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Table 2 Binding free energies of solvation and its components using normal mode analysis for the PCU-based ligands complexed with the HIV protease in kcal/mol

From: Pentacycloundecane lactam vs lactone norstatine type protease HIV inhibitors: binding energy calculations and DFT study

Ligand a ΔE Ele ΔE VDW ΔE Sol (PB) ΔE Sol (GB) ΔG Bind (PBSA) ΔG Bind (GBSA)
PCU-lactam-NH-EAIS(a) −20.38 −67.15 45.78 44.53 −46.91 (-20.10)b −54.76 (-22.37)b
PCU-lactone-NH-EAIS(a) c −26.90 −64.81 56.64 54.19 −42.62 (-17.09)b −45.37 (-19.62)b
  1. a(a) refers to one of the enantiomers of the models and the diasteromeric peptides, respectively.
  2. bΔG binding values using normal mode entropy approximation.
  3. cTheoretically designed PCU-lactone-peptide inhibitors with the same side chain order than the previously synthesised PCU-lactam-peptides.