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