An Analysis of Structural, Electronic and Reactivity Properties of MetforminChloride using XRD and DFT Approach

In this work, crystallization of first-line antidiabetic drug MetforminChloride has been done by slow evaporation method and the structure has been re-determined at 100K and the most thermodynamically stable phase A has been obtained. Experimentally and theoretically obtained structures and their parameters match well. With the goal of understanding the nature and reactivity of the molecule, some reactivity descriptors such as ionization energy, electron affinity, HOMO-LUMO energy gap, chemical potential, molecular softness, hardness and electrophilicity index has been calculated using Density functional theory with the basis set B3LYP/6-311++G(d, p). In order to get insight into the electronic charge distribution in a molecule, Mulliken, AIM and Natural charges have been calculated and electrostatic potential has been visualized to identify the sites of electrophilic and nucleophilic regions where the molecular interactions likely to happen. The dipole moment has been calculated to predict the shape and polarity of the molecule. The NBO analysis has been carried out to obtain information about the hyper conjugative interaction and electron density transfer from the filled lone pair electron to the bonding orbitals. The docking study of Metformin cation with the 1FM9 protein has been carried out to better understand the drug-receptor interaction.