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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