Stereoselective binding of indomethacin ethanolamide derivatives to cyclooxygenase-1.

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Moth CW, Prusakiewicz JJ, Marnett LJ, Lybrand TP

Stereoselective binding of indomethacin ethanolamide derivatives to cyclooxygenase-1.

J Med Chem. 2005 May 19;48(10):3613-20.

PubMed ID

15887968 [ View in PubMed

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Abstract

We have used molecular modeling studies and molecular dynamics simulations to generate three-dimensional models for cyclooxygenase-1 complexes with a series of indomethacin ethanolamide derivatives. These studies provide a plausible explanation for the stereoselective ligand binding preferences observed experimentally for these inhibitors and predict the general binding mode as well as specific structural details for the ligand-enzyme complexes. These studies provide insight into the nature of cyclooxygenase-1 interactions with a series of novel inhibitors and should help increase our understanding of key structural determinants for cyclooxygenase isozyme-selective inhibitor binding.

DrugBank Data that Cites this Article

Drug Targets

Drug	Target	Kind	Organism	Pharmacological Action	Actions
Indomethacin	Prostaglandin G/H synthase 1	Protein	Humans	Unknown	Inhibitor	Details