TABLE 4.

Summary of binding affinities (ΔG and G-score), entropy (TΔS), enthalpy (ΔH_PB and ΔH_GB), and Buried Surface Area (BSA) values calculated for lead candidates and TRA. Entropy-enthalpy compensation data of the peptide-ligand complexes is obtained from the normal-mode analyses of 100 ns trajectories at the temperature of 298.15 K.

Compound	ΔGPB	ΔGGB	ΔGPR	G-score kcal/mol	TΔS	ΔHPB	ΔHGB	BSA, Å2
Menadione	−13.75	−19.71	−38.81	−6.51	−20.4	−34.15	−40.11	489.77
Camphotamide	−15.61	−14.86	−21.36	−5.08	−17.86	−33.47	−32.72	481.09
TRA	−2.28	−10.1	−16.31	−4.49	−17.91	−20.19	−28.01	373.56