The Poisson–Boltzmann (PB) binding free energy (ΔG_{bind_pbsa}) of Sirt1 complexed with inhibitors Ex527, 7d and 13h. In all the results energy (kcal mol⁻¹) was represented as mean ± SE.

Energy component	Average energy in kcal mol−1
	Ex527	7d	13h
ΔEint	0	0	0
ΔEvdW	−31.31 ± 0.33	−54.88 ± 0.58	−43.77 ± 0.42
ΔEele	−22.13 ± 0.51	−86.63 ± 1.30	−82.11 ± 1.20
ΔEpb_solv	32.76 ± 0.47	119.88 ± 1.58	102.44 ± 1.08
ΔEnp_solv	−2.97 ± 0.01	−5.96 ± 0.03	−4.49 ± 0.02
ΔGgas	−53.65	−141.51 ± 1.55	−125.88 ± 1.30
ΔGsolv	−29.79 ± 0.47	113.91 ± 1.56	97.95 ± 1.07
ΔH	−23.66 ± 0.37	−27.60 ± 0.78	−27.93 ± 0.67
T × ΔS	−18.80 ± 0.85	−26.70 ± 0.92	−23.50 ± 2.36
ΔG bind_pbsa (kcal mol −1 )	−4.86	−1.10	−4.43