3D Pharmacophore Model Construction of DPP-Ⅳ Inhibitors
Abstract: The 3D pharmacophore model of DPP-Ⅳ inhibitors was established using the Discovery Studio software with the training set of 20 DPP-Ⅳ inhibitors. The best pharmacophore hypothesis (Hypo 1) consists of one hydro- gen-bond acceptor, one hydrophobic point, one positive ionizable group, one aromatic ring as well as five excluded volumes. Fischer’s validation clearly shows that proposed Hypo 1 has highly predictive ability and can be efficiently used as a 3D query for virtual screening to retrieve potential inhibitors from ZINC databases. The hit compounds sub- sequently were docked into the DPP-Ⅳ active site and 21 compounds were obtained based on PLP2 scoring function. Therefore, this study could provide scientific basis for denovo design of DPP-Ⅳ inhibitors.
文章引用: 韩天佼 , 李悦青 , 谷俊峰 , 曹志 , 赵伟杰 , 王希诚 (2012) DPP-Ⅳ抑制剂三维药效团模型构建。 化学工程与技术， 2， 53-60. doi: 10.12677/hjcet.2012.22010
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