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

Table 3

Molecular docking value of synthetic compounds (4–21) against E. coli DNA gyrase B (PDB ID : 6F86).

Compounds	Affinity (kcal/mol)	H-bond	Residual amino acid interactions
			Hydrophobic/Pi-cation/Pi-anion/Pi-alkyl interactions	Van der walls interactions
4	−6.9	Glu-50, Pro-79, Asn-46	Ile-94, Ile-78		Asp-73, Asp-49, Gly-77
7	−6.8	Pro-79, Asn-46	Ile-78, Ile-94, Glu-50		Asp-73, Asp-49, Gly-77, Thr-165
9	−6.9	Thr-165	Asn-46, Ile-78, Pro-79, Ile-94, Glu-50		Asp-73, Ala-47, Arg-76, Gly-77
10	−7.9	Asp-73, Thr-165, Pro-79, Glu-50	Ala-47, Val-167, Ile-78, Ile-94		Val-43
12	−7.2	Gly-77, Thr-165, Asn-46	Ala-47, Val-43, Val-167, Ile-78		Gly-75
15	−6.8	Asp-73, Thr-165, Gly-77	Asn-46, Ile-78, Ile-94		Val-43, Ala-47, Arg-76, Pro-79, Gly-75, Glu-50
17	−6.1	--	Pro-79, Ile-78, Arg-76, Glu-50		Asp-73, Asn-46, Ala-47, Gly-77, Thr-165
20	−5.4	Asp-73, Val-43	Glu-50, Ile-78, Pro-79		Gly-77, Asn-46, Ala-47, Val-167
21	−5.4	Ala-47, Asp-73	Asn-46, Ile-78		Val-43, Glu-50, Thr-165
Ciprofloxacin	−7.2	Asp-73, Arg-76, Thr-165	Glu-50, Gly-77, Ile-78, Asn-46		Ala-47