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Figure 2
Pharmacophore-based selection of resveratrol-derived polyphenols. A pharmacophore model of resveratrol was generated in LigandScout 4.4, highlighting hydrogen-bond donors (HBDs, green spheres), hydrogen-bond acceptors (HBAs, red spheres), hydrophobic moieties (H, yellow spheres), and aromatic rings (ARs, blue circles). The model was used to screen the DrugBank database, yielding polyphenols with high structural and pharmacophoric similarity scores (0.71–0.90, indicated in brackets). The figure shows the overlay of resveratrol (gray/red) with representative top candidates, illustrating conservation of key pharmacophoric features. These similarities provided the rationale for selecting the compounds for subsequent docking and in vivo validation.