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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 –
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BMC Chemistry

ISSN: 2661-801X

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