Fig. 6 | Scientific Reports

Fig. 6

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

Fig. 6

Binding interactions of SARS-CoV-2 MPro and phytochemicals with high docking scores in at least one protein conformation. 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, S4) are labeled in red. Compounds shown: (A-B) Cynarin binding to Cluster 1conformation, (C-D) Demethoxycurcumin binding to Cluster 2 conformation, (E-F) Hexahydrocurcumin binding to Cluster 3 conformation, and (G-H) Withaferin A binding to Cluster 5 conformation.

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