Table III.
Binding pose analysis of top five identified compounds, including calculation of the ligand-binding pocket and the hydrogen bond formation using Discovery Studio.
| Name | IBS no. | ΔG (kcal/mol) | Ligand binding pocket | H-bonds |
|---|---|---|---|---|
| Lead1 | 64118 | −6.27 | ALA59, GLY12, PRO34, GLY13, VAL29, PHE28, LEU120, LYS117, ASN116, LYS147, GLY15, ALA18, SER145, ALA146, SER17, ASP57, LYS16 and THR58 | ALA146:HN-Lead1:O23 (2.14 Å) ASN116:HD21-Lead1:O23 (1.97 Å) |
| Lead2 | 46780 | −7.72 | PRO34, TYR32, GLU31, ASP30, PHE28, ALA18, ASN116, LEU120, LYS117, GLY15, ASN85, VAL14, SER17, LYS16 and GLY13 | TYR32:HN-Lead2:O12 (2.02 Å) ASN85:HD21-Lead2:O25 (1.88 Å) |
| Lead3 | 05678 | −8.58 | GLY60, THR58, SER17, GLY15, TYR32, PHE28, VAL29, ASP30, GLU31, ALA18, LYS117, GLY13, LYS16, PRO34, GLY12 and ALA59 | GLY60:HN-Lead3:O21 (2.11 Å) |
| Lead4 | 49515 | −5.47 | TYR32, GLU31, PRO34, GLY12, ASN86, ASN85, GLY13, LYS117, LYS116, SER17 and ASP33 | ASN85:HD21-Lead4:O20 (2.07 Å) |
| Lead5 | 49817 | −6.08 | ASP119, LEU120, LYS117, ASN116, GLY15, ALA18, TYR32, PRO34, SER17, GLY13, VAL29, PHE28, GLU31, LYS147, PHE28 and ASP30 | Lead5:O32-SER17:OG (2.58 Å) SER17:HN-Lead5:O32 (1.68 Å) |
The atoms involved in hydrogen bond formation are mentioned with their position in subscript. Amino acids shown in bold represent those involved in the formation of hydrogen bond with the compounds. IBS, Interbioscreen; OG, Oxygen group; HD, Hydrogen donor.