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In Silico Investigation of Potential Src Kinase Ligands from Traditional Chinese Medicine

Figure 10

Spatial contour of test ligands to generated CoMSIA maps.

Color blocks represent favor/disfavor steric field (green/yellow), favor/disfavor hydrophobic interaction (cyan/white), favor/disfavor hydrogen donor (purple/magenta). Saracatinib (A) forms H-bonds with Met341 which is located near the region favoring hydrogen bond donors and hydrophobic interactions. The compact structures of Isopraeroside IV (B) and 9HGF (C) allowed interactions with Src kinase without defying regions disfavoring interactions. The benzene moieties of aurantiamide (D) were in proximity to the steric disfavoring region, suggesting lower bioactivity.

Figure 10

doi: https://doi.org/10.1371/journal.pone.0033728.g010