Virtual screen of effective AChE inhibitory constituents from Glycyrrhizae Radix et Rhizoma based on pharmacophore and molecular docking.
10.19540/j.cnki.cjcmm.20191112.201
- Author:
Guang-Xin LIU
1
;
Ze-Feng ZHAO
2
;
Jing XIE
2
;
Jie SANG
1
;
Ye-Fei LIANG
1
;
Ming-Cheng QIAN
3
;
Cui-Qin LI
1
Author Information
1. Key Laboratory of the Ministry of Education for Medicinal Resources and Natural Pharmaceutical Chemistry, National Engineering Laboratory for Resource Development of Endangered Crude Drugs in Northwest of China, College of Life Sciences, Shaanxi Normal University Xi'an 710062, China.
2. Biomedicine Key Laboratory of Shaanxi Province,Northwest University Xi'an 710069, China.
3. School of Pharmaceutical Engineering & Life Science, Changzhou University Changzhou 213164, China.
- Publication Type:Journal Article
- Keywords:
AChE inhibitor;
Glycyrrhizae Radix et Rhizoma;
anti-dementia;
molecular docking;
pharmacophore
- MeSH:
Drugs, Chinese Herbal;
Glycyrrhiza;
Molecular Docking Simulation;
Rhizome;
Triterpenes
- From:
China Journal of Chinese Materia Medica
2020;45(10):2431-2438
- CountryChina
- Language:Chinese
-
Abstract:
This research is to predict anti-Alzheimer's disease active constituents on the target of acetylcholinesterase(AChE) from Glycyrrhizae Radix et Rhizoma with the help of pharmacophore and molecular docking. AChE ligand-based pharmacophore model was set up and the molecular library of the constituents from Glycyrrhizae Radix et Rhizoma were established by collecting literature. Then the constituents from Glycyrrhizae Radix et Rhizoma were screen for the potential AChE inhibitory potency in silico through matching with the best pharmacophore model. The flexible docking was used to evaluate the interactions between compounds screened from pharmacophore model and AChE protein(PDB ID:4 EY7). The interactions were expressed including but not limited to CDOCKER interaction energy, hydrogen bonds and non-bonding interactions. The molecular library of Glycyrrhizae Radix et Rhizoma contains 44 chemical constituents. As for the pharmacophore model, six kinds of potential AChE inhibitory constituents from Glycyrrhizae Radix et Rhizoma were considered to be the promising compounds according to the results of searching 3 D database of pharmacophore model. The molecular docking was possessed and the interaction patterns were given to show the detail interactions. The compounds screening from the pharmacophore model were consistent with the existing studies to some degree, indicating that the virtual screen protocols of AChE inhibitory constituents from Glycyrrhizae Radix et Rhizoma based on pharmacophore and molecular docking was reliable.
