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Exploring the energy landscape of a molecular engineered analog of a tumor-homing peptide

  1. Author:
    Revilla-Lopez, G.
    Torras, J.
    Nussinov, R.
    Aleman, C.
    Zanuy, D.

  2. Author Address

    [Revilla-Lopez, G; Aleman, C; Zanuy, D] Univ Politecn Cataluna, Dept Engn Quim, ETS Engn Ind Barcelona, E-08028 Barcelona, Spain [Torras, J] Univ Politecn Cataluna, EEI, Dept Engn Quim, Igualada 08700, Spain [Nussinov, R] NCI, Ctr Canc Res, Nanobiol Program, Basic Sci Program,SAIC Frederick Inc, Frederick, MD 21702 USA [Nussinov, R] Tel Aviv Univ, Sch Med, Dept Human Genet Sackler, IL-69978 Tel Aviv, Israel [Aleman, C] Univ Politecn Cataluna, Ctr Res Nanoengn, E-08028 Barcelona, Spain;Zanuy, D (reprint author), Univ Politecn Cataluna, Dept Engn Quim, ETS Engn Ind Barcelona, Diagonal 647, E-08028 Barcelona, Spain;joan.torras@upc.edu david.zanuy@upc.edu
    1. Year: 2011
    2. Date: Jun 7
  2. Journal: Physical Chemistry Chemical Physics
    1. 13
    2. 21
    3. Pages: 9986-9994
  4. Type of Article: Article
  5. ISSN: 1463-9076
  1. Abstract:

    Recently a new non-coded amino acid was designed as a replacement for Arg, to protect the tumor-homing pentapeptide CREKA (Cys-Arg-Glu-Lys-Ala) from proteases. This constrained Arg analog, denoted c(5)Arg, was engineered to also promote the stability of the CREKA bioactive conformation. The conformational profile of the CREKA analog obtained by replacing Arg by c(5)Arg has been extensively investigated in this work. Two molecular dynamics simulations-based strategies have been employed: a modified simulated annealing and replica exchange. Results obtained using both techniques show that the conformational features of the new analog fulfill the purpose of its design. The new CREKA analog not only preserves the main structural attributes found for the bioactive conformation of the parent peptide but also shows lower flexibility. Moreover, the conformational profile of the mutated peptide narrows towards the most stable structures previously observed for the parent CREKA peptide.

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External Sources

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  2. DOI: 10.1039/c0cp02572k
  3. PMID: 21258721
  4. View record in Web of Science®
  5. WOS: 000290732000009

Library Notes

  1. Fiscal Year: FY2010-2011
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