Polyamidoamine (yet not PAMAM) Dendrimers as Bioinspired Materials for Drug Delivery: Structure-Activity Relationships by Molecular Simulations

In this paper, we report the results obtained from a comprehensive characterization of newly synthesized dendrimeric molecules in a solvated environment, by computer-aided simulations. The evidences allowed us to formulate some structure-activity relationships (SARs) between the experimentally verified cytotoxicity/ noncytotoxicity of these compounds and some molecular features such as, for instance, radius of gyration, molecular shape, and dimensions. In particular, all noncytotoxic dendrimers were characterized by a more dense and globular shape and by a smoother surface pattern, as quantified by their fractal dimension D.