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Text
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<a href="http://doi.org/10.1016/j.bmcl.2010.01.140" target="_blank" rel="noreferrer noopener">http://doi.org/10.1016/j.bmcl.2010.01.140</a>
Pages
1918–1923
Issue
6
Volume
20
Dublin Core
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Title
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3D-QSAR and docking studies on transforming growth factor (TGF)-beta receptor 1 antagonists.
Publisher
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Bioorganic & medicinal chemistry letters
Date
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2010
2010-03
Subject
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Models; Molecular; Quantitative Structure-Activity Relationship; Receptors; Transforming Growth Factor beta/*antagonists & inhibitors
Creator
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Geldenhuys Werner J; Nakamura Hiroshi
Description
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The transforming growth factor-beta (TGF-beta) is part of a family of cytokines which regulate various signaling pathways such as cell development, growth, and tissue injury. Although several studies have been published describing the synthesis of small compounds which inhibit the receptor of TGF-beta, especially the subtype 1 receptor (TGBR1) kinase, no 3D-quantitiative structure-activity relationship study has been published. Here we describe the development of a comparative molecular field analysis (CoMFA) model which yielded a partial least squares statistical cross validated r(2) of \textgreater0.3. CoMFA maps agree with docking studies and pharmacophore analysis that hydrogen bonding is important for binding to ALK-5. These studies could enable the medicinal chemist to develop novel inhibitors which can be used in glaucoma filtration surgery.
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<a href="http://doi.org/10.1016/j.bmcl.2010.01.140" target="_blank" rel="noreferrer noopener">10.1016/j.bmcl.2010.01.140</a>
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2010
Bioorganic & medicinal chemistry letters
Geldenhuys Werner J
Models
Molecular
Nakamura Hiroshi
Quantitative Structure-Activity Relationship
Receptors
Transforming Growth Factor beta/*antagonists & inhibitors