TITLE

Substrate Binding and Kinetic Aspects of the Peroxidation Reaction of Four Polyunsaturated Fatty Acids in the COX Active Site of PGHS-1

AUTHOR(S)
Lukowski, Mark A.; Dae Jin Choi; Milletti, Maria C.
PUB. DATE
February 2010
SOURCE
Letters in Drug Design & Discovery;Feb2010, Vol. 7 Issue 2, p88
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
We examine trends in binding strength and activation barriers of four polyunsaturated fatty acids in the cyclooxygenase active site of PGHS-1 that influence the relative rates of oxygenation. A Natural Bond Orbital analysis at the B3LYP/6-31G level of theory is used to determine that the overall binding strength. Relative barriers for the rate-determining step are calculated at the B3LYP/3-21G level of theory.
ACCESSION #
67723298

 

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