Theoretical design of dendrimeric fractal patterns for the encapsulation of a family of drugs: salicylanilides

Four dendrimeric fragments (FPs) were designed to encapsulate, mainly by H-bonding, a family of drugs known as salicylanilides (acaricides). All geometries were optimized at DFT/LAV3P∗ level of theory. Amide and alcohol groups were the most efficient to interact with salicylanilides (e.g., FP2-chlosantel complex).