Structural and spectral study of MAG3 molecule

In the present study, the density functional theory (DFT-B3LYP) method with 6-31+G(d,p) basis set was used for optimizing and studying the electronic structural properties of (2-mercaptoacetyl)glycylglycylglycine or MAG3 molecule as an API at 298.15 K temperature and 1 atmosphere pressure. These bond orders data showed that the lone pair electrons of nitrogen atoms have resonance with carbonyl groups. So, these nitrogen atoms cannot easily be used as donating sites to connecting with an electrophile group. an‎d also, Natural Bond Orbital (NBO) population analysis and the molecular electrostatic potential (MEP) surface of the structures were studied by mentioned level of theory. These studies indicate the less local reactivity of nitrogen atoms. To better understand of the MAG3 molecular structure, the spectral properties of molecule were studied.