Table 1.
Molecular binding free energy scores of ciprofloxacin, ofloxacin, lomefloxacin, and norfloxacin compounds with the receptor DNA gyrase enzyme, using HEX 8.0 molecular docking suite
| No. | Drug | Structure | Hex docking score (kJ/mol) | Interacting residues |
|---|---|---|---|---|
| 1 | Ciprofloxacin |
|
−28.88 | LEU 1459, ASN 1370, LEU 1371, ALA 1374, GLU 1456 |
| 2 | Lomefloxacin |
|
−32.92 | GLY 1115, SER 445, ASP 589, ILE 1386, SER 1112, GLY 446, ARG 1272 |
| 3 | Ofloxacin |
|
−38.52 | ASN 1013, VAL 606, VAL 537, ALA 1378, ILE 503, LEU 1448, LEU 418, TYR 538 |
| 4 | Norfloxacin |
|
−34.56 | ASN 1446, ARG 479, PHE 527, ARG 520, ASP 615 |