In the present work, the interaction between drug Granisetron(GRS) and BN(7,7-7) nanotube by density functional theory(DFT) calculations in the solvent water has been investigated. The non-bonded interaction effects o...In the present work, the interaction between drug Granisetron(GRS) and BN(7,7-7) nanotube by density functional theory(DFT) calculations in the solvent water has been investigated. The non-bonded interaction effects of the molecule GRS with BN(7,7-7) nanotube on chemical shift tensors, natural charge and electronic properties such as the energy gap between HOMO and LUMO, global hardness, electronegativity and electronic chemical potential have been also detected. The natural bond orbital(NBO) analysis suggested that charge transfer depended between GRS and nanotube and induces a dipole moment in the complex. Then, the possibility of the use of BN(7,7-7) nanotube for GRS delivery to the diseased cells has been established.展开更多
基金supported by the Islamic Azad University of Genaveh
文摘In the present work, the interaction between drug Granisetron(GRS) and BN(7,7-7) nanotube by density functional theory(DFT) calculations in the solvent water has been investigated. The non-bonded interaction effects of the molecule GRS with BN(7,7-7) nanotube on chemical shift tensors, natural charge and electronic properties such as the energy gap between HOMO and LUMO, global hardness, electronegativity and electronic chemical potential have been also detected. The natural bond orbital(NBO) analysis suggested that charge transfer depended between GRS and nanotube and induces a dipole moment in the complex. Then, the possibility of the use of BN(7,7-7) nanotube for GRS delivery to the diseased cells has been established.
