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		题名	作者	年代	出处	被引量
	1	Structural and Mechanistic Studies of γ-Fe2O3 Nanoparticle as Capecitabine Drug Nanocarrier显示文摘Using density functional theory,noncovalent interactions and four mechanisms of covalent functionalization of capecitabine anticancer drug onto γ-Fe_2O_3 nanoparticles have been investigated.Quantum molecular descriptors of noncovalent configurations were studied.It was specified that binding of capecitabine onto γ-Fe_2O_3 nanoparticles is thermodynamically suitable.Hardness and the gap of energy between LUMO and HOMO of capecitabine are higher than the noncovalent configurations,showing the reactivity of capecitabine increases in the presence of γ-Fe_2O_3 nanoparticles.Capecitabine can bond to γ-Fe_2O_3 nanoparticles through OH(k_1 mechanism),NH(k_2 mechanism),CO(k_3 mechanism) and F(k_4 mechanism) groups.The activation energies,activation enthalpies and activation Gibbs free energies of these reactions were calculated.It was specified that the k_1 and k_2 mechanisms are under thermodynamic control and k_3 and k_4 under kinetic control.These results could be generalized to other similar drugs.	ETEBARI Nasfin MORSALI Ali BEYRAMABADI S.Ali	2018	Chinese Journal of Structural Chemistry2018，37，3：	2

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