Table 3 Different interactions between bagrosin, dehydrocholic acid and PDK3 residues.

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

S. No

Compounds

Binding free energy (kcal/ mol)

Ligand efficiency (kcal/mol/non-H atom)

Type of Interactions

Hydrogen bonds

van der Waals

Pi-Pi stacked/ Pi-Pi T-shaped

Pi-Sigma/Pi-Alkyl

1

Bagrosin

 − 10.6

0.4818

Gly327 (3.3Å)

Ile330, Glu247, Tyr326, Lys250,

Phe324

Ala127, Pro124,

2

Dehydrocholic acid

 − 10.5

0.3621

Gly327, Phe324 (2.4 Å)

Pro124, Ala127, Gln128, Ile330, Ile131, Tyr326, Gly327, His243, Glu247, Lys250,

 

Phe324

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