Table 2.
Molecular docking study results of the top seven hits generated from the virtual combinatorial library.
| Cpd | GlideScore (kcal/mol) |
2D Diagram | Amino Acids |
Binding Group | Molecular Interactions |
|---|---|---|---|---|---|
| 3a | −6.20 |
|
Arg762 Arg781 Ser721 Leu779 Ala718 Leu783 |
NH (SO2NH2) NH (amide) Benzene Benzene Benzene Benzene |
H-bond H-bond π-donor H-bond π-Alkyl π-Alkyl π-Alkyl |
| 4a | −6.47 |
|
Asp776 Asp758 Leu779 Leu765 Ala718 Leu783 |
NH (SO2NH2) NH (SO2NH2) Benzene Benzene Benzene Benzene |
H-bond H-bond C-H-bond π-Alkyl π-Alkyl π-Alkyl |
| 4b | −6.21 |
|
Asp776 Asp758 Leu779 Leu765 Ala718 Leu783 |
NH (SO2NH2) O (SO2NH2) Benzene Benzene Benzene Benzene |
H-bond H-bond π-donor H-bond π-Alkyl π-Alkyl π-Alkyl |
| 4c | −7.16 |
|
Arg762 Asn716 Leu779 Gly778 Ala718 Leu783 Cys717 Leu725 |
NH (SO2NH2) OH O (SO2NH2) O (SO2NH2) Benzene Benzene Benzene Benzene |
H-bond H-bond H-bond C-H-bond π-Alkyl π-Alkyl π-Alkyl π-Alkyl |
| 4d | −6.65 |
|
Ser721 Leu779 Asp776 Gly778 Asp758 Leu783 Arg762 |
NH (SO2NH2) H (morpholine) H (morpholine) N (quinazoline) H (morpholine) Benzene Benzene |
H-bond H-bond H-bond C-H-bond C-H-bond π-Alkyl π-Alkyl |
| 4e | −7.30 |
|
Asp758 Asp776 Gly778 Leu779 Ser775 Ala718 Arg781 |
NH (SO2NH2) NH (SO2NH2) N (quinazoline) NH (amide) H (quinazoline) Benzene Benzene |
H-bond H-bond H-bond H-bond C-H-bond π-Alkyl π-Alkyl |
| 4f | −6.23 |
|
Asp776 Gly778 Phe777 Leu779 Leu765 Leu783 |
NH (SO2NH2) O (SO2NH2) O (SO2NH2) Benzene Benzene Benzene |
H-bond H-bond H-bond π-donor H-bond π-Alkyl π-Alkyl |