Table 2. Potential repurposing drugs retrieved from drug databases and selected by virtual screening (VS) workflows and references, as well as number of corresponding consensus poses observed in the docking final inspection.
| Drug | Database | VS workflow | Reference/query | Consensus poses | Ligand/pocket coverage† |
|---|---|---|---|---|---|
| Metyrapone | DrugBank | LBVS | 4MDS | 10 | 96.77/23.56 – P1 |
| DrugBank | LBVS | 5R83 | 9 | 100.00/38.22 – P2 | |
| FDA | LBVS | 6W63 | 5 | 58.07/21.35 – P2 64.52/62.77 – P6 |
|
| Rufinamide | DrugBank | LBVS | 5R83 | 8 | 100.00/35.25 – P2 |
| FDA | LBVS | 5R83 | 7 | 100.00/35.83 – P2 | |
| FDA | LBVS | 6W63 | 3 | 88.00/36.60 – P2 20.00/12.85 – P6 |
|
| Zonisamide | DrugBank | LBVS | 6W63 | 10 | 100.00/36.50 – P2 27.27/7.45 -– P6 |
| FDA | LBVS | 6W63 | 10 | 95.46/35.55 – P2 27.27/7.64 – P6 |
|
| Lacosamide | FDA | LBVS | 6W63 | 9 | 47.22/25.75 – P2 63.89/74.53 – P6 |
| Apatinibe | FDA | LBVS | 4MDS | 8 | 83.02/33.75 – P1 |
| Pramiracetam | DrugBank | LBVS | 6W63 | 8 | 65.96/37.98 – P2 42.55/71.72 – P6 |
| Felodipine | FDA | LBVS | 4MDS | 7 | 100.00/35.50 – P1 |
†
Ligand/pocket coverage values predicted using DoGSiteScorer [62,63] (more details in Supplementary Table 2 & Supplementary Figures 1–3).