Table 2.
Compounds selected from QSAR PLS scores, with calculated EIIP descriptor values, predicted activity, docking scores, and experimental data.
| No | Code | AQVN | EIIP | Structure | Pred. pIC50 |
Autodock Score (kcal/mol) Leishmania Arginase | Autodock Score (kcal/mol) Human Arginase |
Leishmania donovani LV9 axenic Amastigotes Forms IC50 ± SD (μM) |
Leishmania donovani Intramacrophage Amastigotes Forms IC50 ± SD (μM) |
Toxicity on RAW 264.7 Macrophages CC50 ± SD (μM) |
|---|---|---|---|---|---|---|---|---|---|---|
| 17 | 1 | 3.28 | 0.125 |
|
3.85 | −6 | −5.9 | 11.89 ± 1.87 | 6.25 ± 1.89 | 13.86 ± 2.11 |
| 21 | 2 | 3.304 | 0.129 |
|
3.77 | −5.8 | −5.0 | 1.09 ± 0.12 | 2.18 ± 0.01 | 4.87 ± 0.39 |
| 22 | 3 | 3.304 | 0.129 |
|
3.94 | −6.2 | −5.8 | > 100 | > 100 | > 100 |
| 23 | 4 | 3.357 | 0.134 |
|
3.55 | −6.3 | −6.2 | 12.50 ± 0.61 | 11.22 ± 0.62 | 16.34 ± 1.42 |
| 24 | 5 | 3.267 | 0.123 |
|
3.54 | −6.4 | −6.3 | 61.52 ± 5.99 | 55.22 ± 4.77 | >100 |
| 25 | 8 | 3.259 | 0.122 |
|
3.77 | −7.4 | −6.8 | 59.86 ± 6.45 | 51.26 ± 4.35 | >100 |
| 26 | 7 | 3.4 | 0.134 |
|
5.39 | −7.4 | −7.3 | 51.21 ± 4.98 | 47.24 ± 3.12 | >100 |
| 38 | 12 | 3.3 | 0.128 |
|
3.94 | −7.6 | −6.8 | >100 | >100 | >100 |