Table 4 Molecular docking results for 4a–f in the LmDHODH and LmTXNPx. Intermolecular docking energy values (∆Ebinding), Kd values, and calculated ligand efficiency (LE) for the LmDHODH and LmTXNPx complexes.
From: Screening of the antileishmanial and antiplasmodial potential of synthetic 2-arylquinoline analogs
Compound | Docking results | Ligand efficiency | ||||
|---|---|---|---|---|---|---|
LmDHODH | LmTXNPx | LmDHODH | LmTXNPx | |||
∆Ebinding (kcal mol−1) | ∆Ebinding (kcal mol−1) | Kd | LE (kcal mol−1) | Kd | LE (kcal mol−1) | |
4a | − 7.7 | − 7.6 | 2.27 \(\times\) 10–6 | 0.35 | 2.69 \(\times\) 10–6 | 0.35 |
4b | − 8.3 | − 7.5 | 8.26 \(\times\) 10–7 | 0.36 | 3.18 \(\times\) 10–6 | 0.33 |
4c | − 7.6 | − 7.1 | 2.69 \(\times\) 10–6 | 0.32 | 6.26 \(\times\) 10–6 | 0.30 |
4d | − 8.3 | − 7.1 | 8.26 \(\times\) 10–7 | 0.33 | 6.26 \(\times\) 10–6 | 0.28 |
4e | − 7.7 | − 7.4 | 2.27 \(\times\) 10–6 | 0.33 | 3.77 \(\times\) 10–6 | 0.32 |
4f | − 7.4 | − 6.8 | 3.77 \(\times\) 10–6 | 0.30 | 1.03 \(\times\) 10–5 | 0.27 |
