Potential acetylcholinesterase inhibitors: molecular docking, molecular dynamics, and in silico prediction
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- 作者：Alessandra S. Kiametis ; Mônica A. Silva…
- 关键词：AChE inhibitors design ; Molecular docking ; Molecular dynamics ; In silico prediction
- 刊名：Journal of Molecular Modeling
- 出版年：2017
- 出版时间：February 2017
- 年：2017
- 卷：23
- 期：2
- 全文大小：
- 刊物类别：Chemistry and Materials Science
- 刊物主题：Computer Applications in Chemistry; Molecular Medicine; Computer Appl. in Life Sciences; Characterization and Evaluation of Materials; Theoretical and Computational Chemistry;
- 出版者：Springer Berlin Heidelberg
- ISSN：0948-5023
- 卷排序：23
文摘
This paper deals with molecular modeling of new therapeutic agents for treating the Alzheimer’s disease. The therapeutic line adopted for this study is the cholinergic hypothesis. To modulate positively the cholinergic function through the inhibition of the acetylcholinesterase, a set of candidates was designed from a natural compound extracted from the cashew nutshell liquid, anacardic acid. In silico screening of this chemical library revealed a ligand that is more promising once it is correlated with an active drug through specific topological and electronic descriptors. The protein–ligand docking showed stable binding modes and the binding free energy computed for the active site of the receptor suggests that our ligand presents a potential biological response.