1 Ocak 2018 Dergi makalesi Açık Erişim

Timur, Selin Seda; Yalcin, Goezde; Cevik, Ozge; Andac, Cenk; Gursoy, R. Neslihan

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        "affiliation": "Hacettepe Univ, Dept Pharmaceut Technol, Fac Pharm, Ankara, Turkey", 
        "name": "Timur, Selin Seda"
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      {
        "name": "Yalcin, Goezde"
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      {
        "name": "Cevik, Ozge"
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      {
        "affiliation": "Mevlana Univ, Sch Med, Dept Med Pharmacol, Konya, Turkey", 
        "name": "Andac, Cenk"
      }, 
      {
        "affiliation": "Hacettepe Univ, Dept Pharmaceut Technol, Fac Pharm, Ankara, Turkey", 
        "name": "Gursoy, R. Neslihan"
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    "description": "Recent studies in tumor homing peptides have shown the specificity of LyP-1 (CGNKRTRGC) to tumor lymphatics. In this present work, we evaluated the possible interactions between cyclic LyP-1 and its receptor, p32, with molecular dynamics and docking studies in order to lead the design of novel LyP-1 derivatives, which could bind to p32 more effectively and perform enhanced antitumor effect. The total binding enthalpy energies have been obtained by MM-PBSA thermodynamic computations and the favorability of p32.LyP-1 complex in water has been shown by explicit water MD computations. The last 30ns of molecular dynamics trajectory have shown the strong interaction of LyP-1 with the inner surface chains of p32, especially with chains B and C. ALA-SCAN mutagenesis studies have indicated the considerable influence of Asn3, Lys4, Arg5, and Arg7 amino acid residues on the specific binding of LyP-1. Within the knowledge of the critical role of p32 receptor in cancer cell metabolism, this study can lead to further developments in anticancer therapy by targeting p32 with LyP-1 derivatives as active targeting moiety. This data can also be applied for the development of new drug delivery systems in which LyP-1 can be used for its targeting and anticancer properties.", 
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      "issue": "5", 
      "pages": "1134-1144", 
      "title": "JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS", 
      "volume": "36"
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    "title": "Molecular dynamics, thermodynamic, and mutational binding studies for tumor-specific LyP-1 in complex with p32"
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