Molecular Modeling Studies of Some Uracil and New Deoxyuridine Derivatives

Table 2

Reactivity descriptors for the complex resulting from the interactions between 5-FU and the human body generated 5-F-2′-dUMP (values are in eV).

Calculated parameters	5-FU	5-F-2′-dUMP	5-F-2′-dUMP + 5FU complex
	−1.38	−1.27	−1.53
	−6.79	−6.59	−6.58
	4.085	3.93	4.055
	5.41	5.32	5.05
	0.185	0.188	0.198

eV⁻¹.