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

Table 7

Molecular docking study of the isolated compounds (3–6) and etoposide against topoisomerase II α.

Compound/ligand	Binding affinity (kcal/mol)	H-bond	Residual amino acid interactions
			Hydrophobic/electrostatic	Van der Waals
3	−9.9	Asp-831, Glu-839, His-1005, Glu-712, and Ile-715	Arg-672, Glu-712, Glu-839, Phe-1003 Pro-724, and Leu-829	Met-669, Arg-673, Gly-1007, Asn-708, Lys-676, Trp-840, Lys-728, Glu-837, Arg-727, Lys-723, Pro-716, and Ser-717
4	−7.5	Gly-1007 and Met-669	Arg-672, Arg-673, Glu-712, and Phe-1003	Pro-724, Arg-727, Ser-717, Lys-676, and Cys-1008
5	−8.7	Met-669, Glu-839, and Glu-712	Arg-672, Arg-673, Glu-712, Phe-1003, Met-669, and Pro-724	Trp-840, Leu-829, Glu-837, Arg-727, Ser-717, Leu-722, Pro-716, Lys-723, Ile-715, Gly-1007, Asn-708, Lys-676, Val-1006, and Lys-827
6	−9.2	Arg-673, Gly-1007, Arg-727, and Glu-837	Leu-829, Pro-724, and Glu-712	Pro-838, Glu-839, Asp-831, Lys-827, Lys-676, Arg-672, Phe-1003, Lys-723, Pro-716, Leu-722, Ile-715, and Ser-717
Etoposide	−9.4	Lys-827, Glu-839, His-1005, and Met-669 (C-H bond)	Arg-672, Arg-673, Pro-724, Lys-676, and Phe-1003	Glu-682, Leu-829, Gly-1007, Trp-840, Asp-1004, Ser-717, Arg-727, Lys-723, Pro-716, Glu-712, and Ile-715