900023
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sioc.ac.cn/handle/331003/27767
Collection上海有机化学研究所
Corresponding AuthorZhang T(张涛)
Recommended Citation
GB/T 7714
XU YONG,Zhang T,Chen MB. Combining 3D-QSAR, docking, molecular dynamics and MM/PBSA methods to predict binding modes for nonsteroidal selective modulator to glucocorticoid receptor[J]. Bioorg. Med. Chem. Lett.,2009,19(2):393-396.
APA XU YONG,张涛,&陈敏伯.(2009).Combining 3D-QSAR, docking, molecular dynamics and MM/PBSA methods to predict binding modes for nonsteroidal selective modulator to glucocorticoid receptor.Bioorg. Med. Chem. Lett.,19(2),393-396.
MLA XU YONG,et al."Combining 3D-QSAR, docking, molecular dynamics and MM/PBSA methods to predict binding modes for nonsteroidal selective modulator to glucocorticoid receptor".Bioorg. Med. Chem. Lett. 19.2(2009):393-396.
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