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Updated: Aug 18, 2026

Structure-Guided Design and Development of Novel Cyclophilin A Inhibitors and Ganoderiol-F Derivatives: An In-Silico Approach
Published on: June 23, 2026
Stereoselective binding of indomethacin ethanolamide derivatives to cyclooxygenase-1
Christopher W Moth1, Jeffrey J Prusakiewicz, Larry J Marnett
1Department of Chemistry, Vanderbilt University, Center for Structural Biology, 5142 Biosciences/MRB III, Nashville, Tennessee 37232-8725, USA.
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.
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