Molecular simulation of host¯guest inclusion compounds: an approach to the lactodendrimers case

Molecular dynamics is applied to characterize the isolated structures of the first two generations of lactodendrimers as well as their possible inclusion complexes with four well-known molecular drugs. The results seem to indicate that the first generation can easily include small drugs, whereas a larger guest such as the second generation is necessary to fully and stably engulf bulkier compounds such as testosterone and cortisone.