No | Name of Receptors and Ligands | Docking Score (Binding Energy) (Kcal/mol) | Glide energy (Kcal/mol) | Hydrogen Bonds | Distance of Hydrogen bonds in Å (with interacting residue) | Interacting residues of Targets |
01 | N-Methyl-D-Aspartate Receptor (PDB ID: 3OEM) and Memantine (PubChem CID: 4054) | −4.075 | −9.918 | 1 | 2.03 (Pro 170) | Pro 195, Pro 170 |
02 | GSK-3β (PDB Id: 1Q5K) and Hymenialdisine (PubChemCID: 135413546 ) | −8.079 | −45.218 | 6 | 2.73 (Lys 85), 2.86 (Val 135), 1.88 & 2.86 (Val 135), 2.40 & 2.49 (Tyr 134) | Ala 83, Tyr 134, Val 135, Leu 188, Cys 199, Asp 200, Val 70, Lys 85 |
03 | GSK-3β (PDB ID: 1Q5K) and Tideglusib (PubChem CID: 11313622) | −6.445 | −36.290 | 2 | 3.68 (Cys 199), 2.93 (Gln 185) | Gln 185, Leu 188, Ala 83, Lys 85, Val 70, Cys 199, Ile 62 |
04 | GSK-3β (PDB ID: 1Q5K) and Kenpaullone (PubChem ID: 3820) | −7.545 | −35.502 | 1 | 2.03 (Val 135) | Leu 188, Cys 199, Val 135, Ala 83, Ile 62 |
05 | β-secretase (PDB ID: 2OHM) and Dihydrospiro[dibenzo[a,d][7] annulene-5,4’-imidazol] (PubChem CID: 24983268) | −4.742 | −36.295 | 3 | 1.70 (Asp 32), 2.79 (Asp 228), 2.50 (Thr 73) | Asp 32. Asp 228, Tyr 71, Thr 72 |
06 | DYRK1A (PDB ID: 2VX3) and Harmine (PubChemCID: 5280953) | −7.570 | −30.172 | 2 | 2.02 & 2.41 (Leu 241) | Met 240, Leu 241, Leu 294, Ile 165, Val 173, Ala 186 |
07 | DYRK1A (PDB ID: 2VX3) and Harmol (PubChemCID: 68094) | −6.583 | −31.214 | 0 | - | Ile 165, Ala 186, Val 306, Leu 241 |
08 | DYRK1A (PDB ID: 2VX3) and 1-Methyl-4-Phenylpyridinium (PubChem CID: 39484) | −5.214 | −16.037 | 3 | 2.59 & 1.55 (Asn 292), 2.75 (with metal ion) | Ala 186, Val 173, Glu 291, Asn 292, Val 306, Leu 294, L620, Leu 241 |