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https://dspace.ctu.edu.vn/jspui/handle/123456789/54704
Title: | Sàng lọc ảo các chất có khả năng ức chế phosphodiesterase 9 ứng dụng trong điều trị Alzheimer |
Authors: | Lê, Minh Trí Đinh, Văn Toàn Thái, Khắc Minh |
Keywords: | Phosphodiesterase 9 Inhibitor 2D-QSAR 3D-pharmacophore |
Issue Date: | 2018 |
Series/Report no.: | Tạp chí Dược học;Số 511 .- Tr.68-72 |
Abstract: | In view that phosphodiesterase 9 (PDE9) inhibitors are potentially applied in the treatment of Alzheimer's disease, 2D-QSAR, 3D-pharmacophore and molecular docking models were developed for virtual screening of new PDE9 inhibitors. The 2D-QSAR model was built on a database collection of 477 PDE9 inhibitors from 8 scientific papers and individual 15 patents. The HipHop algorithm was used to create the 3D-pharmacophore models based on a database of six strong Inhibitors. The molecular docking studies were performed on PDE9 structures (pdb 4Y86). These 3 models were applied to virtual screening for new PDE9 inhibitors on 6 databases inclusive of 380,330 compounds. By the virtual screening, three compounds of various structural frames were found having highly predicted PDE9 inhibitory activity (predicted IC₅₀ ≤ 50 nM). This may provide the basis for designing novel PDE9 inhibitors able of crossing the blood-brain barrier and granting high safety. |
URI: | https://dspace.ctu.edu.vn/jspui/handle/123456789/54704 |
ISSN: | 0866-7861 |
Appears in Collections: | Dược học |
Files in This Item:
File | Description | Size | Format | |
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_file_ Restricted Access | 3.83 MB | Adobe PDF | ||
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