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

Author(s): Mark A. Lukowski, Dae Jin Choi, Maria C. Milletti

Journal Name: Letters in Drug Design & Discovery

Volume 7 , Issue 2 , 2010

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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.

Keywords: Cyclooxygenase, Polyunsaturated fatty acids, Peroxidation, Density functional theory, Enzyme activity

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Article Details

Year: 2010
Page: [88 - 97]
Pages: 10
DOI: 10.2174/157018010790225895
Price: $65

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