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^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

42 Scopus citations

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.

Original language	English
Pages (from-to)	1167-1171
Number of pages	5
Journal	European Journal of Medicinal Chemistry
Volume	44
Issue number	3
DOIs	https://doi.org/10.1016/j.ejmech.2008.06.005
State	Published - Mar 2009
Externally published	Yes

Keywords

11β-HSD1
11β-HSD2
Docking
Inhibitor
Pharmacophore

Access to Document

10.1016/j.ejmech.2008.06.005

Cite this

@article{b167b3a3d22041c8bc01e933d8f1d1d1,

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",

pages = "1167--1171",

journal = "European Journal of Medicinal Chemistry",

issn = "0223-5234",

publisher = "Elsevier Masson s.r.l.",

number = "3",

}

TY - JOUR

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

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this