含有RGD序列多肽构效关系的研究

目的：探讨含RGD多肽的构效关系。方法：采用分子力学和量子化学方法对某些含RGD序列多肽的化学结构进行分子模拟和量化计算。结果：优化了各化合物的空间结构，得到了优势构象和优势构象的能量，研究了分子的电荷分布，前线轨道能量等。结论：借助于理论计算可解释含RGD（Arg-Gly-Asp)序列多肽的构效关系，确定了多肽与受体结合时的活性位点，对其活性差异给予较好的分析，可望为合成具有更高活性的含RGD序列多肽提供理论指导。

STUDY ON THE STRUCTURE AND ACTIVITY RELATIONSHIP OF RGD PEPTIDES CONTAINING

OBJECTIVE To study the structure and activity relationship of the peptides containing RGD.METHODS The chemical structure of peptides containing RGD were simulated by the calculation of molecular mechanics and quantum chemistry. RESULTS The molecular 3D structures were optimized. The dominant conformations and the energies of dominant conformations were obtained. The population of charges and the energies of frontier orbital were studied.CONCLUSION By this theoretical calculation, the structure-activity relationship of peptides containing RGD can be elucidated; the activity sides was determined; the activity difference of peptides can be well analyzed; and the peptides containing RGD with higher activity can be constructed theoretically.