Thermodynamic and topological investigation of the interaction between methimazole and Mz+ (Na+, Li+, Ca2+ and Mg2+)

► Thermodynamic properties of MMI-Mz+ complexes were computed. ► Topological properties of electron density and charge transfer were calculated. ► Structural parameters of MMI-Mz+ complexes were determined. ► It has been suggested that the stability of MMI-Mz+ complexes increases in the following order: Na+ < Li+ < Ca2+ < Mg2+.