Modeling the Interaction between Glycogen Synthase Kinase 3β (GSK-3β) and Its Non-ATP Competitive Inhibitors

Yong Chu; Keng-Chang Tsai; Deyong Ye; Minyong Li

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Modeling the Interaction between Glycogen Synthase Kinase 3β (GSK-3β) and Its Non-ATP Competitive Inhibitors

Yong Chu 1 #,Keng-Chang Tsai 2,Deyong Ye 1,Minyong Li 3

1.Department of Medicinal Chemistry, School of Pharmacy, Fudan University, Shanghai 201203, China

2.The Genomics Research Center, Academia Sinica, 128 Academia Road, Section 2, Nankang, Taipei 115, Taiwan

3.Department of Medicinal Chemistry, School of Pharmacy, Shandong University, Jinan, Shandong 250012, China

*Correspondence author

#Submitted by

Subject:

Funding: 教育部博士点基金（No.20070246089）

Opened online:27 September 2009

Accepted by: none

Citation: Yong Chu,Keng-Chang Tsai,Deyong Ye.Modeling the Interaction between Glycogen Synthase Kinase 3β (GSK-3β) and Its Non-ATP Competitive Inhibitors[OL]. [27 September 2009] http://en.paper.edu.cn/en_releasepaper/content/35514

Glycogen synthase kinase-3 (GSK-3) plays an important role in a diverse number of regulatory pathways. GSK-3 inhibitors, particularly the non-ATP-competitive inhibitors, have been evaluated as promising drug candidates for a lot of unmet pathologies, such as Alzheimer’s disease and diabetes. In this paper, a molecular docking study with the published GSK-3β crystal structure and receptor-based pharmacophore modeling of four highly active non-ATP-competitive GSK-3 inhibitors were performed by DOCK 5.4 and Catalyst 4.11, respectively. The results could provide an exquisite understanding on their mechanism of interaction within the non-ATP-binding pocket of GSK-3β, meanwhile the finding of the common properties shared by these pharmacological inhibitors of GSK-3β could be helpful to further chemical optimization of such potent drug candidates.

Keywords:GSK-3β;non-ATP-competitive inhibitor;molecular dock;pharmacophore model

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