Table 4.

AutoDock-predicted binding energies (kcal/mol) for the binding of the CO, SA, and CH to three representative amyloid tetrameric models obtained in the previous simulation study [62] (models 1, 2, and 3 correspond to tetramers 1, 3, and 5 from the mentioned work, respectively).

Binding Mode	Aβ1-42 tetramer 1			Aβ1-42 tetramer 2			Aβ1-42 tetramer 3
	CO	SA	CH	CO	SA	CH	CO	SA	CH
1	−9.06	−9.97	−9.72	−9.36	−9.52	−9.26	−8.21	−10.45	−9.81
2	−8.48	−9.89	−8.93	−8.84	−9.46	−9.05	−7.94	−8.44	−8.43
3	−7.56	−9.14	−8.78	−8.80	−9.13	−7.91	−7.24	−8.26	−8.32
4	−7.51		−7.19	−7.28	−8.34	−7.42	−7.02	−7.96	−7.57
5	−6.43		−7.13	−7.25	−7.52	−7.33	−7.00	−7.68	−7.50
6	−5.77		−6.55	−7.04		−6.96	−6.80		−6.88
7							−6.55		−6.50
8							−6.01		−6.48