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Discovery of novel EGFR tyrosine kinase inhibitors by structure-based virtual screening

By using of structure-based virtual screening, 13 novel epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors were hit from SPECS database. By using of structure-based virtual screening, 13 novel epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors were discovered from 197... Full description

Journal Title: Bioorganic & Medicinal Chemistry Letters 15 June 2012, Vol.22(12), pp.4004-4009
Main Author: Li, Siyuan
Other Authors: Sun, Xianqiang , Zhao, Hongli , Tang, Yun , Lan, Minbo
Format: Electronic Article Electronic Article
Language: English
Subjects:
ID: ISSN: 0960-894X ; DOI: 10.1016/j.bmcl.2012.04.092
Link: http://dx.doi.org/10.1016/j.bmcl.2012.04.092
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recordid: sciversesciencedirect_elsevierS0960-894X(12)00542-2
title: Discovery of novel EGFR tyrosine kinase inhibitors by structure-based virtual screening
format: Article
creator:
  • Li, Siyuan
  • Sun, Xianqiang
  • Zhao, Hongli
  • Tang, Yun
  • Lan, Minbo
subjects:
  • Egfr
  • Docking
  • Inhibitor
  • Virtual Screening
  • Drug Discovery
ispartof: Bioorganic & Medicinal Chemistry Letters, 15 June 2012, Vol.22(12), pp.4004-4009
description: By using of structure-based virtual screening, 13 novel epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors were hit from SPECS database. By using of structure-based virtual screening, 13 novel epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors were discovered from 197,116 compounds in the SPECS database here. Among them, 8 compounds significantly inhibited EGFR kinase activity with IC50 values lower than 10μM. 3-{[1-(3-Chloro-4-fluorophenyl)-3,5-dioxo-4-pyrazolidinylidene]methyl}phenyl 2-thiophenecarboxylate (13), particularly, was the most potent inhibitor possessing the IC50 value of 3.5μM. The docking studies also provide some useful information that the docking models of the 13 compounds are beneficial to find a new path for designing novel EGFR inhibitors.
language: eng
source:
identifier: ISSN: 0960-894X ; DOI: 10.1016/j.bmcl.2012.04.092
fulltext: fulltext
issn:
  • 0960894X
  • 0960-894X
url: Link


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titleDiscovery of novel EGFR tyrosine kinase inhibitors by structure-based virtual screening
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identifierISSN: 0960-894X ; DOI: 10.1016/j.bmcl.2012.04.092
subjectEgfr ; Docking ; Inhibitor ; Virtual Screening ; Drug Discovery
descriptionBy using of structure-based virtual screening, 13 novel epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors were hit from SPECS database. By using of structure-based virtual screening, 13 novel epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors were discovered from 197,116 compounds in the SPECS database here. Among them, 8 compounds significantly inhibited EGFR kinase activity with IC50 values lower than 10μM. 3-{[1-(3-Chloro-4-fluorophenyl)-3,5-dioxo-4-pyrazolidinylidene]methyl}phenyl 2-thiophenecarboxylate (13), particularly, was the most potent inhibitor possessing the IC50 value of 3.5μM. The docking studies also provide some useful information that the docking models of the 13 compounds are beneficial to find a new path for designing novel EGFR inhibitors.
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abstractBy using of structure-based virtual screening, 13 novel epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors were hit from SPECS database. By using of structure-based virtual screening, 13 novel epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors were discovered from 197,116 compounds in the SPECS database here. Among them, 8 compounds significantly inhibited EGFR kinase activity with IC50 values lower than 10μM. 3-{[1-(3-Chloro-4-fluorophenyl)-3,5-dioxo-4-pyrazolidinylidene]methyl}phenyl 2-thiophenecarboxylate (13), particularly, was the most potent inhibitor possessing the IC50 value of 3.5μM. The docking studies also provide some useful information that the docking models of the 13 compounds are beneficial to find a new path for designing novel EGFR inhibitors.
pubElsevier Ltd
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date2012-06-15