JIANG Yanjuan, CUI Lijun, HE Xiaomeng, LIU Na, SHENG Chunquan. The construction of pharmacophore model for (1,3)-β-D-glucan synthase small molecule inhibitors[J]. Journal of Pharmaceutical Practice and Service, 2018, 36(2): 116-120. doi: 10.3969/j.issn.1006-0111.2018.02.005
| Citation:
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JIANG Yanjuan, CUI Lijun, HE Xiaomeng, LIU Na, SHENG Chunquan. The construction of pharmacophore model for (1,3)-β-D-glucan synthase small molecule inhibitors[J]. Journal of Pharmaceutical Practice and Service, 2018, 36(2): 116-120. doi: 10.3969/j.issn.1006-0111.2018.02.005
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The construction of pharmacophore model for (1,3)-β-D-glucan synthase small molecule inhibitors
- 1.
Fujian University of Traditional Chinese Medicine, Fu Zhou 350122, China;School of Pharmacy, Second Military Medical University, Shanghai 200433, China
- 2.
School of Pharmacy, Shanghai University of Medicine & Health Sciences, Shanghai 201318, China
- 3.
School of Pharmacy, Second Military Medical University, Shanghai 200433, China
- Received Date: 2017-08-20
- Rev Recd Date:
2018-01-19
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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 Decoyset 3D database. Results Pharmacophore 02 has a good enrichment factor, sensitivity and specificity parameters. Pharmacophore 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 design and discovery of novel small molecule GS inhibitors.
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