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

Table 1.

Docking simulation to identify the interactions between the ligand binding domains of SIRT1 and MHY2245.

Compounds	Binding Energy (kcal/mol) ^a			No. of Van der Waals Bond Interaction Residues ^b
Compounds	AutoDock Vina	AutoDock 4	Dock 6	No. of Van der Waals Bond Interaction Residues ^b
Splitomicin (SIRT1 inhibitor)	−9.6	−7.63	−28.46	5
MHY2245	−9.7	−9.7	−33.47	5

^a The Binding energy represents the binding affinity and capacity for the active site of SIRT1 ^b The number of Van der Waals bond interaction residues of the enzyme-inhibitor complex were determined using the AutoDock Vina, AutoDock 4, and Dock 6 programs.