. 2023 Jun 2;11(6):1624. doi: 10.3390/biomedicines11061624

Table 2.

Binding energies from redocking simulations of interaction of SIRT1, 2, and 3with the co-crystallized inhibitors.

Receptor/Inhibitor	Docking Procedure	Binding Energy (Kcal/mol)	Interaction Region on the Receptor
SIRT1/EX527 analog ^a	Blind	−11.07 ^b	Inhibition site
	Blind	−6.44 ^b	Binding site
	Focused	−11.25	Inhibition site
SIRT2/SirReal ^a	Blind	−10.92	Inhibition site
SIRT2/SirReal ^a	Focused	−12.39	Inhibition site
SIRT3/SRT1720 ^a	Blind	−13.66	Inhibition site
SIRT3/SRT1720 ^a	Focused	−13.59	Inhibition site

^a The structures with PDB codes 4I5I [25], 5DY4 [26], and 4BN5 [27] have been selected for SIRT1, 2, and 3, respectively. All structures present an inhibitor co-crystallized with the protein. ^b Two clusters of conformations under blind docking simulation are reported because they have different interaction regions on the receptor.