Synthesis and Antibacterial, Antioxidant, and Molecular Docking Analysis of Some Novel Quinoline Derivatives

Table 3

Molecular docking value of compounds 4–17 against E. coli DNA gyrase B.

Compounds	Affinity (kcal/mol)	H-bond	Receptor interactions
4	−6.2	Asp-73	Val-43, Val-71, Ile-78, Ala-47
5	−6.2	Asp-73, Thr-165, Gly-77	Ile-94, Ile-78
6	−6.4	Gly-77, Thr-165	Asp-73, Ile-94, Ile-78, Ala-47
7	−6.3	Asn-46, Thr-165, Gly-77	Asp-73, Val-43, Val-167, Ala-47
8	−6.3	Asn-46	Asp-73, Arg-76, Ala-47, Glu-50, Gly-77, Ile-78, Pro-79, Gly-75, Thr-165
11	−7.3	Arg-76, Asn-46, Gly-77, Thr-165	Asp-73, Ile-78, Ile-94, Pro-79, Glu-50, Gly-75
14	−6.3	–	Ile-78, Val-167, Val-120
15	−6.2	–	Ala-47, Asn-46, Ile-78, Thr-165, Val-167
16	−6.0	Asp-73	Ile-78
17	−6.3	Asp-73, Gly-77	Ala-47, Glu-50, Ile-78, Pro-79, Thr-165
Ciprofloxacin	−6.9	Asp-73, Arg-76, Asn-46	Ala-47, Ile-78, Ile-94, Pro-79, Glu-50, Gly-77