Table 1. Summary of Investigated Molecules, Their Corresponding Simulations, and Their Binding Properties.a.
| no. of simulations in which the molecule is stable |
no. of simulations in which the molecule
adopted each binding mode |
||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| molecule | no. of docked poses used as initial structures for MD simulations | Aβ1–42fibril dissociation is absent | Aβ1–42fibril dissociation is initiated | binding mode 1 | binding mode 2 | binding mode 3 | uncategorized binding mode | ||||
| nd | d | nd | d | nd | d | nd | d | ||||
| SY12 | 25 | 13 | 5 | 6 | 2 | 3 | 1 | 1 | 1 | 3 | 1 |
| SY31 | 25 | 14 | 5 | 5 | 2 | 5 | 2 | 1 | 1 | 3 | 0 |
| SY5 | 23 | 14 | 4 | 4 | 2 | 3 | 2 | 3 | 0 | 4 | 0 |
| curcumin | 21 | 10 | 1 | 10 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
| total | 94 | 50 | 15 | 25 | 7 | 11 | 5 | 5 | 2 | 10 | 1 |
a
Column 1 corresponds to the investigated molecules. Column 2 corresponds to the total number of distinct docked poses and simulations per molecule. Column 3 corresponds to the number of MD simulations in which the molecule remains stable in its binding to the modeled fibril. Column 4 the number of simulations in which the molecule adopts binding modes 1, 2, 3, or an uncategorized binding mode. nd denotes no dissociation. pd denotes partial dissociation.