Fig. 4 | Scientific Reports

Fig. 4

From: Exploring PDK3 inhibition in lung cancer through drug repurposing for potential therapeutic interventions

Fig. 4

Analysis of the structural evolution of PDK3 over a 100 ns MD simulation. (A) Rg plot showing the compactness of free PDK3 and its complexes with Bagrosin and Dehydrocholic acid. (B) SASA plot showing the exposure of PDK3 to the solvent over time. Black, red, and green lines represent free PDK3, the Bagrosin-PDK3 complex, and the Dehydrocholic acid-PDK3 complex, respectively. (C) PDF plot of Rg before and after Bagrosin and Dehydrocholic acid binding. (D) PDF plot of SASA before and after compound binding.

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