Application | Comment | Organism |
---|---|---|
analysis | identification of potential inhibitors of beta-secretase using in silico multi-filter techniques, substructure screening, computer-aided ligand docking, binding free energy calculations, and partial interaction energy analyses. Method retrieves all known inhibitors from the compound database investigated | Homo sapiens |
Inhibitors | Comment | Organism | Structure |
---|---|---|---|
1,1'-piperazine-1,4-diylbis[3-(3,6-dichloro-9H-carbazol-9-yl)propan-2-ol] | inhibitor identified by in silico mulit-filter approaches. Calculated binding free energy of R,S-isomer -48 kcal/mol | Homo sapiens | |
1,1'-piperazine-1,4-diylbis[3-(9H-carbazol-9-yl)propan-2-ol] | inhibitor identified by in silico mulit-filter approaches. Calculated binding free energy of S,R-isomer -48.2 kcal/mol | Homo sapiens |
Organism | UniProt | Comment | Textmining |
---|---|---|---|
Homo sapiens | - |
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