Table 2 Different molecular interactions of screened compounds.
Ligands | Structure | Binding energy (Kcal/mol) | Inhibition constant (µM) | Hydrogen bonds | Other interactions |
|---|---|---|---|---|---|
ZINC000524729297 |
| − 8.73 | 0.396 | Glu32, Ser227, Ser246, Arg307 | His28, Ile163, Asp187, Val188, Lys190, Gly191, Ala192, Met225, Gly226, Gly228, Val229, Met242, Leu248 |
ZINC000604405393 |
| − 8.55 | 0.543 | Asp187,Lys190, Gln194, Ser246 | His28, Glu32, Ile163, Gly191, Val188, Ala192, Met225, Gly226, Gly228, Met242, Leu248, Arg307 |
ZINC000072312902 |
| − 8.32 | 0.799 | NA | Ile161, Thr162, Ile163, Pro164, Val188, Gly191, Ala192, Gln194, Gly195, Glu198, Met224, Met225, Ser227, Leu248, Thr265, Arg307, Thr309 |
ZINC000085341281 |
| − 8.3 | 0.816 | Met225, Ser227 | Ile161, Thr162, Ile163, Val188, Gly191, Ala192, Met224, Gly226, Ser246, Leu248, Arg307, Thr309 |
DB08387 |
| − 8.2 | 0.971 | NA | Val188, Lys190, Gly191, Gln194, Gly195, Glu198, Met225, Ser227, Gly228, Met242, Ser246, Pro247, Leu248, Asn263, Thr265, Ser297, Arg307, Thr309 |
Berberine |
| − 6.59 | 14.79 | NA | Ile163, Asp187, Val188, Lys190, Gly191, Gln194, Gly195, Glu198, Met225, Gly226, Ser227, Arg307, Thr309, Leu248, Thr265 |
