【摘要】 通过运用半经验计算方法对α和 β两类抗菌肽的抗菌活性的定量构效关系研究 ,获得了两个相关性较好的线性回归方程。结果显示 ,α多肽的活性和键合能、溶剂可及面积、极化能、氧上最大负电荷相关 ;β多肽的活性和生成热、分子范德华面积、分子体积、极化能线性相关。LogP对两类抗菌肽影响不大。在设计抗菌肽时 ,结构上应采用管状空间结构 ,性质上充分考虑其两性和两亲性 ,可采用正电性的赖氨酸或精氨酸与负电性的谷氨酸和天冬氨酸搭配 ;亲水性的丝氨酸或苏氨酸与疏水性苯丙氨酸、酪氨酸、色氨酸搭配 ,提高抗菌肽的活性更多还原

【Abstract】 Semi empirical method was used to examine the QSAR o f two species of α,β polypeptides and two equations of QSAR were established, which showed t hat the antimicrobial activity of α polypeptides correlated negatively with th e E Binding , Surface Area (Grid), Polarizability and Oxygen maixium elect ricity while that of the β polypeptides correlated with the E f, Surface Are a, Volume and Polarizability. LogP did not show influence on the activity. The results suggest that for designing more powerful polypeptides, hollow and tubul ar structure should be considered. On the other hand, amphoteric and amphiphili c are also two important characters. Positively charged Lys, Arg and negatively charged Glu, Asp could be arranged in pairs to make the molecule more amphoter ic, hydrophilic amino acid Ser, Thr and hydrophobic Phe, Tyr, Trp can make it more amphiphilic.更多还原