. 2022 Jan 29;23(3):1590. doi: 10.3390/ijms23031590

Table 2.

Docking simulation to identify the interactions between the ligand-binding domains of SIRT2 and MHY2245.

Compounds	Binding Energy (kcal/mol) ^a			No. of Van der Waals Bond Interaction Residues ^b	No. of Aromatic Interaction Residues ^b
Compounds	AutoDock Vina	AutoDock 4	Dock 6	No. of Van der Waals Bond Interaction Residues ^b	No. of Aromatic Interaction Residues ^b
AGK2 (SIRT2 inhibitor)	−10.7	−12.7	−36.66	15	1
MHY2245	−10.9	−9.99	−32.00	9	2

^a The Binding energy represents the binding affinity and capacity for the active site of SIRT2. ^b The number of Van der Waals bond interaction residues and aromatic interaction residues of the enzyme-inhibitor complex were determined using the AutoDock Vina, AutoDock 4, and Dock 6 programs.