新型抗菌肽分子的计算机辅助设计

目的　通过计算机辅助设计 ,获得具有高活性的新型抗菌肽分子序列 ,为合成这类抗菌肽和通过基因工程方法生产新型药物提供理论依据。方法　通过互联网和计算机软件比较和分析了大量有关抗菌肽的序列和空间结构 ,根据分析结果 ,设计了可能具有很好抗菌活性的抗菌肽分子 ,并用空间结构分析软件观察其可能的结构 ,进行三维结构的计算和预测 ,与已知的抗菌肽分子进行比较。结果　分析发现抗菌肽一般在肽分子的两头分别形成螺旋 ,螺旋趋势强弱与抗菌肽的活性呈一定的正相关。根据这些资料和分析结果 ,设计了一些抗菌肽序列。其中一个序列为 :GWL RKIGKRIKRIGQYFSDAAL EVL GVA。经一级结构分析和空间构象分析显示 ,这一设计的抗菌肽分子可能具有较强的抗菌活性。结论　随着各种数据库和分子生物学软件的完善和丰富 ,充分利用它们进行新分子的设计成为可能。

Design of a Series of New Antibacterial Peptide Molecules Based on Computer Structure-function Analysis Software

Objective This is a study for the development of more active and stable antibacterial peptides. Methods After analyzing and comparing many sequence and structures of antibacterial peptides by bioinformative program, the present authors have designed some new sequences of antibacterial peptides that are highly active and stable. Results Some antibacterial peptides sequences have two alpha-helical structures; one is positive charge, the other is not only positive but also negative; one of the new-designed antibacterial peptides sequence is GWLRKIGKRIKRIGQYFSDAALEVLGVA. Conclusion With the development of molecular biology software and database, it is possible to design new specific polypeptides.