3D-QSAR and Molecular Docking Studies of Flavonoid Derivatives as Potent Acetylcholinesterase Inhibitors

Title:3D-QSAR and Molecular Docking Studies of Flavonoid Derivatives as Potent Acetylcholinesterase Inhibitors

VOLUME: 12 ISSUE: 10

Author(s):An Zhou, Zeyu Wu, Ailing Hui, Bin Wang, Xianchun Duan, Haixiang Wang and Jian Pan

Affiliation:Institute of Natural Medicine Hefei University of Technology Hefei 230009 China.

Keywords:AChE inhibitors, flavonoid derivatives, 3D-QSAR, CoMFA, CoMSIA, molecular docking.

Abstract:Acetylcholinesterase (AChE) is an attractive target of drugs for Alzheimer’s disease (AD). A series of novel synthesized flavonoid derivatives have been reported as potent AChE inhibitors, but the lack of structure-AChE inhibitory activity relationships hampers the design of specific and selective flavonoid derivatives. In this study, 3D-quantitative structure activity relationship (3D-QSAR) models of 90 flavonoid derivatives as AChE inhibitors were established by using CoMFA and CoMSIA techniques. The results showed that both CoMFA model (q²= 0.651, r²= 0.939, F value = 173.5 and SEE=0.218 ) and CoMSIA model (q²= 0.680, r²= 0.947, F value = 151.8 and SEE=0.226) demonstrated statistically significant results and good predictive ability. Furthermore, docking studies were used for better understanding of the binding modes between flavonoid inhibitors and AChE. In conclusion, the essential information obtained from this study could provide valuable insight for further modification of highly potent AChE inhibitors.

Cite this article as:

An Zhou, Zeyu Wu, Ailing Hui, Bin Wang, Xianchun Duan, Haixiang Wang and Jian Pan, “3D-QSAR and Molecular Docking Studies of Flavonoid Derivatives as Potent Acetylcholinesterase Inhibitors”, Letters in Drug Design & Discovery (2015) 12: 837. https://doi.org/10.2174/1570180812666150514233543

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