3D-QSAR and docking studies on transforming growth factor (TGF)-beta receptor 1 antagonists.

Title

3D-QSAR and docking studies on transforming growth factor (TGF)-beta receptor 1 antagonists.

Creator

Geldenhuys Werner J; Nakamura Hiroshi

Publisher

Bioorganic & medicinal chemistry letters

Date

2010
2010-03

Description

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.

Subject

Models; Molecular; Quantitative Structure-Activity Relationship; Receptors; Transforming Growth Factor beta/*antagonists & inhibitors

Rights

Article information provided for research and reference use only. All rights are retained by the journal listed under publisher and/or the creator(s).

Pages

1918–1923

Issue

6

Volume

20

Citation

Geldenhuys Werner J; Nakamura Hiroshi, “3D-QSAR and docking studies on transforming growth factor (TGF)-beta receptor 1 antagonists.,” NEOMED Bibliography Database, accessed June 22, 2021, https://neomed.omeka.net/items/show/3490.

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