Computational analysis of interaction between seaweed-derived bioactive compounds and human aldose reductase as antidiabetic target
Journal Title: JOURNAL OF BIOLOGICAL ENGINEERING RESEARCH AND REVIEW - Year 2018, Vol 5, Issue 1
Abstract
Diabetes still remains a rampaging metabolic disorder without a cure and current attentions are focused on the management of its associated complications particularly in type 2 diabetes. The enzyme aldose reductase is one of the validated therapeutic targets in this regard. Seaweeds (brown algae) are known to have beneficial effect in the control of hyperglycemia and other secondary complications of diabetes. Using in silico tools, the current study analyzed the precise interaction of selected bioactive components obtained from seaweed with aldose reductase. In the results, the compounds conveniently occupied active-site pocket flanked by the three flexible loops on top the (α/β) 8 barrel, however with varied degree of penetration (depth) and binding energy values (-5.2 kcal/mol to -9.9 kcal/mol) compared to fidarestat, the reference ligand (-9.0 kcal/mol). The favorable interaction within the catalytic pocket with less ∆G values suggests that the compounds are unique inhibitors of the protein with competitive mechanism of inhibition. Eckol showed fidarestat-comparable penetration into the cleft establishing hydrogen bonds with the partly polar anion-binding pocket residues Tyr48, His110, Leu300, Ala299, hydrophobic bonds with the aromatic amino acids Trp20 and Trp219 as well as π-stacking interactions with Trp219. Few ligands with poor active-site penetration, for instance Phlorofucofuroeckol A, are associated with poor inhibitory effect. The precise interaction patterns obtained in the current study are crucial towards understanding the mechanism responsible for the antidiabetic activity of marine brown algae while the unique binding pattern obtained may provide insights into the differences in the potency (IC50) of these algae-derived compounds
Authors and Affiliations
Tomisin Happy Ogunwa
Keywords
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