Table 1.

Docking binding energies and MM/GBSA-based energy rescoring calculations over MD simulations of metformin against SIRT1.

PDB ID	Ligand	Model	Binding Energy	MM/GBSA energy
			(kcal/mol)	(kcal/mol)b
			R0/R1a
4KXQ	APR	1	−4.0/−4.6	−18.6175
		2	−3.9/−3.8	−14.6640
		3	−3.3/−2.5	−13.8421
		4	−3.1/−2.0	−4.6926
4IF6	APR	1	−4.2/−4.2	−14.3340
		2	−4.4/−3.8	−12.7689
		3	−3.7/−3.8	−10.4075
		4	−3.1/−2.1	−13.2829
4ZZJ	4TQ	1	−2.3/−2.0	−0.8082
	CNA	2	−3.6/−3.4	−17.8281
		3	−3.5/−4.0	−25.1540
		4	−3.4/−3.4	−21.7529
4ZZI	4TQ	1	−2.1/−2.2	−2.2537
	1NS	2	−4.6/−3.2	−19.0828
4ZZH	4TO	1	−2.1/−1.7	−4.1866
4I5I	NAD	1	−5.0/−5.0	−13.4730
		2	−4.9/−4.9	−5.9833
		3	−4.4/−4.3	−14.8859
	4I5	4	−4.6/−3.7	−16.9806
5BTR	STL-A	1	−3.6/−3.6	−20.8897
	STL-B	2	−3.2/−3.1	−11.2383
		3	−2.9/−2.5	−26.9390
	STL-C	4	−3.2/−3.0	−11.0961
		5	−3.1/−3.2	−16.5834
	STL-D	6	−3.5/−3.7	−10.7575
		7	−3.5/−3.5	−23.6198
	STL-E	8	−3.4/−3.2	−25.0726
	STL-F	9	−3.4/−3.4	−18.9041
4IG9		1	−3.9/−3.9	−2.7150
		2	−4.4/−4.4	−8.3935

The more negative the binding energy, the more plausible the interaction.

^aEach docking calculation was performed twice (R0 and R1) to avoid false positives.

^bEnergy obtained after MM/GBSA calculations.

Green, best model per target; Yellow, models better maintaining the binding mode in docking and MD studies.