Structure-based virtual screening for identification of novel 11β-HSD1 inhibitors

Huaiyu Yang; Yu Shen; Junhua Chen; Qunfeng Jiang; Ying Leng; Jianhua Shen

doi:10.1016/j.ejmech.2008.06.005

Structure-based virtual screening for identification of novel 11β-HSD1 inhibitors

Huaiyu Yang
, Yu Shen
, Junhua Chen
, Qunfeng Jiang
, Ying Leng
, Jianhua Shen^*

^*此作品的通讯作者

CAS - Shanghai Institute of Materia Medica
East China University of Science and Technology

科研成果: 期刊稿件 › 文章 › 同行评审

42 引用（Scopus）

摘要

Structure-based pharmacophore models were built by using LigandScout and used for virtual screening of the SPECS database to identify new potential 11β-HSD1 inhibitors. As a refinement of the results obtained from virtual 3D pharmacophore screening, the best fitting virtual hits were subjected to docking study. The resulting compounds were tested in an enzyme assay and revealed several compounds with novel scaffolds that show sub-micromolar activity and high selectivity for 11β-HSD1 against 11β-HSD2.

源语言	英语
页（从-至）	1167-1171
页数	5
期刊	European Journal of Medicinal Chemistry
卷	44
期	3
DOI	https://doi.org/10.1016/j.ejmech.2008.06.005
出版状态	已出版 - 3月 2009
已对外发布	是

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title = "Structure-based virtual screening for identification of novel 11β-HSD1 inhibitors",

abstract = "Structure-based pharmacophore models were built by using LigandScout and used for virtual screening of the SPECS database to identify new potential 11β-HSD1 inhibitors. As a refinement of the results obtained from virtual 3D pharmacophore screening, the best fitting virtual hits were subjected to docking study. The resulting compounds were tested in an enzyme assay and revealed several compounds with novel scaffolds that show sub-micromolar activity and high selectivity for 11β-HSD1 against 11β-HSD2.",

keywords = "11β-HSD1, 11β-HSD2, Docking, Inhibitor, Pharmacophore",

author = "Huaiyu Yang and Yu Shen and Junhua Chen and Qunfeng Jiang and Ying Leng and Jianhua Shen",

year = "2009",

month = mar,

doi = "10.1016/j.ejmech.2008.06.005",

language = "英语",

volume = "44",

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T1 - Structure-based virtual screening for identification of novel 11β-HSD1 inhibitors

AU - Yang, Huaiyu

AU - Shen, Yu

AU - Chen, Junhua

AU - Jiang, Qunfeng

AU - Leng, Ying

AU - Shen, Jianhua

PY - 2009/3

Y1 - 2009/3

N2 - Structure-based pharmacophore models were built by using LigandScout and used for virtual screening of the SPECS database to identify new potential 11β-HSD1 inhibitors. As a refinement of the results obtained from virtual 3D pharmacophore screening, the best fitting virtual hits were subjected to docking study. The resulting compounds were tested in an enzyme assay and revealed several compounds with novel scaffolds that show sub-micromolar activity and high selectivity for 11β-HSD1 against 11β-HSD2.

AB - Structure-based pharmacophore models were built by using LigandScout and used for virtual screening of the SPECS database to identify new potential 11β-HSD1 inhibitors. As a refinement of the results obtained from virtual 3D pharmacophore screening, the best fitting virtual hits were subjected to docking study. The resulting compounds were tested in an enzyme assay and revealed several compounds with novel scaffolds that show sub-micromolar activity and high selectivity for 11β-HSD1 against 11β-HSD2.

KW - 11β-HSD1

KW - 11β-HSD2

KW - Docking

KW - Inhibitor

KW - Pharmacophore

UR - https://www.scopus.com/pages/publications/60849135109

U2 - 10.1016/j.ejmech.2008.06.005

DO - 10.1016/j.ejmech.2008.06.005

M3 - 文章

C2 - 18653260

AN - SCOPUS:60849135109

SN - 0223-5234

VL - 44

SP - 1167

EP - 1171

JO - European Journal of Medicinal Chemistry

JF - European Journal of Medicinal Chemistry

IS - 3

ER -

Structure-based virtual screening for identification of novel 11β-HSD1 inhibitors

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