Antibacterial and antioxidant activities of extracts and isolated compounds from the roots extract of Cucumis prophetarum and in silico study on DNA gyrase and human peroxiredoxin 5

Table 3 Molecular docking value of isolated compounds (1–5) against DNA gyrase B (PDB ID: 6F86)

Ligands	Binding Affinity (kcal/mol)	H-bond	Residual interactions
Ligands	Binding Affinity (kcal/mol)	H-bond	Hydrophobic/Pi-Cation	Van dar Waals
Compound 1	− 6.4	Glu-50	Pro-79	Asp-73, Asn-46, Ala-47, Arg-76, Gly-77, Ile-78, Gly-81, Ile-94, Arg-136, Thr-165
Compound 2	− 6.7	Gly-77, Thr-165	Glu-50	Asp-73, Ile-78, Ile-94
Compound 3	− 6.9	Gly-77, Asn-46, Thr-165	–	Asp-73, Ala-47, Asp-49, Glu-50, Gly-75, Arg-76, Ile-78, Pro-79, Ile-94, Arg-136
Compound 4	− 5.6	Asp-73	Ile-78	Asn-46, Ala-47, Glu-50, Arg-76, Gly-77, Pro-79, Ile-94, Thr-165
Compound 5	− 6.5	Asp-73	Ile-78, Pro-79, Ile-94	Asn-46, Ala-47, Glu-50, Arg-76, Gly-77, Arg-136, Thr-165,
Ciprofloxacin	− 6.9	Asp-73, Asn-46, Arg-76	Ile-78, Ile-94, Glu-50, Gly-77	Ala-47, Pro-79, Thr-165

ISSN: 2661-801X