Umoh Esther Udo,
Dibua Redeemed Ihimoya,
Buraimoh Bose Olaide,
- Researcher Department of Biochemistry, Federal University Akure Nigeria
- Researcher Department of Biochemistry, Federal University Akure Nigeria
- Researcher Department of Biochemistry, Federal University Akure Nigeria
Abstract
Computational mimicry of structure of large complexes created by di and poly interaction of molecule has been termed molecular docking. The purpose of molecular docking is in prediction of the three dimensional structures of interest, this is due that Docking only produces plausible candidate structures. The docking was carried out between the bioactive compounds against 5α-reductase, 3β-hydroxy-steroid dehydrogenase and 17β-hydroxy-steroid dehydrogenase of returned a binding energy, BE (kcal/mol) between -5.9 and -9.0 kcal/mol; -6.0 and -9.4 kcal/mol; and -5.2 kcal/mol and -8.0 kcal/mol respectively tables Apigenin and ellagic acid were the compounds with least binding energy, which translate to high binding affinity to three protein targets. This might be one of the mechanism in which Aframomum melegueta play its anti-cancer role in the disease by binding of the compounds identified in it to the active site of 5α-reductase, 3β-hydroxy-steroid dehydrogenase and 17β-hydroxy-steroid dehydrogenase enzymes. Aframomum melegueta has bioactive chemicals that may inhibit three important enzymes involved in human steroid metabolism: 5α-reductase, 3β-hydroxy-steroid dehydrogenase, and 17β-hydroxy-steroid dehydrogenase. This study looked into the potential of these compounds to inhibit these enzymes. The findings of molecular docking tests showed that the binding energies for the different targets ranged from -5.9 to -9.0 kcal/mol, -6.0 to -9.4 kcal/mol, and -5.2 to -8.0 kcal/mol. Interestingly, the lowest binding energies were found for apigenin and ellagic acid, indicating a high binding affinity to all three protein targets. The involvement of hydrogen bonds and hydrophobic interactions between the bioactive chemicals and amino acid residues at the enzyme binding sites was demonstrated by molecular interaction analysis. These results shed light on the possible mechanism by which chemicals from Aframomum melegueta may impede these enzymes that metabolize steroids to produce anti-cancer effects.
Keywords: Molecular docking, Bioactive component, Aframomum melegueta, Protein ligand interaction
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Volume | |
Received | December 30, 2023 |
Accepted | May 10, 2024 |
Published | August 9, 2024 |