Fig. 6 | Scientific Reports

Fig. 6

From: Integrative molecular simulations reveal NeuroAid II mechanisms in ischemic stroke through network pharmacology, molecular dynamics, and pharmacophore modeling

Fig. 6

3D pharmacophore modeling of ligand interactions with MMP2: (a) Aspirin, (b) TP0597850 (standard antagonist), (c) Baicalin, (d) DCP-sterol, and (e) DMCG. Yellow spheres indicate hydrophobic interaction sites, green arrows represent hydrogen bond donors, and red arrows signify hydrogen bond acceptors. The visualized pharmacophore features highlight key interaction residues within the MMP2 binding pocket, with notable conservation of hydrogen bonding at Ala86 in TP0597850, baicalin, and DMCG, suggesting a shared anchoring mechanism relevant to antagonistic activity. The figures were generated using LigandScout version 4.5 (Inte:Ligand GmbH, Vienna, Austria; https://docs.inteligand.com/ligandscout/).

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