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In Silico Molecular Modelling and Docking of Quercetin - γ - Cyclodextrin Inclusion Complex on SGLT of Vibrio parahaemolyticus

Keywords: Quercetin , G lycosides , S odium linked glucose transporter protein (SGLT) , γ - C yclodextrin , D ocking , Vibrio parahaemolyticus .

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Quercetin glucosides are transported across intestinal epithelium by active transport. Is not significantly transported by sodiumlinked glucose transporter 1 (SGLT1) and shows lesser intestinal absorption than its glucosides. Quercetin complexes withcyclodextrins have been described to increase its solubility. It has long been assumed that cyclodextrins improve its intestinalabsorption by releasing it near intestinal epithelium and making quercetin available for passive diffusion. In silico molecularmodeling and docking studies provide an accurate and cost effective method to understand these interactions. X-ray crystalstructure of sodium dependent glucose transporter isolated from Vibrio parahaemolyticus was used asa model for dockingstudies. The test ligands including quercetin-γ-cyclodextrin, quercetin-3,4'-glucoside, quercetin-3-glucoside, and quercetin weredocked in predicted active site of Vibrio parahaemolyticus sodium linked glucose transporter (vSGLT). Validation of potentialmean force method used for docking was performed by docking glucose, a natural ligand of vSGLT. It was found that quercetinglucosides and quercetin-γ-cyclodextrin docked analogously with predicted active site of vSGLT and their docking scores werecomparable. Quercetin docked at a different location with less docking score. Theresults point towards possible mimicking ofglucose moieties by γ-cyclodextrin in mechanism of active transport of quercetin and its glycosides by SGLT.


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