Computational Characterization of a Series of Eicosanoids

A. S.A. Gracon; S. J. Pernecky; M. C. Milletti; J.- A Park; Y. Yuan; H. Kim

doi:10.2174/1570180054038431

ISSN: 1570-1808
E-ISSN: 1875-628X

Computational Characterization of a Series of Eicosanoids
Authors: A. S.A. Gracon¹, S. J. Pernecky², M. C. Milletti³, J.- A Park⁴, Y. Yuan⁵ and H. Kim⁶
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¹ Department of Chemistry, Eastern Michigan University, Ypsilanti, MI, 48197, USA. ² Department of Chemistry, Eastern Michigan University, Ypsilanti, MI, 48197, USA. ³ Department of Chemistry, Eastern Michigan University, Ypsilanti, MI, 48197, USA. ⁴ Department of Chemistry, Eastern Michigan University, Ypsilanti, MI, 48197, USA. ⁵ Department of Chemistry, Eastern Michigan University, Ypsilanti, MI, 48197, USA. ⁶ Department of Chemistry, Eastern Michigan University, Ypsilanti, MI, 48197, USA.
Source: Letters in Drug Design & Discovery, Volume 2, Issue 4, Jun 2005, p. 322 - 328
DOI: https://doi.org/10.2174/1570180054038431
- Available online: 01 Jun 2005

Abstract

Ab initio molecular orbital calculations are employed to elucidate structural and electronic characteristics of a series of eicosanoids, which have been used to examine the specificity of a 14,15-DHET ELISA. The results of the calculations show that activity is correlated to two combined factors: molecular volume and energy of the HOMO.

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2005-06-01

2025-05-27

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Article Type: Review Article

Keyword(s): ab initio; arachidonic acid; binding affinity; molecular volume

Computational Characterization of a Series of Eicosanoids

Abstract

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