Table 1.
The chemical structures of the top TbPTR1 docking compounds and Autodock Vina molecular docking results. Protein Data Bank is abbreviated to PDB.
| Compound Information | Docking Binding Energy (kcal/mol) | |||||
|---|---|---|---|---|---|---|
| Code Name | Chemical Structure | Database ID | T. brucei PDB: 2X9N | T. cruzi Homology model | L. major PDB: 1E92 | H. sapiens PDB: 3O4R |
| RUBi001 |
|
ZINC00057846 | −10.1 | −9.6 | −9.2 | - |
| RUBi002 |
|
ZINC08992677 | −10.2 | −10.1 | −9.8 | - |
| RUBi003 |
|
SANC00368 | −9.1 | −8.6 | −8.1 | - |
| RUBi004 |
|
ZINC00809143 | −10.3 | −10.1 | −9.1 | - |
| RUBi005 |
|
ZINC02690799 | −9.0 | −8.8 | −8.6 | - |
| RUBi006 |
|
SANC00470 | −10.2 | −9.5 | −8.6 | −7.7 1 |
| RUBi007 |
|
ZINC00630525 | −9.6 | −8.8 | −9.1 | - |
| RUBi008 |
|
ZINC06556964 | −8.5 | −8.9 | −8.6 | - |
| RUBi009 |
|
ZINC02177983 | −8.9 | −8.3 | −8.2 | - |
| RUBi010 |
|
ZINC00359797 | −6.9 | −7.6 | −7.8 | - |
| RUBi011 |
|
ZINC00677623 | −9.7 | −9.8 | −9.7 | - |
| RUBi012 |
|
ZINC01003765 | −9.1 | −8.1 | −7.9 | - |
| RUBi013 |
|
ZINC02184332 | −8.7 | −9.4 | −7.9 | - |
| RUBi014 |
|
ZINC0058117/SANC00320 | −9.7 | −9.1 | −9.7 | - |
| RUBi015 |
|
ZINC04671320 | −9.1 | −9.1 | −8.3 | - |
| RUBi016 |
|
ZINC00612219 | −8.9 | −8.9 | −7.7 | - |
| RUBi017 |
|
ZINC04523829 | −8.8 | −9.1 | −8.4 | - |
| RUBi018 |
|
ZINC04313814 | −8.4 | −8.4 | −8.8 | - |
1 RUBi006 was the only compound that bound to the human ortholog.