Research Article
Novel Benzothiazole Derivatives Synthesis and its Analysis as Diuretic Agents
Table 4
The molecular docking interactions and the binding energy of 3BL1 compounds.
| | Ligand | Docking score (kcal/mol) | Number of hydrogen bonds | Key residues | Distance (Å) |
| | IIIb | −5.63 | 5 | HIS 4.A
TRP10.A
LYS 4.A
HIS 10.A
GLY 8.A | 2.69
3.22
3.35
3.88 |
| | IIIc | −4.81 | 0 | — | — |
| | IIId | −3.95 | 1 | ASN 11.A | 3.53 |
| | IIIe | −5.08 | 3 | HIS 10.A
ASN 11.A
HIS 4.A
TRP 5.A | 3.24
2.87
3.53 |
| | IIIf | −4.56 | 0 | — | — |
| | Acetazolamide | −3.38 | 2 | HIS 10.A
ASN 11.A | 2.80
2.55 |
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