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Published on: December 24, 2017
Efficiency of antimicrobial defense: molecular flexibility of natural defensin and artificial bis-quaternary ammonium
Kazuto Ohkura1, Yasuo Shinohara, Hitoshi Hori
1Faculty of Pharmaceutical Sciences, Suzuka University of Medical Science, 3500-3 Minamitamagaki-cho, Suzuka, Mie 513-8670, Japan. kohkura@sag.bekkoame.ne.jp
Background:
Human α-defensins (such as HD5 and HD6) are typical bactericidal peptides. We examined the molecular features of HD5 and HD6 by molecular dynamics (MD) analysis.
Materials And Methods:
Molecular features of natural defensins and artificial bis-quaternary ammonium compounds (e.g. 1,6-polymethylenedithio)bis(1-octylpyridinium iodide: 4DTBP-m,8) were analyzed using molecular simulation techniques.
Results:
HD5 and HD6 had different electrostatic potential profiles, which indicated the region-dependent hydrophobicity. 4DTBP-m,8 derivatives were significantly flexible, and many conformers existed.
Conclusion:
HD5 and HD6 indicated antimicrobial activity by restricted conformation.
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