Table 2 Molecular interaction analysis: computed affinities between identified protein targets and candidate compounds.
Target (PDB ID) | Drug (PubChem ID) | Predictive database | Binding energy (kcal/mol) | Action type | Clinical development activities |
|---|---|---|---|---|---|
SHMT1 (1bj4) | Mimosine (440473) | DrugBank | -5.7 | Inhibitor | Antineoplastic alanine-substituted pyridine |
Experimental | |||||
Pemetrexed (135410875) | ChEMBL | -8.2 | Inhibitor | Folate analog | |
Approved, Investigational | |||||
Leucovorin (135403648) | DGIdb | -7.1 | Inhibitor | Folate analog | |
Approved | |||||
Irinotecan (60838) | DGIdb | -8.8 | NA | Topoisomerase inhibitor | |
Approved, Investigational |
