Abstract:
:Mediterranean Carthamus tinctorius (Safflower) is used for treatment of inflammatory conditions and neuropsychiatric disorders. Recently C. tinctorius lignans arctigenin and trachelogenin but not matairesinol were described to interfere with the activity of tryptophan-degrading enzyme indoleamine 2,3-dioxygenase (IDO) in peripheral blood mononuclear cells in vitro. We examined a potential direct influence of compounds on IDO enzyme activity applying computational calculations based on 3D geometry of the compounds. The interaction pattern analysis and force field-based minimization was performed within LigandScout 3.03, the docking simulation with MOE 2011.10 using the X-ray crystal structure of IDO. Results confirm the possibility of an intense interaction of arctigenin and trachelogenin with the binding site of the enzyme, while matairesinol had no such effect.
journal_name
FEBS Open Biojournal_title
FEBS open bioauthors
Temml V,Kuehnl S,Schuster D,Schwaiger S,Stuppner H,Fuchs Ddoi
10.1016/j.fob.2013.08.008subject
Has Abstractpub_date
2013-09-07 00:00:00pages
450-2issn
2211-5463pii
S2211-5463(13)00049-1journal_volume
3pub_type
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