【摘 要】
：
Glycogen synthase kinase 3β(GSK3β) inhibition is expected to be a promising therapeutic approach for treating Alzheimers disease(AD)1.Recently,Saitoh et al reported a novel series of 1,3,4-oxadiazole
【机 构】
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College of Life Science and Bioengineering,Beijing University of Technology,Beijing 100124
【出 处】
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第九届IUPAC化学生物学国际研讨会暨第八届世界华人药物化学研讨会
论文部分内容阅读
Glycogen synthase kinase 3β(GSK3β) inhibition is expected to be a promising therapeutic approach for treating Alzheimers disease(AD)1.Recently,Saitoh et al reported a novel series of 1,3,4-oxadiazole derivatives as potent GSK3β inhibitors2.Inhibitory potency of compounds(S)-9b(1,3,4-oxadiazole derivative IC50=35nM) is 30 time over that of its isomers compounds 41(1,2,4-oxadiazole derivative with IC50>1000nM).In this study,molecular docking3,molecular dynamics (MD) simulations and free energy analysis4 were employed to elucidate the mechanism of how different isomers influence the binding affinity.
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