In vitro antibacterial, antioxidant activities, molecular docking, and ADMET analysis of phytochemicals from roots of Hydnora johannis

Applied Biological Chemistry

Table 5 Docking scores of isolated compounds 1–3 against E. coli DNA (PDB ID: 6F86)

Cmpds	Affinity (kcal/mol)	H-bond	Residual interactions
Cmpds	Affinity (kcal/mol)	H-bond	Hydrophobic	Van Dar Waals
1	− 6.2	Val-97	Ile-78, Ile-94, Pro-79	Arg-76, Glu-50, Asn-46, Asp-49, Ale-98, Ser-121
2	− 7.6	Glu-50, Gly-77, Ser-121	Ile-94, Ile-78	Arg-76, Pro-79, Gly-75, Asp-73, Thr-165, Gly-164, Asn-46, Gly-117, Val-118, Leu-98, Val-97, Gly-119, Val-120
3	− 6.5	Asn-46, Gly-77, Arg-76	Leu-52, Ala-53, Pro-79	Sp-49, Ile-78, Ile-94, Ala-47, Gly-75
Amox	− 6.1	Arg-76, Asp-49		Asp-73, Ala-47, Ile-78, Asn-46, Ile-94, Pro-79, Gly-75, Gly-164