Research Article

Synthesis, Antibacterial, Antioxidant, and Molecular Modeling Studies of Novel [2,3′-Biquinoline]-4-Carboxylic Acid and Quinoline-3-Carbaldehyde Analogs

Table 4

Molecular docking results of synthesized compounds against S. aureus topoisomerase IV (PDB ID 2INR).

CompoundsAffinity (kcal/mol)H-bondResidual amino acid interactions
Hydrophobic/Pi-cation/Pi-anion/Pi-alkyl interactionsVan-der walls interactions

4−5.9Glu-356--Arg-35, Ser-349, His-353, Asn-352, Asp-335, Ile-355, Ala-359
7−5.8Ser-141Glu-138, Asn-360Phe-142, Thr-139, Val-140
9−5.9Ser-141, Asn-360Glu-138, Thr-139Glu-356, Val-140, Phe-142
10−5.9Ser-141, Asn-360, Thr-139Glu-138Glu-356, Val-140
12−5.7Ser-141, Asn-360, Thr-139Phe-142Val-140
15−4.7Val-140Phe-142, Asn-360Ser-141, Thr-139
17−4.5Glu-138--Ser-141, Phe-142, Val-140, Asn-360, Thr-139
20−4.8Asn-352Arg-35, Glu-356, Ile-355, Ser-349, Asp-335His-353
21−5.4Val-140Glu-138Thr-139, Phe-142
Ciprofloxacin−4.9Glu-138, Ser-141, Asn-360Thr-139, Glu-356, Arg-35Met-154