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NMR Studies and Molecular Dynamic Simulation of Synthetic Dendritic Antigens
Research Laboratory, IMABIS Foundation-Carlos Haya Hospital, 29009-Malaga, Spain
Department of Organic Chemistry, Faculty of Science, University of Malaga, 29071-Malaga, Spain
* Author to whom correspondence should be addressed.
Received: 19 August 2011; in revised form: 30 August 2011 / Accepted: 9 September 2011 / Published: 13 September 2011
Abstract: A series of synthetic benzylpenicillinoylated dendrimers has been prepared using up to 4th generation PAMAM dendrimers. These nanoconjugates, as nanosized Dendritic Antigens, are useful in the diagnostic evaluation of drug allergy due to specific molecular recognition with the Human Immunological System (IgE). The morphology and dimensions of the conjugates coupled to the orientation of the peripheral benzylpenicillin residues in the dendrimers may play key roles in such molecular recognition processes. Herein, the characterization and conformation of these structures are studied by a detailed analysis of 1D (1H and 13C NMR) and 2D NMR (1H,1H-NOESY) spectra. These dendrimers in explicit solvent were studied by the atomistic forcefield-based molecular dynamics. Structural properties such as shape, radius-of-gyration and distribution of the monomers will be discussed in relation to the experimental observations.
Keywords: dendritic antigens; NMR studies; molecular dynamics
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Montañez, M.I.; Najera, F.; Perez-Inestrosa, E. NMR Studies and Molecular Dynamic Simulation of Synthetic Dendritic Antigens. Polymers 2011, 3, 1533-1553.
Montañez MI, Najera F, Perez-Inestrosa E. NMR Studies and Molecular Dynamic Simulation of Synthetic Dendritic Antigens. Polymers. 2011; 3(3):1533-1553.
Montañez, Maria Isabel; Najera, Francisco; Perez-Inestrosa, Ezequiel. 2011. "NMR Studies and Molecular Dynamic Simulation of Synthetic Dendritic Antigens." Polymers 3, no. 3: 1533-1553.