title: Polyamidoamine (Yet Not PAMAM) dendrimers as bioinspired materials for drug delivery: structure-activity relationships by molecular simulations.
abstract: 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.
authors.affiliation: Computer-aided Systems Laboratory, Department of Chemical Engineering, University of Trieste, Piazzale Europa 1, I-34127 Trieste, Italy.
authors.forename: Lorenzo
authors.initials: L
authors.lastname: Metullio
authors.forename: Marco
authors.initials: M
authors.lastname: Ferrone
authors.forename: Alessandro
authors.initials: A
authors.lastname: Coslanich
authors.forename: Sabine
authors.initials: S
authors.lastname: Fuchs
authors.forename: Maurizio
authors.initials: M
authors.lastname: Fermeglia
authors.forename: Maria Silvia
authors.initials: MS
authors.lastname: Paneni
authors.forename: Sabrina
authors.initials: S
authors.lastname: Pricl
mesh_terms: D001672:Biocompatible Materials / Q000737:chemistry* / Q000493:pharmacokinetics; D003198:Computer Simulation; D004337:Drug Carriers / Q000737:chemistry* / Q000493:pharmacokinetics; D008422:Materials Testing; D008958:Models, Molecular; D015394:Molecular Structure; D011073:Polyamines / Q000737:chemistry* / Q000493:pharmacokinetics; D012997:Solvents / Q000737:chemistry; D013329:Structure-Activity Relationship; D013499:Surface Properties
chemical_list: D001672:Biocompatible Materials; D004337:Drug Carriers; D011073:Polyamines; D012997:Solvents