Abstract:
:Microsomal prostaglandin E synthase-1 (mPGES-1) is the key enzyme for prostaglandin E2 (PGE2) generation during inflammation and is a potential target for designing anti-inflammatory drugs. Potential inhibitors of m-PGES-1 were selected from traditional Chinese medicine (TCM Database@Taiwan) based on the pharmacophore map generated by the top HypoGen hypothesis and validated using structure- and ligand-based analysis. Key features for potential m-PGES-1 inhibitors include pi-interactions and H-bond donors. TCM compounds, shanciol B, shanciol A, castilliferol, and aurantiamide acetate, contoured to the quantitative structure-activity relationship pharmacophore and exhibited high docking scores and binding stability with m-PGES-1. Bioactivity models multiple linear regression (MLR) and support vector machine also supported activity predictions for the candidate compounds. Our results indicate that the investigated TCM compounds could be of use for development into mPGES-1 inhibitors.
journal_name
Chem Biol Drug Desjournal_title
Chemical biology & drug designauthors
Chen KC,Sun MF,Yang SC,Chang SS,Chen HY,Tsai FJ,Chen CYdoi
10.1111/j.1747-0285.2011.01202.xsubject
Has Abstractpub_date
2011-10-01 00:00:00pages
679-88issue
4eissn
1747-0277issn
1747-0285journal_volume
78pub_type
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