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

Table 6

Molecular docking study of the isolated compounds (3–6) and ascorbic acid against human myeloperoxidase.

Compound/ligand	Binding affinity (kcal/mol)	H-bond	Residual amino acid interactions
			Hydrophobic/electrostatic	Van der Waals
3	−7.9	Arg-424, Asp-94, and Glu-102	Arg-239 and Arg-333	Phe-147, Phe-366, Thr-238, His-95, Glu-242, Gln-91, Phe-99, Leu-406, Leu-417, Phe-332, Thr-329, Asp-98, Thr-100, Leu-420, and Phe-407
4	−6.9	Gln-91 and Arg-333	Met-87, Arg-239, Arg-333, Asp-94, His-95, His-336, and Gly-90	Gln-88, Leu-338, Gly-335, Phe-332, Thr-329, Asp-98, and Ile-339
5	−7.7	Glu-102	Arg-333, Asp-94, His-336, Phe-407, and Arg-239	Phe-366, Glu-242, His-95, Gln-91, Ile-339, Phe-332, Thr-329, Asp-98, Leu-417, Phe-99, Thr-100, Leu-420, Asn-421, and Arg-424
6	−7.5	Arg-323	Arg-323, Arg-31, and Val-30	Asp-321, Pro-34, Leu-33, Asn-162, Phe-29, Ala-35, Trp-32, and Lys-505
Ascorbic acid	−8.1	Trp-514, Glu-515, and Arg-507	—	Ile-290, Arg-294, Trp-513, Tyr-293, Met-306, Leu-310, Pro-311, Thr-312, and Tyr-313