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231224s2011 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21859
|2 doi
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|a pubmed24n0699.xml
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|a (DE-627)NLM209589434
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|a (NLM)21717478
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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| 100 |
1 |
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|a Du, Juan
|e verfasserin
|4 aut
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| 245 |
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|a Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and prime/MM-GBSA calculation
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|c 2011
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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| 500 |
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|a Date Completed 08.11.2011
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|a Date Revised 25.11.2016
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a Copyright © 2011 Wiley Periodicals, Inc.
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|a Developing chemicals that inhibit checkpoint kinase 1 (Chk1) is a promising adjuvant therapeutic to improve the efficacy and selectivity of DNA-targeting agents. Reliable prediction of binding-free energy and binding affinity of Chk1 inhibitors can provide a guide for rational drug design. In this study, multiple docking strategies and Prime/Molecular Mechanics Generalized Born Surface Area (Prime/MM-GBSA) calculation were applied to predict the binding mode and free energy for a series of benzoisoquinolinones as Chk1 inhibitors. Reliable docking results were obtained using induced-fit docking and quantum mechanics/molecular mechanics (QM/MM) docking, which showed superior performance on both ligand binding pose and docking score accuracy to the rigid-receptor docking. Then, the Prime/MM-GBSA method based on the docking complex was used to predict the binding-free energy. The combined use of QM/MM docking and Prime/MM-GBSA method could give a high correlation between the predicted binding-free energy and experimentally determined pIC(50) . The molecular docking combined with Prime/MM-GBSA simulation can not only be used to rapidly and accurately predict the binding-free energy of novel Chk1 inhibitors but also provide a novel strategy for lead discovery and optimization targeting Chk1
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Protein Kinase Inhibitors
|2 NLM
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|a Protein Kinases
|2 NLM
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|a EC 2.7.-
|2 NLM
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|a CHEK1 protein, human
|2 NLM
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| 650 |
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|a EC 2.7.11.1
|2 NLM
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| 650 |
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|a Checkpoint Kinase 1
|2 NLM
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| 650 |
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|a EC 2.7.11.1
|2 NLM
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| 700 |
1 |
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|a Sun, Huijun
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Xi, Lili
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Li, Jiazhong
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Yang, Ying
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Liu, Huanxiang
|e verfasserin
|4 aut
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| 700 |
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|a Yao, Xiaojun
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 32(2011), 13 vom: 15. Okt., Seite 2800-9
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:32
|g year:2011
|g number:13
|g day:15
|g month:10
|g pages:2800-9
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|u http://dx.doi.org/10.1002/jcc.21859
|3 Volltext
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