Fatemeh Mahmoudi - Department of Chemistry, Faculty of Science, University of Sistan and Baluchestan, Zahedan, Iran
Mehdi Shahraki - Department of Chemistry, Faculty of Science, University of Sistan and Baluchestan, Zahedan, Iran

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

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