Table 2.
ACE Values (kcal/mol), H-bonds, and Residues Forming H-bonds of Best-Docked Poses of (E)-2-(4-methoxybenzylidene)cyclopentan-1-one (A2K10) and standard drugs with dual-specificity protein phosphatase 13 (DUSP13), γ-aminobutyric acid A (GABAA), and Calcium Release–Activated Calcium Channel (Orai)
| Target | A2K10 | Standard Drugs | ||||||
|---|---|---|---|---|---|---|---|---|
| PDB ID | E-value (kcal/mol) |
H-bonds | Binding Residue | Standard | E-value (kcal/mol) |
H-bonds | Binding Residue | |
| DUSP13 | 2PQ5 | −114.94 | 0 | Nil | Carbamazepine | −232.24 | 2 | Ala80 Gln84 |
| GABAA | 6A96 | −181.40 | 0 | Nil | Diazepam | −231.26 | 0 | Nil |
| Orai | 4HKS | −155.88 | 1 | Tyr243 | Phenytoin | −251.67 | 1 | Thr252 |
| D2 | 6CM4 | −174.51 | 0 | Nil | Levodopa | −208.09 | 1 | Thr205 |
| GABAB | 4MS3 | −142.94 | 3 | Thr199 Gln197 |
Valproic acid | −138.68 | 2 | Asp214, Asp229 |
| H1 | 3RZE | −180.28 | 0 | Nil | Promethazine | −325.18 | 0 | Nil |
| M1 | 5CXV | −181.26 | 1 | Thr366 | Orphenadrine | −235.21 | 0 | Nil |
Abbreviations: Tyr, tyrosine; Asn, aspartic acid; Ser, serine; Thr, threonine; Arg, arginine; Leu, leucine; Val, valine.