Fig. 5 | Scientific Reports

Fig. 5

From: Unlocking the potential of phytochemicals in inhibiting SARS-CoV-2 MPro protein - an in silico and cell-based approach

Fig. 5

Binding modes of top-scoring non-glycoside phytochemicals with SARS-CoV-2 MPro. Left panels (A, C,E, G) show 3D surface representations of the binding pocket with compounds in stick format; right panels (B, D,F, H) display 2D interaction diagrams. Binding subsites (S1, S1’, S2, S2’, S4) are labeled in red. Compounds shown: (A-B) SAC binding to Cluster 3 conformation, (C-D) SAL binding to Cluster 3 conformation, (E-F) AHDPH binding to Cluster 3 conformation, and (G-H) Shikonin binding to Cluster 5 conformation.

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