Adsorption of Baclofen drug on Silicon Carbide nanotube as a new drug delivery system: A theoretical study
Publish place: 20th Iranian Conference on the Chemistry of Physics
Publish Year: 1396
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:
ISPTC20_115
تاریخ نمایه سازی: 2 تیر 1397
Abstract:
In the paper interaction of Baclofen drug molecule with armchair silicon carbide nanotubes (6,6) hasbeen theoretically investigated using density functional theory (DFT). The generalized gradient approximation(GGA) with the Perdew, Burke, and Ernzerhof (PBE) functional was employed to describe the exchange andcorrelation terms. It has been found that the molecule is chemically adsorbed on top of C site of nanotube withadsorption energy -178.32 (kj/mol) and a c-o binding distance is 2.066Å. The adsorption result indicated thatcharge transfers from the SiCNT toward Baclofen drug (.099e). These results were extremely relevant inorder toidentify the potential applications of SiC nanotube as drug delivery systems.
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Authors
Davood Farmanzadeh
Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, ۴۷۴۱۶-۹۵۴۴۷, Iran
Haniye Badeli
Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, ۴۷۴۱۶-۹۵۴۴۷, Iran
Leila Tabari
Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, ۴۷۴۱۶-۹۵۴۴۷, Iran