Table 6.
Top scoring of QN, CQ and 8 Amino-QN analogous screened using the selected pharmacophore hypothesis
| IUPAC Name | G-Score (kcal/mol) | Align Score | Vector Score | Volume Score | Fitness | Predicted activity (pIC50) |
|---|---|---|---|---|---|---|
| (9S)-Cinchonan-9-ol | -4.18 | 0.8099 | 0.5259 | 0.4368 | 1.2878 | 5.521 |
| (9S)-6′-Methoxycinchonan-9-ol | -5.47 | 1.0187 | 0.7020 | 0.2737 | 1.1268 | 5.85 |
| N-(7-Chloro-4-quinolinyl)-N’-ethyl-1,4-butanediamine | -3.84 | 0.1101 | 0.9993 | 0.5 | 2.4075 | 5.98 |
| 1,4-Pentanediamine, N4-(7-chloro-4-quinolinyl)-N1,N1-diethyl-Chloroquine | -3.52 | 0.1053 | 0.9983 | 0.4755 | 2.3861 | 5.86 |
| PrimaquineN4-(6-Méthoxy-8-quinoléinyl)-1,4-pentanediamine | -5.14 | 0.5014 | 0.9017 | 0.4005 | 1.8844 | 5.75 |
| N4-{2,6-Diméthoxy-4-méthyl-5-[3-(trifluorométhyl)phénoxy]-8-quinoléinyl}-1,4-pentanediamine | -5.32 | 0.5274 | 0.9118 | 0.2755 | 1.7478 | 5.67 |