Antibacterial and Antioxidant Efficacies of Secondary Metabolites from the Roots of Cyphostemma adenocaule: A Combined In Vitro and In Silico Study

Table 3

Molecular docking study of the isolated compounds (1–6) and ciprofloxacin against DNA gyrase B (E. coli).

Compound/ligand	Binding affinity (kcal/mol)	H-bond	Residual amino acid interactions
			Hydrophobic/electrostatic/halogen	Van der Waals
1	−6.6	—	Pro-79, Ile-78, Val-71, Ala-47, Val-43, Val-167, and Val-120	Asn-46, Asp-73, Ile-94, Glu-50, Thr-165, and Arg-76
2	−6.9	Gly-77	—	Asn-46, Glu-50, Asp-49, Asp-73, Thr-165, Gly-75, Ile-78, Pro-79, and Ile-94
3	−7.1	Asp-73 and Arg-76	Arg-76, Glu-50, and Ile-78	Ile-94, Ala-53, Arg-136, Pro-79, Gly-77, Gly-75, Thr-165, Ala-47, and Asn-46
4	−7.1	Arg-76, Gly-77, and Asp-73	Glu-50, Thr-165, Gly-77, Ile-78, and Ala-47	Pro-79, Gly-75, Val-71, Val-43, Val-167, and Val-120
5	−7.4	Thr-165, Ile-94, and Asp-49	Glu-50, Ile-78, and Ile-94	Val-120, Val-97, Ser-121, Asn-46, Gly-77, Asp-73, Arg-76, and Ala-53
6	−7.3	Gly-77 and Arg-136	Arg-76, Glu-50, Pro-79, Ile-78, and Ile-94	Ala-47, Asp-73, Gly-164, Thr-165, Asn-46, and Gly-75
Ciprofloxacin	−7.6	Asp-73, Asn-46, and Arg-76	Glu-50, Arg-76, Gly-77 Asn-46, Ile-94, and Ile-78	Pro-79, Thr-165, and Ala-47