Table 3.
List of the top-rated ligands obtained after virtual screening of the complete NCI Open Database using the Autodock Vina program for the Aβ42 interaction interface with the three Na,K-ATPase conformations. The complexes where the ligands (compounds) remained in the Na,K-ATPase sites forming the interaction interface after MD simulation are highlighted in green. The complexes where the ligands (compounds) entered the Na,K-ATPase cavity after MD simulation are highlighted in yellow. The complexes where the ligands (compounds) moved to the membrane after MD simulation are highlighted in red.
| Compound Name in the NCI and ZINC15 Databases |
Rating Number and Affinity to E1P, kcal/mol | Rating Number and Affinity to E2P, kcal/mol | Rating Number and Affinity to OBN, kcal/mol | Compound Chemical Formula |
|---|---|---|---|---|
| NCI39918 ZINC4430655 |
1 –9.4 | 4 –8.0 | 3 –8.6 |
|
| NCI610512 iodine (I) atom changed to hydrogen |
2 –9.3 | 7 –7.4 | 5 –7.6 |
|
| NCI686480 ZINC5542961 |
3 –9.1 | 3 –8.2 | 4 –8.1 |
|
| NCI39921 ZINC150471868 |
4 –8.9 | 1 –8.7 | 2 –8.7 |
|
| NCI617551 ZINC153412538 ZINC153412622 ZINC153412744 ZINC153412881 ZINC160342695 ZINC160342850 |
5 –8.9 | 2 –8.3 | 7 –7.4 |
|
| NCI84171 ZINC95857648 |
6 –8.7 | 5 –7.9 | 1 –8.9 |
|
| NCI298806 ZINC5390003 |
7 –8.7 | 10 –5.6 | 9 –6.7 |
|
| NCI23128 ZINC150340408 |
8 –8.7 | 8 –7.3 | 6 –7.6 |
|
| NCI688806 ZINC5543121 ZINC5543124 ZINC107044834 ZINC107044838 ZINC107044843 ZINC107044846 |
9 –8.7 | 6 –7.6 | 8 –7.4 |
|
| NCI58783 Na atom changed to hydrogen | 10 –8.6 | 9 –6.5 | 10 –6.4 |
|