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