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

摘要

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.