Please use this identifier to cite or link to this item: http://hdl.handle.net/11455/16714
標題: 抑制細菌青黴素抗體分泌之乙型內醯胺酵素之胺基甲酸類化合物藥物設計之定量結構活性關係
Drug Design Based on Quantitative-Structure Activity Relationship for Inhibition of Antipenicillin Beacteria Secreated beta-lactamase by Carbamates
作者: 林慧儀
Lin, Hui-Yi
關鍵字: Penicillinase;青黴素酶胺基甲酸類化合物;Carbamates;QSAR;定量結構活性關係
出版社: 化學系所
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摘要: 
本論文利用定量結構活性分析(QSAR)分析,細部分析各步驟的速率常數,並分析抑制劑結構中取代基的置換,對兩酵素的影響因素及抑制程度,獲得到芳香族及長鏈胺基甲酸類化合物對青黴素酶及凝血酶的抑制機制訊息,讓我們對這兩種抑制劑的抑制機理更深一層了解;設計出三維非平面性法-在可逆競爭型及可逆非競爭型抑制劑理論計算上,可快速、準確地獲得實驗數據,三維非平面性法所獲得的抑制數據誤差值比傳統方法所的獲得的誤差值又更小、更準確,增加實驗整體分析效率及準確性,並可以從三維立體圖型觀察出抑制劑的曲面下降趨勢,未來在分析抑制劑的類型上,可以直接套入抑制常數數據,直接由三維曲面下降趨勢判別抑制劑類型,達到直接快速、準確、有效率地獲得有用的資訊;利用理論計算軟體模擬抑制劑三氟甲基苯酮與水加成的反應路徑,追蹤反應路徑及產生的過渡狀態,詳細觀測整體反應路徑分子構型的變化,藉由各個不同位置的分子構型能量,可以推論出所需要的資訊,如活化位能、反應路徑、各個分子構型的表面勢能、速率常數......等。

目前市面上的藥劑開發研究,在設計藥物以及預先模擬藥物反應是否發生,在設計開發上都是重要的環節。有效的分析藥劑的性質及可行性,對未來實驗室藥劑的設計合成上應可以帶來幫助,期許未來可以應用在更廣的層面,為人類帶來多有助益的新藥研發訊息。
URI: http://hdl.handle.net/11455/16714
其他識別: U0005-0808200902281100
Appears in Collections:化學系所

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