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

Table 5

Molecular docking study of the isolated compounds (1–6) and ciprofloxacin against PK (S. aureus).

Compound/ligand	Binding affinity (kcal/mol)	H-bond	Residual amino acid interactions
			Hydrophobic/electrostatic	Van der Waals
1	−7.9	Ala-337	Lys-260 and Tyr-302	Asp-303, Lys-260, Gln-338, Asp-339, and Lys-342
2	−8.0	Asp-303, salt bridge; attractive charge, Asn-29	—	Arg-264, Lys-342, Tyr-302, Lys-260, and Asp-303
3	−8.2	Lys-260 and Asn-299	Asp-303, Lys-260, and Leu-343	Asp-339, Tyr-340, Lys-342, Gln-338, Asp-346, Arg-347, Asp-261, Arg-264, Tyr-302, Asp-303, and Tyr-302
4	−8.3	Thr-366 and Ala-358	Ile-361 and His-365	Thr-353, Asn-369, Ser-362, Thr-366, and Ala-358
5	−8.7	Lys-260, Arg-264, Asn-299, and Tyr-302	Lys-260	Asp-346, Ile-263, Asp-303, Asn-299, Tyr-302, Arg-347, Leu-343, Gln-338, Asp-339, and Lys-342
6	−8.5	Lys-260, Asp-339, Gln-338, Asn-299, and Asp-261	Asp-303, Tyr-302, Lys-342, Leu-343, and Lys-260	Asn-299, Asp-303, Tyr-302, and Arg-264
Ciprofloxacin	−8.9	Ser-362, Thr-366, and Asn-369	His-365 and Ile-361	Ala-358, Asn-369, Thr-348, Ile-361, and Met-467