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• W2401496410 startingPage "335" @default.
• W2401496410 abstract "CXCL-8 (Interleukin 8) is a CXC chemokine with a central role in the human immune response. We have undertaken extensive in silico analyses to elucidate the interactions of CXCL-8 with its various binding partners, which are crucial for its biological function. Sequence and structure analyses showed that residues in the thirdq β-sheet and basic residues in the heparin binding site are highly variable, while residues in the second β-sheet are highly conserved. Molecular dynamics simulations in aqueous solution of dimeric CXCL-8 have been performed with starting geometries from both X-ray and NMR structures showed shearing movements between the two antiparallel C-terminal helices. Dynamic conservation analyses of these simulations agreed with experimental data indicating that structural differences between the two structures at quaternary level arise from changes in the secondary structure of the N-terminal loop, the 3(10)-helix, the 30s, 40s, and 50s loops and the third β-sheet, resulting in a different interhelical separation. Nevertheless, the observation of these different states indicates that CXCL-8 has the potential to undergo conformational changes, and it seems likely that this feature is relevant to the mode of binding of glycosaminoglycan (GAG) mimetics such as cyclitols. Simulations of the receptor peptide fragment-CXCL-8 complex identified several specific interactions of the receptor peptide with CXCL-8 that could be exploited in the structure-based design of competitive peptides and nonpeptidic molecules targeting CXCL-8 for combating inflammatory diseases. Simulations of the CXCL-8 dimer complexed with a 24-mer heparin fragment and of the CXCL-8-receptor peptide complex revealed that Arg60, Lys64, and Arg68 in the dimer bind to cyclitols in a horseshoe pattern, defining a region which is spatially distinct from the receptor binding site. There appears to be an optimum number of sulfates and an optimum length of alkyl spacers required for the interaction of cyclitol inhibitors with the dimeric form of CXCL-8. Calculation of the binding affinities of cyclitol inhibitors reflected satisfactorily the ranking of experimentally determined inhibitory potencies. The findings of these molecular modeling studies will help in the search for inhibitors which can modulate various CXCL-8 biological activities and serve as an excellent model system to study CXC-inhibitor interactions." @default.
• W2401496410 created "2016-06-24" @default.
• W2401496410 creator A5063163513 @default.
• W2401496410 creator A5078509098 @default.
• W2401496410 date "2011-02-07" @default.
• W2401496410 modified "2023-10-15" @default.
• W2401496410 title "Molecular Dynamics Simulations of CXCL-8 and Its Interactions with a Receptor Peptide, Heparin Fragments, and Sulfated Linked Cyclitols" @default.
• W2401496410 cites W1483257978 @default.
• W2401496410 cites W1491752347 @default.
• W2401496410 cites W1498072405 @default.
• W2401496410 cites W1546324634 @default.
• W2401496410 cites W1549347261 @default.
• W2401496410 cites W1553611715 @default.
• W2401496410 cites W1559059912 @default.
• W2401496410 cites W1579558830 @default.
• W2401496410 cites W1595430911 @default.
• W2401496410 cites W1596750278 @default.
• W2401496410 cites W1598202087 @default.
• W2401496410 cites W1598918842 @default.
• W2401496410 cites W1605578858 @default.
• W2401496410 cites W1607234954 @default.
• W2401496410 cites W1616405394 @default.
• W2401496410 cites W166537978 @default.
• W2401496410 cites W1666643260 @default.
• W2401496410 cites W1917712557 @default.
• W2401496410 cites W1927646875 @default.
• W2401496410 cites W1963697504 @default.
• W2401496410 cites W1964563082 @default.
• W2401496410 cites W1966257319 @default.
• W2401496410 cites W1968005088 @default.
• W2401496410 cites W1968173020 @default.
• W2401496410 cites W1968177960 @default.
• W2401496410 cites W1968235120 @default.
• W2401496410 cites W1969236082 @default.
• W2401496410 cites W1971572370 @default.
• W2401496410 cites W1974701682 @default.
• W2401496410 cites W1974713580 @default.
• W2401496410 cites W1976161355 @default.
• W2401496410 cites W1976499671 @default.
• W2401496410 cites W1977163915 @default.
• W2401496410 cites W1977467384 @default.
• W2401496410 cites W1982312174 @default.
• W2401496410 cites W1982392581 @default.
• W2401496410 cites W1983405778 @default.
• W2401496410 cites W1984738107 @default.
• W2401496410 cites W1985070997 @default.
• W2401496410 cites W1989999480 @default.
• W2401496410 cites W1991261634 @default.
• W2401496410 cites W1995117548 @default.
• W2401496410 cites W1995659841 @default.
• W2401496410 cites W1995787642 @default.
• W2401496410 cites W2001320546 @default.
• W2401496410 cites W2002963645 @default.
• W2401496410 cites W2004946548 @default.
• W2401496410 cites W2007481273 @default.
• W2401496410 cites W2008708467 @default.
• W2401496410 cites W2010239869 @default.
• W2401496410 cites W2010629482 @default.
• W2401496410 cites W2014587187 @default.
• W2401496410 cites W2017485972 @default.
• W2401496410 cites W2020383882 @default.
• W2401496410 cites W2021268536 @default.
• W2401496410 cites W2021619782 @default.
• W2401496410 cites W2022844983 @default.
• W2401496410 cites W2024510500 @default.
• W2401496410 cites W2025556412 @default.
• W2401496410 cites W2026068349 @default.
• W2401496410 cites W2028304773 @default.
• W2401496410 cites W2029790299 @default.
• W2401496410 cites W2031273789 @default.
• W2401496410 cites W2033670112 @default.
• W2401496410 cites W2033818437 @default.
• W2401496410 cites W2033909466 @default.
• W2401496410 cites W2034049964 @default.
• W2401496410 cites W2034459290 @default.
• W2401496410 cites W2034826455 @default.
• W2401496410 cites W2035117567 @default.
• W2401496410 cites W2035247582 @default.
• W2401496410 cites W2035292911 @default.
• W2401496410 cites W2037460653 @default.
• W2401496410 cites W2037516225 @default.
• W2401496410 cites W2038182929 @default.
• W2401496410 cites W2038613369 @default.
• W2401496410 cites W2039137468 @default.
• W2401496410 cites W2040967556 @default.
• W2401496410 cites W2043469852 @default.
• W2401496410 cites W2046927449 @default.
• W2401496410 cites W2050077444 @default.
• W2401496410 cites W2053033209 @default.
• W2401496410 cites W2053079142 @default.
• W2401496410 cites W2053902929 @default.
• W2401496410 cites W2055061246 @default.
• W2401496410 cites W2056258550 @default.
• W2401496410 cites W2057350048 @default.
• W2401496410 cites W2057877275 @default.
• W2401496410 cites W2058522802 @default.
• W2401496410 cites W2058902088 @default.
• W2401496410 cites W2061394683 @default.

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