- 學位論文
將3D-QSAR技術應用在以配體為基準的farnesly轉移脢抑制劑的分子模擬研究
A ligand-based molecular modeling study on some farnesyltransferase inhibitors by several 3D-QSAR techniques
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摘要
以一系列總共37個farnesly轉移脢抑制劑為基礎，經由CoMFA，COMSIA，Catalyst程式建立了數個三維空間定量結構活性關係。farnesly轉移脢被認為在與Ras有關的癌症生成中扮演重要角色。由一個farnesly轉移脢的晶體結構當作模板來建立其餘的抑制劑三維結構。這群結構分別被分為訓練組，21個，以及測試組16個來進行CoMFA，CoMSIA以及Catalyst的分析。Catalyst部份則由最佳的CoMSIA結果來選擇使用的結構特性。這些結果皆被套回farnesly轉移脢的活性區，也討論了從CoMSIA來選擇Catalyst要使用的結構特性之可行性。經由此篇CoMFA，CoMSIA以及Catalyst的結果相信可以增加找到更有潛力的抗癌抑制劑的可能性。
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延伸閱讀
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- Wang, C. L. (2013). 以三維定量構效關係、藥效基團、虛擬篩選、分子嵌合和分子動態模擬來開發新型的第二型5α還原酶抑制劑 [master's thesis, National Taipei University of Technology]. Airiti Library. https://doi.org/10.6841/NTUT.2013.00264
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