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Table 5 Molecular docking value of isolated compounds (1–5) against human peroxidoxin (PDB ID: 1HD2)

From: 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

Compounds

Affinity (kcal/mol)

H-bond

Residual Amino acid Interactions

Hydrophobic/Pi-Cation/Pi-Anion/ Pi-Alkyl interactions

Van-der Walls interactions

1

− 5.2

Thr-147

Leu-149

Thr-44, Pro-45, Gly-46, Thr-50, Ile-119, Phe-120

2

− 5.1

Gly-46

Cys-47, Thr-44, Pro-40, Leu-116, Phe-120, Arg-127, Gly-148, Leu-149

3

− 4.5

Asn-76, Arg-124

Pro-40, Pro-45, Leu-116, Ile-119, Phe-120

Cys-47, Thr-44, Gly-41, Ala-42, Arg-127, Thr-147

4

− 4.8

Thr-147

Pro-45

Thr-44, Ala-42, Leu-116, Ile-119, Phe-120, Arg-124

5

− 4.9

Cys-47, Pro-45, Ile-119, Phe-120

Pro-40, Phe-43, Ala-42, Asn-76, Leu-116, Arg-124, Thr-147

Ascorbic Acid

− 4.9

Cys-47, Thr-44, Gly-46, Thr-147

Pro-40, Pro-45, Phe-120, Arg-127, Leu-149