研究生: |
王文宏 |
---|---|
論文名稱: |
Celebrex衍生物—PDK1抑制劑—的三維定量構效關係研究 |
指導教授: | 孫英傑 |
學位類別: |
碩士 Master |
系所名稱: |
化學系 Department of Chemistry |
論文出版年: | 2006 |
畢業學年度: | 94 |
語文別: | 中文 |
論文頁數: | 50 |
中文關鍵詞: | Celebrex 、PDK1抑制劑 、三維定量構效關係 |
論文種類: | 學術論文 |
相關次數: | 點閱:240 下載:0 |
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本論文中以celebrex為基礎的PDK1抑制劑進行比較分
子場分析法(CoMFA)之三維定量構效關係(3D-QSAR)研究。
使用Gaussian98套裝軟體進行量子化學計算以獲得化合物的
結構。將這些化合物分群進行CoMFA計算得到相關數值q2介
於0和0.8之間。其中有些q2值較低可能主要是由於生物活性
範圍選擇不夠廣所造成。在化合物個數介於11到16之間的幾
組計算中得到的q2值介於0.5和0.8。高q2值的計算結果可提供
這些化合物進行化學修飾的方向以增進其生物活性,並且對
未來以celebrex為基礎的抗癌藥物設計有所幫助。
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