Theoretical Study of the Inclusion Process of Soman with β-Cyclodextrin: PM6 and Molecular Docking Calculations

Molecular interactions of nerve agent soman with β-cyclodextrin (β-CD) were investigated by the PM6 semi-empirical and molecular docking methods. The obtained results with the PM6 method indicate that the formed complexes are energetically favorable. According to molecular docking results, the bindingenergies were negative, which showed the β-CD is inclined to interact with the soman molecule

Keywords:

Inclusion complex , Soman , β-CD , PM6 , Molecular docking