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      Do Cyclotides bind Lipid Bilayers: Molecular Dynamics Simulations of Kalata B1 and POPC/POPE membranes

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      248th ACS National Meeting
      Cyclotides, antimicrobial peptides, POPC, POPE, POPG, Katalan B1
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            Abstract

            Cyclotides are cyclic antimicrobial peptides (APs) that offer promising features for the development of efficient pharmaceutical therapies. Their efficacy is still hampered by lack of molecular details of their mechanism/mode of action. We have used unconstrained an all-atom molecular dynamics (MD) simulation to investigate the interactions between a representative cyclotide (kalata B1) and bilayers comprising 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine (POPE), 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol (POPG), and 1-palmitoyl-2-oleoylphosphatidylcholine (POPC) lipids. Kalata B1 is attracted to the surface of both lipid layers through close contact interactions. There is preferential binding on POPE,POPG layer as opposed to POPC mainly due to stronger electrostatic interactions. Kalata B1 in the last 60 ns of the simulation remains in close contact with the lipid headgroups of POPE using 5 amino acid residues (VAL, ASN, THR, GLU, TRP). This initial data suggest that these surface interactions promote peptide distribution similar to the carpet model mechanism of interaction.

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            Conference
            ScienceOpen Posters
            ScienceOpen
            September 29 2014
            Article
            10.14293/P2199-8442.1.SOP-CHEM.P8C0BM.v1
            344eed7c-6fbf-44f8-be9b-da2729411c1b

            This work has been published open access under Creative Commons Attribution License CC BY 4.0 , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. Conditions, terms of use and publishing policy can be found at www.scienceopen.com .

            248th ACS National Meeting
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            Computational chemistry & Modeling
            Cyclotides,antimicrobial peptides,POPC,POPE,POPG,Katalan B1

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