Fig. 5 | Scientific Reports

Fig. 5

From: Computational and pharmacophore-based study of Camellia sinensis phytochemicals targeting BRAF in melanoma

Fig. 5

Structure-based pharmacophore model of BRAF protein structure with showing (A) key co-crystalized ligand–protein interactions generated by LigandScout, version 4.5 (https://ligandscout.com/). Aromatic features (orange spheres) and hydrogen bond acceptor features (blue mesh spheres) highlight the critical interaction points within the protein binding site. Protein secondary structures are shown as ribbons (yellow and red). Besides, F1, F4, F5, and F6 represents aromatic functional groups while F2, and F3 represents hydrogen bond acceptor functional groups. (B) Epicatechin gallate, (C) Epigallocatechin 3-0- cinnamate, (D) Theaflagallin, and (E) Plixorafenib (Control drug). Left panels show 3D pharmacophore features such as H-bond donors (green), acceptors (red), aromatic rings (purple), and hydrophobic regions (yellow). While right panels depict 2D feature interactions.

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