Computational Characterization of a Series of Eicosanoids

Author(s): A. S.A. Gracon, S. J. Pernecky, M. C. Milletti, J.- A Park, Y. Yuan, H. Kim.

Journal Name: Letters in Drug Design & Discovery

Volume 2 , Issue 4 , 2005

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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.

Keywords: ab initio, binding affinity, arachidonic acid, molecular volume

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Article Details

VOLUME: 2
ISSUE: 4
Year: 2005
Page: [322 - 328]
Pages: 7
DOI: 10.2174/1570180054038431
Price: $58

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