Computational Modeling and Simulations of Protein-Drug and Protein-Protein Complexes: as potential target for therapeutics development

The main objective of my thesis is to illustrate the potential of computational modeling techniques in determining decisive protein-protein interactions and protein-ligand interactions of two relevant macromolecular biological systems associated to human diseases. Computational tools such as homology modeling, molecular docking, molecular dynamics simulations and the developed protocols implemented for the preparation, simulation and analysis of each biological system are presented. The first contribution is the simulation of modeling of protein-peptide-protein complexes related to adaptive immune system and multiple sclerosis disease. Investigation of molecular similarity between self-peptide and two microbial peptides for the complexes with respect to molecular recognition mechanism is presented. The second contribution is the investigation of protein-ligand interactions of biological systems associated to Alzheimer’s disease. Computational results are compared with experiments to evidence the origin and degree of selective inhibition displayed by 2-Phenylbenzofurans ligands against butyrylcholinesterase (BChE) protein. The final contribution is on the application of a priori knowledge gathered on protein-ligand interactions in designing ligands with specific structural modifications that display an improved inhibitory activity against BChE protein. In conclusion, therapeutical perspectives and application of hybrid computational approaches to design and develop of potential drugs are discussed

Bio-plastics and technologies for eco-sustainable packaging

Transmission welding tests on different eco-sustainable materials were performed using Thulium fiber laser radiation with 2 μm wavelength. All the samples were characterized via infra-red spectroscopy and DSC. The morphology of the materials and the relations between the laser process conditions and the quality of the seam were investigated by means of optical microscopy. Mechanical strength of the weld joints were measured via tensile tests, comparing some of them with different sealing methods and/or original tensile properties of the materials. The morphology of the non-woven material especially plays an important role, compared to the continuous films, as well as the chemical nature of the samples. The experiments demonstrate new application areas of mid-IR fiber laser sources for materials processing