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

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

Volume: 7 Issue: 2

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

Affiliation:

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

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.

Cite this article as:

Lukowski A. Mark, Choi Jin Dae and Milletti C. Maria, Substrate Binding and Kinetic Aspects of the Peroxidation Reaction of Four Polyunsaturated Fatty Acids in the COX Active Site of PGHS-1, Letters in Drug Design & Discovery 2010; 7 (2) . https://dx.doi.org/10.2174/157018010790225895