caa a22 4500 445322098 CHVBK 20180317142707.0 cr unu---uuuuu 170323e20110401xx s 000 0 eng 10.1007/s10534-010-9390-5 doi (NATIONALLICENCE)springer-10.1007/s10534-010-9390-5 Conformational study of bovine lactoferricin in membrane-micking conditions by molecular dynamics simulation and circular dichroism [Elektronische Daten] [Isabella Daidone, Alessandro Magliano, Alfredo Di Nola, Giuseppina Mignogna, Matilda Clarkson, Anna Lizzi, Arduino Oratore, Fernando Mazza] Lactoferricins are potent antimicrobial peptides released by pepsin cleavage of Lactoferrins. Bovine Lactoferricin (LfcinB) has higher activity than the intact bovine Lactoferrin, and is the most active among the other Lactoferricins of human, murine and caprine origin. In the intact protein the fragment corresponding to LfcinB is in an helical conformation, while in water LfcinB adopts an amphipathic β-hairpin structure. However, whether any of these structural motifs is the antibacterial active conformation, i.e., the one interacting with bacterial membrane components, remains to be seen. Here we present Circular Dichroism (CD) spectra and Molecular Dynamics (MD) simulations indicating that in membrane-mimicking solvents the LfcinB adopts an amphipathic β-hairpin structure similar to that observed in water, but differing in the dynamic behavior of the side-chains of the two tryptophan residues. In the membrane-mimicking solvent these side-chains show a high propensity to point towards the hydrophobic environment, rather than being in the hydrophobic core as seen in water, while the backbone preserves the hairpin conformation as found in water. These results suggest that the tryptophans might act as anchors pulling the stable, solvent-invariant hairpin structure into the membrane. Springer Science+Business Media, LLC., 2010 Antimicrobial peptides nationallicence Molecular dynamics simulation nationallicence Circular dichroism nationallicence Amphipathic nationallicence β-hairpin nationallicence Daidone Isabella Department of Chemistry, Chemical Engineering and Materials, University of L'Aquila, via Vetoio (Coppito 1), 67010, Coppito, AQ, Italy aut Magliano Alessandro Department of Chemistry, University of Rome ‘‘La Sapienza'', P.le Aldo Moro 5, 00185, Rome, Italy aut Di Nola Alfredo Department of Chemistry, University of Rome ‘‘La Sapienza'', P.le Aldo Moro 5, 00185, Rome, Italy aut Mignogna Giuseppina Department of Biochemical Sciences ‘‘A. Rossi Fanelli'', University of Rome ‘‘La Sapienza'', P.le Aldo Moro 5, 00185, Rome, Italy aut Clarkson Matilda Department of Biomedical Sciences and Technologies, University of L'Aquila, via Vetoio (Coppito 1), 67010, Coppito, AQ, Italy aut Lizzi Anna Department of Biomedical Sciences and Technologies, University of L'Aquila, via Vetoio (Coppito 1), 67010, Coppito, AQ, Italy aut Oratore Arduino Department of Biomedical Sciences and Technologies, University of L'Aquila, via Vetoio (Coppito 1), 67010, Coppito, AQ, Italy aut Mazza Fernando Department of Health Sciences, University of L'Aquila, via Vetoio (Coppito 1), 67010, Coppito, AQ, Italy aut BioMetals Springer Netherlands 24/2(2011-04-01), 259-268 0966-0844 24:2<259 2011 24 10534 https://doi.org/10.1007/s10534-010-9390-5 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10534-010-9390-5 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Daidone Isabella Department of Chemistry, Chemical Engineering and Materials, University of L'Aquila, via Vetoio (Coppito 1), 67010, Coppito, AQ, Italy aut NATIONALLICENCE 700 1- Magliano Alessandro Department of Chemistry, University of Rome ‘‘La Sapienza'', P.le Aldo Moro 5, 00185, Rome, Italy aut NATIONALLICENCE 700 1- Di Nola Alfredo Department of Chemistry, University of Rome ‘‘La Sapienza'', P.le Aldo Moro 5, 00185, Rome, Italy aut NATIONALLICENCE 700 1- Mignogna Giuseppina Department of Biochemical Sciences ‘‘A. Rossi Fanelli'', University of Rome ‘‘La Sapienza'', P.le Aldo Moro 5, 00185, Rome, Italy aut NATIONALLICENCE 700 1- Clarkson Matilda Department of Biomedical Sciences and Technologies, University of L'Aquila, via Vetoio (Coppito 1), 67010, Coppito, AQ, Italy aut NATIONALLICENCE 700 1- Lizzi Anna Department of Biomedical Sciences and Technologies, University of L'Aquila, via Vetoio (Coppito 1), 67010, Coppito, AQ, Italy aut NATIONALLICENCE 700 1- Oratore Arduino Department of Biomedical Sciences and Technologies, University of L'Aquila, via Vetoio (Coppito 1), 67010, Coppito, AQ, Italy aut NATIONALLICENCE 700 1- Mazza Fernando Department of Health Sciences, University of L'Aquila, via Vetoio (Coppito 1), 67010, Coppito, AQ, Italy aut NATIONALLICENCE 773 0- BioMetals Springer Netherlands 24/2(2011-04-01), 259-268 0966-0844 24:2<259 2011 24 10534 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer