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Article Navigation >  Journal of Pharmaceutical Practice and Service  > 2018  >  36(2): 116-120

XU Ziyi, SUN Yuhan, FAN Li, LU Guangzhao, ZHANG Yingnan, ZHANG He. Preparation and cytotoxicity of doxorubicin-containing gold nanoparticles[J]. Journal of Pharmaceutical Practice and Service, 2024, 42(2): 73-77, 81. doi: 10.12206/j.issn.2097-2024.202308043
Citation: 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
shu

The construction of pharmacophore model for (1,3)-β-D-glucan synthase small molecule inhibitors

doi: 10.3969/j.issn.1006-0111.2018.02.005
  • 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
  • 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.
  • [1] Kurtz MB,Douglas CM. Lipopeptide inhibitors of fungal glucan synthase[J]. J Med Vet Mycol,1997,35(2):79-86.
    [2] Onishi J,Meinz M,Thompson J,et al. Discovery of novel antifungal (1,3)-beta-D-glucan synthase inhibitors[J]. Antimicrob Agents Chemother,2000,44(2):368-377.
    [3] Castro C, Ribas JC,Valdivieso MH,et al. Papulacandin B resistance in budding and fission yeasts:isolation and characterization of a gene involved in (1,3)beta-D-glucan synthesis in Saccharomyces cerevisiae[J]. J Bacteriol,1995,177(20):5732-5739.
    [4] Taft CS,Enderlin CS,Selitrennikoff CP. A high throughput in vitro assay for fungal (1,3)beta-glucan synthase inhibitors[J]. J Antibiot,1994,47(9):1001-1009.
    [5] Ma CM,Kully M,Khan JK,et al. Synthesis of chlorogenic acid derivatives with promising antifungal activity[J]. Bioorg Med Chem,2007,15(21):6830-6833.
    [6] Ting PC,Kuang R,Wu H,et al. The synthesis and structure-activity relationship of pyridazinones as glucan synthase inhibitors[J]. Bioorg Med Chem Lett,2011,21(6):1819-1822.
    [7] Kuang R,Wu H,Ting PC,et al. The optimization of pyridazinone series of glucan synthase inhibitors[J]. Bioorg Med Chem Lett,2012,22(16):5268-5271.
    [8] Zych AJ,Lam SQ,Jenkins DM,et al. Lead optimization of a sulfonylurea-based piperazine pyridazinone series of glucan synthase inhibitors[J]. Bioorg Med Chem Lett, 2012,22(14):4896-4899.
    [9] Zhou G,Ting PC,Aslanian R,et al. SAR studies of pyridazinone derivatives as novel glucan synthase inhibitors[J]. Bioorg Med Chem Lett,2011,21(10):2890-2893.
    [10] 贺潇蒙. 新型抗真菌先导化合物的设计、合成和活性研究[D]. 上海:第二军医大学,2015.
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The construction of pharmacophore model for (1,3)-β-D-glucan synthase small molecule inhibitors

doi: 10.3969/j.issn.1006-0111.2018.02.005
  • 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

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.

XU Ziyi, SUN Yuhan, FAN Li, LU Guangzhao, ZHANG Yingnan, ZHANG He. Preparation and cytotoxicity of doxorubicin-containing gold nanoparticles[J]. Journal of Pharmaceutical Practice and Service, 2024, 42(2): 73-77, 81. doi: 10.12206/j.issn.2097-2024.202308043
Citation: 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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