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Discovery of Key Physicochemical, Structural, and Spatial Properties of RNA-Targeted Bioactive Ligands.

Publication ,  Journal Article
Morgan, BS; Forte, JE; Culver, RN; Zhang, Y; Hargrove, AE
Published in: Angewandte Chemie (International ed. in English)
October 2017

While a myriad non-coding RNAs are known to be essential in cellular processes and misregulated in diseases, the development of RNA-targeted small molecule probes has met with limited success. To elucidate the guiding principles for selective small molecule/RNA recognition, we analyzed cheminformatic and shape-based descriptors for 104 RNA-targeted ligands with demonstrated biological activity (RNA-targeted BIoactive ligaNd Database, R-BIND). We then compared R-BIND to both FDA-approved small molecule drugs and RNA ligands without reported bioactivity. Several striking trends emerged for bioactive RNA ligands, including: 1) Compliance to medicinal chemistry rules, 2) distinctive structural features, and 3) enrichment in rod-like shapes over others. This work provides unique insights that directly facilitate the selection and synthesis of RNA-targeted libraries with the goal of efficiently identifying selective small molecule ligands for therapeutically relevant RNAs.

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Published In

Angewandte Chemie (International ed. in English)

DOI

EISSN

1521-3773

ISSN

1433-7851

Publication Date

October 2017

Volume

56

Issue

43

Start / End Page

13498 / 13502

Related Subject Headings

  • Small Molecule Libraries
  • RNA
  • Principal Component Analysis
  • Organic Chemistry
  • Ligands
  • Drug Discovery
  • Databases, Chemical
  • 34 Chemical sciences
  • 03 Chemical Sciences
 

Citation

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Chicago
ICMJE
MLA
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Morgan, B. S., Forte, J. E., Culver, R. N., Zhang, Y., & Hargrove, A. E. (2017). Discovery of Key Physicochemical, Structural, and Spatial Properties of RNA-Targeted Bioactive Ligands. Angewandte Chemie (International Ed. in English), 56(43), 13498–13502. https://doi.org/10.1002/anie.201707641
Morgan, Brittany S., Jordan E. Forte, Rebecca N. Culver, Yuqi Zhang, and Amanda E. Hargrove. “Discovery of Key Physicochemical, Structural, and Spatial Properties of RNA-Targeted Bioactive Ligands.Angewandte Chemie (International Ed. in English) 56, no. 43 (October 2017): 13498–502. https://doi.org/10.1002/anie.201707641.
Morgan BS, Forte JE, Culver RN, Zhang Y, Hargrove AE. Discovery of Key Physicochemical, Structural, and Spatial Properties of RNA-Targeted Bioactive Ligands. Angewandte Chemie (International ed in English). 2017 Oct;56(43):13498–502.
Morgan, Brittany S., et al. “Discovery of Key Physicochemical, Structural, and Spatial Properties of RNA-Targeted Bioactive Ligands.Angewandte Chemie (International Ed. in English), vol. 56, no. 43, Oct. 2017, pp. 13498–502. Epmc, doi:10.1002/anie.201707641.
Morgan BS, Forte JE, Culver RN, Zhang Y, Hargrove AE. Discovery of Key Physicochemical, Structural, and Spatial Properties of RNA-Targeted Bioactive Ligands. Angewandte Chemie (International ed in English). 2017 Oct;56(43):13498–13502.
Journal cover image

Published In

Angewandte Chemie (International ed. in English)

DOI

EISSN

1521-3773

ISSN

1433-7851

Publication Date

October 2017

Volume

56

Issue

43

Start / End Page

13498 / 13502

Related Subject Headings

  • Small Molecule Libraries
  • RNA
  • Principal Component Analysis
  • Organic Chemistry
  • Ligands
  • Drug Discovery
  • Databases, Chemical
  • 34 Chemical sciences
  • 03 Chemical Sciences