The construction of pharmacophore model for(1,3)-β-D-glucan synthase small molecule inhibitors
10.3969/j.issn.1006-0111.2018.02.005
- VernacularTitle:(1,3)-β-D-葡聚糖合成酶小分子抑制剂药效团模型的构建
- Author:
Yanjuan JIANG
1
;
Lijun CUI
;
Xiaomeng HE
;
Na LIU
;
Chunquan SHENG
Author Information
1. 福建中医药大学
- Keywords:
small molecule inhibitors;
pharmacophore model;
drug design;
ligand
- From:
Journal of Pharmaceutical Practice
2018;36(2):116-120
- CountryChina
- Language:Chinese
-
Abstract:
Objective To perform the ligand-based computer-aided drug design and construct the pharmacophore model of(1,3)-β-D-Glucan Synthase(GS)small molecule inhibitors.Method Six small molecules with diverse structures and good inhibitory activity were selected to construct the training set.The HipHop algorithm in Catalyst pharmacophore generation module was utilized to construct the pharmacophore models.The pharmacophore models were evaluated by constructed Decoy-set 3D database.Results Pharmacophore 02 has a good enrichment factor,sensitivity and specificity parameters.Pharmacoph-ore model validation with Decoyset 3D database proved that the model has good distinguishing capability.Conclusion The pharmacophore model of GS small molecule inhibitors was constructed and tested.It will provide valuable information for de-sign and discovery of novel small molecule GS inhibitors.
