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Monday, 01 December 2014

Prof. Andrea Danani presents his recent works on Molecular Modelling

Prof. Andrea Danani, from the University of Applied Sciences of Southern Switzerland (SUPSI), was invited by the ICN2 Nanostructured Functional Materials Group to explain how Molecular Modeling can act as a virtual microscope to have insight on molecular mechanisms.

Molecular Modeling can act as a virtual microscope to have insight on molecular mechanisms. Prof Andrea Danani, from the Department of Innovative Technologies at the University of Applied Sciences of Southern Switzerland (SUPSI), presented on December 1st several examples of it during a Seminar at ICN2. Dr Fernando Novio, from the ICN2 Nanostructured Functional Materials Group led by CSIC Prof Daniel Ruiz, introduced the speaker. The “Rational Design of Hybrid Interfaces” COST action MP1202 is the forum where the researchers from both institutions started to collaborate.

The first part of the talk was devoted to some examples to show how the modifications of some structural parameters can affect the efficiency of dendrimers in binding siRNA and DNA. Five Critical Nanoscale Design Parameters (CNDP) characterize the behavior of well-defined nanoscale building blocks such as dendrimers: size, shape, surface chemistry, flexibility/rigidity and architecture. The team led by Prof. Danani has performed many different modelling studies to explore how the efficiency of the dendrimers in binding siRNA and DNA changes upon CDNPs modification.

In the second part, the speaker presented some preliminary results about the investigation of the interaction of Cell-Penetrating Peptides (CPPs) and some dendrimers with iron oxide nanoparticles in order to assess their potential as functionalization strategies. Magnetite protonation state strongly influences the interaction with dendrimers and CPPs. In the case of CPPs, it is interesting to notice that, the final adsorbed conformations are characterized by peptides flattened over the NP surface mainly interacting through arginine, a key residue for the peptide’s function.

The Seminar ended with recent work on a protein related with spinocerebellar ataxia (SCA) 3, the most common form of SCA. It is a neurodegenerative rare disease characterized by polyglutamine tract expansion and self-assembly of Ataxin3 (At3) misfolded proteins into highly organized fibrillar aggregates. The At3 N-terminal Josephin Domain (JD) has been suggested as being responsible for mediating the initial phase of the At3 double-step fibrillogenesis. Prof. Danani presented an investigation focusing on the JD protein-protein interaction by means of molecular modelling, and analysis on how interaction with gold and mica substrates alters the spatial conformation of the protein.

More information about Prof. Andrea Danani’s work: http://m3.dti.supsi.ch/