Theoretical determination of active sites in vanadates with potential insuline-mimetic behavior

Abstract

Diabetes is caused by an either absolute or relative insufficiency of insulin, which avoids the absorption of glucose by cells. Under these circumstances, insulin is unable to active the insulinic receptor in cell causing an increment of glucose concentration in blood. Some vanadium salts have potential to regulate high levels of glucose in blood, however they exhibit side effects on the health because they have low absorption in the intestine. However, up to the best of our knowledge there is not enough information related to chemical reactivity of these vanadium complexes, which allow us to design new drugs with insulin-mimetic behavior. Therefore, in the present work we have analyzed chemical reactivity of four vanadate complexes with insulin-mimetic behavior, through global and local reactivity descriptors derived from the Density Functional Theory. These reactivity parameters were calculated at the B3LYP/6-311G++ (2d,2p) level of theory in the aqueous phase. The global reactivity descriptors studied were Ionization energy, potential energy, hardness, electrophilicity while the local parameter was the Fukui Function. The reactivity descriptors calculated suggest that Bis (malonato) oxovanadium IV exhibit the lower hardness value, which indicates that this molecule is the most reactive of the four vanadate complexes analyzed.