interaction of 5-fluorouracil anti-cancer drug& b12p12 with adenine: dft, aim, elfand nbo study

The interaction of the 5-fluorouracilanti-cancer drug & b12p12 complex withadenine in presence of static electric fieldwas studied by density functional theory(dft) computational method. thegeometrical, structural properties, quantumand thermodynamic parameters, reduceddensity gradient (rdg), natural bondorbital (nbo) and atom in moleculetopology (aim) parameters are calculatedand all results are analyzed. the gapenergy between homo and lumoorbitals and global hardness andelectronegativity of system reducesignificantly from pure state. theadsorption energy values for all studiedmodels are negative and exothermic. theresults of this studied confirm that theb12p12 nanocage can be useful carrier fordelivery 5-fu anticancer drug to the targetcells.