Table 3 Docking results of Human and pathogen Sirtinol1 proteins with 10 drug candidates
From: In-silico screening of Schistosoma mansoni Sirtuin1 inhibitors for prioritization of drug candidates
Ligand | Binding affinity with host Sirt1 (kcal/mol) | Binding affinity with pathogen sirt1 (kcal/mol) | Pathogen Sirt1 | Host Sirt1 | ||
|---|---|---|---|---|---|---|
Ligand efficiency | IC(nM) | Ligand efficiency | IC(nM) | |||
Sirtinol | −10.77 | −10.36 | −0.35 | 25.57 | −0.36 | 12.78 |
Sirtinol1 | −9.25 | −11.01 | −0.36 | 8.5 | −0.3 | 165.4 |
Sirtinol2 | −5.44 | −11 | −0.35 | 8.95 | −0.18 | 0.10333 |
Sirtinol3 | −5.53 | −9.2 | −0.29 | 180 | −0.17 | 0.08797 |
Sirtinol4 | −10.51 | −10.33 | −0.33 | 26.95 | −0.34 | 19.9 |
Salermide | −9.94 | −11.25 | −0.36 | 5.62 | −9.94 | 52.09 |
Salermide1 | −7.53 | −8.34 | −0.4 | 769.44 | −7.53 | 0.00304 |
Salermide2 | −8.43 | −5.31 | −0.2 | 127.58 | −8.43 | 666.91 |
Salermide3 | −8.21 | −6.35 | −0.19 | 22.22 | −8.21 | 960.99 |
Salermide4 | −8.57 | −9.48 | −0.36 | 112.13 | −8.57 | 519.85 |