Synthesis, antibacterial and antioxidant activities of Thiazole-based Schiff base derivatives: a combined experimental and computational study

Table 6 Molecular docking affinities of the synthesized compounds against E. coli DNA gyrase B (PDB ID: 6F86)

Compounds	Affinity (kcal/mol)	H-bond	Residual amino acid interactions
Compounds	Affinity (kcal/mol)	H-bond	hydrophobic/π-cation/π-anion/π-alkyl interactions	Van-der Walls interactions
7	− 6.2	–	Asn-46, Glu-50, Asp-73, Ile-78, Ala-47, Thr-165, Val-167	Val-43,
8	− 6.0	Asn-46	Asp-73, Glu-50, Ile-94, Ile-78, Ala-47, Thr-165	Val-43, Val-167
9	− 6.9	Glu-50, Ile-94	Arg-76, Asn-46, Ile-78	Gly-77, Gly-75, Thr-165, Val-97, Val-120, Ser-121
10	− 6.6	Asn-46, Glu-50	Asp-73, Thr-165, Ala-47, Ile-78	Val-43, Val-167, Ile-94
11	− 7.5	Val-120, Asn-46, Ser-121	Glu-50, Ile-78	Asp-73, Asp-49, Gly-77, Gly-75, Thr-165, Val-97, Leu-98, Gly-119
Amoxicillin	− 6.1	Asp-73, Arg-76, Gly-77, Thr-165	Glu-50, Ile-78	Gly-77, Gly-75

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