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Antimicrobial peptides and their superior fluorinated analogues: structure-activity relationships as revealed by NMR spectroscopy and MD calculations

AuthorsDíaz, Dolores ; Palomino-Schätzlein, M.; Corzana, Francisco; Andreu, C.; Carbajo, Rodrigo J.; Olmo, M. del; Canales, Ángeles ; Pineda-Lucena, Antonio; Asensio, G.; Jiménez-Barbero, Jesús
molecular dynamics
NMR spectroscopy
Issue Date22-Nov-2010
CitationChemBioChem; 11(17) : 2424-32 (2010)
AbstractThe conformations of two synthetic pentapeptides with antimicrobial activity and their 4-fluorophenylalanine (Pff)-containing analogues (ArXArXAr-NH2; Ar=Phe, Pff; X=Lys, Arg) have been studied. NMR experiments carried out both in aqueous fluoroalcohol solutions and SDS micelles permitted their interactions with membrane-like environments to be explored. WaterLOGSY experiments and Mn2+-based paramagnetic probes were also applied to assess their orientations with respect to the SDS micelles. In addition, pulse-field gradient (PFG) diffusion NMR spectroscopy studies were conducted, under different experimental conditions (i.e., concentration, temperature) to characterize the possible changes in the peptides' aggregation states as a putative critical factor for their antimicrobial activity. Finally, molecular dynamics simulations on a variety of conformations showed the intrinsic flexibility of these peptides in both aqueous solutions and membrane-mimetic systems
Description9 pag., 6 fig, 3 tab.
Publisher version (URL)http://dx.doi.org/10.1002/cbic.201000424
Appears in Collections:(CIB) Artículos
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