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

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

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

^a(a) refers to one of the enantiomers of the models and the diasteromeric peptides, respectively.
^bΔG binding values using normal mode entropy approximation.
^cTheoretically designed PCU-lactone-peptide inhibitors with the same side chain order than the previously synthesised PCU-lactam-peptides.

ISSN: 1423-0127