Protective Effects of Aqueous Extracts of the Herb of Paederia scandens (Lour.) Merr. against HCl/EtOH-Induced Gastric Ulcer in Rats: Involvement and Inhibitors’ Identification of NF-κB Signaling

Figure 4

Screening of 13 potential inhibitors of NF-κB in P. scandens using pharmacophore modeling and molecular docking studies: (a) results of pharmacodynamic characteristic elements. The green sphere represents the hydrogen bond acceptor, the purple sphere represents the hydrogen bond donor, the blue sphere represents the hydrophobic group, the red sphere represents the positive charge center, and the yellow sphere represents the aromatic ring center; preferred pharmacophore model 01. It contains mainly 4 hydrogen-bonded receptors, 1 hydrophobic center, and 2 hydrogen bond donors. (b) Ligand profiler heat map. (c) The matching pattern diagram between pharmacophore model 01 and 14 potential NF-κB inhibitors in P. scandens. A–M are linarin, scandoside methyl ester, asperuloside, paederoside, paederosidic acid methyl ester, kaempferol 7-O-β-D-glucopyranoside, deacetyl asperulosidic acid methyl ester, rutin, geniposide, astragalin, quercimeritrin, quercetin, hirsutrin, and deacetyl asperulosidic acid. (d) The interaction of NF-κB p65 with paederoside was studied by molecular docking, and the docking results were expressed in 3D and 2D formats.

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