Interaction of biotin and oxybiotin with magnesium dication. A DFT treatment

Abstract

The present computational study, considers the perturbational effect of magnesium cation on two biologically important molecules, biotin and oxybiotin within the restrictions of density functional theory at the level of B3LYP/6-31++G(d,p). The results reveal that both of the composite molecules have exothermic heat of formations and favorable Gibbs free energy of formation values at the standard state. They are electronically stable. Various quantum chemical data accompanying the considered perturbation have been collected and discussed including UV-VIS spectra. Both the HOMO and LUMO energies of oxybiotin+Mg+2 composite have been lowered down at unequal extents as compared to the biotin+Mg+2 composite in such a way that interfrontier molecular orbital energy gap value of it is much greater than the respective value of biotin+Mg+.