Table 4 Mean values for the important MD parameters calculated for PDK3, PDK3-bagrosin and PDK3-dehydrocholic acid complexes.

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

System

RMSD (nm)

RMSF (nm)

Rg (nm)

SASA (nm2)

#H-bonds

PDK3

0.32

0.12

2.15

181.31

278

PDK3-Bagrosin

0.28

0.13

2.18

181.35

282

PDK3-Dehydrocholic acid

0.29

0.13

2.19

186.55

278

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