抗菌防御效率：天然防御素和人工双季铵盐化合物的分子灵活性。
Efficiency of antimicrobial defense: molecular flexibility of natural defensin and artificial bis-quaternary ammonium compound.
机构信息
Faculty of Pharmaceutical Sciences, Suzuka University of Medical Science, 3500-3 Minamitamagaki-cho, Suzuka, Mie 513-8670, Japan.
出版信息
Anticancer Res. 2011 Jul;31(7):2561-4.
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.
背景
人α-防御素（如 HD5 和 HD6）是典型的杀菌肽。我们通过分子动力学（MD）分析研究了 HD5 和 HD6 的分子特征。
材料与方法
使用分子模拟技术分析天然防御素和人工双季铵化合物（如 1,6-聚亚甲基二硫代双（1-辛基吡啶碘化物）：4DTBP-m,8）的分子特征。
结果
HD5 和 HD6 具有不同的静电势能分布，表明其区域依赖性疏水性。4DTBP-m,8 衍生物具有显著的柔韧性，存在许多构象。
结论
HD5 和 HD6 通过受限构象表现出抗菌活性。
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