Combined Experimental and Computational Study of V-Substituted Lindqvist Polyoxotungstate: Screening by Docking for Potential Antidiabetic Activity.

ABSTRACT: In the current work, a novel vanadotungstate compound, (C₆H₉N₂)₄[V₂W₄O₁₉]·2H₂O (1), is isolated by a simple stepwise synthesis method and characterized by a combined experimental and computational study. Molecular docking is conducted for the first time for this kind of substituted Lindqvist polyoxometalates to elucidate for potential antidiabetic activity. Hence, the modeling results revealed a significant docking score of the reported compound to bind to the active sites of α-glucosidase with the lowest binding energy of -5.7 kcal/mol, where the standard drug acarbose (ACB) had -4.6 kcal/mol binding energy. The stability of binding was enhanced by strong H-bonding, van der Waals, and electrosta

SUBMITTER: Maalaoui A 

PROVIDER: S-EPMC10481374 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature