Citation: Gao Qingping, Zhan Xinyu, Kong Jiadi, Qi Yunguo, Yang Ling, Wu Qian. Structural Features and Interaction Mechanism Exploration of Aminohydantoins as BACE1 Inhibitors[J]. Chemistry, ;2020, 83(11): 1038-1043. shu

Structural Features and Interaction Mechanism Exploration of Aminohydantoins as BACE1 Inhibitors

Gao Qingping ¹ ,
Zhan Xinyu ² ,
Kong Jiadi ³ ,
Qi Yunguo ¹ ,
Yang Ling ⁴ ,
Wu Qian ^2,,

1.
School of Chemical Engineering, Weifang Vocational College, Weifang, 262737
2.
Department of Chemical and Environmental Engineering, Weifang University, Weifang, 261061
3.
Community health service center of Dongzhou street, Fuyang District, Hangzhou, 311401
4.
Lab of Pharmaceutical Resource Discovery, Dalian Institute of Chemical Physics, Graduate School of the Chinese Academy of Sciences, Dalian, 116023

Corresponding author: Wu Qian, wuqianwq2006@163.com
Received Date: 22 March 2020
Accepted Date: 23 June 2020

Figures(4)

The research and development of BACE1 inhibitor has become one of the main research directions in the treatment of Alzheimer's disease (AD). In this study, 105 aminohydantoins BACE1 inhibitors were selected as research objects. By virtue of Comparative Molecular Similarity Index (CoMSIA) and molecular docking method, a prediction model of quantitative structure-activity relationship was established to study the structural feature information that influences the inhibitory activity of compounds and reveal the mode of action between these inhibitors and targets. The results showed that the model possesses a strong prediction ability (Q²=0.45, R_ncv²=0.87, R_pre²=0.85), and the inhibitors mainly occupy the S3, S1 and S2' active sites of target through the hydrogen bond force. The model and information obtained from the experiment can provide theoretical guidance for the development of new and effective BACE1 inhibitors.
- Aminohydantoins,
- BACE1 inhibitors,
- Quantitative structure-activity relationship,
- Molecular docking,
- Structural features
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