Theoretical Study of the Inclusion Process of Soman with β-Cyclodextrin: PM6 and Molecular Docking Calculations
سال انتشار: 1399
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 511
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شناسه ملی سند علمی:
CHCONFE01_028
تاریخ نمایه سازی: 17 آذر 1399
چکیده مقاله:
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
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نویسندگان
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