請用此 Handle URI 來引用此文件: http://hdl.handle.net/11455/16897
標題: 泊 n-對甲苯磺酸正烷醇類、n-雙-對甲苯磺酸正烷類及1-氨基甲酸氧,n-對-甲苯磺酸正烷類入乙醯膽鹼酯酵素及丁醯膽鹼酯酵素之活性位置
Docking n-p-toluenesulfonyl alkanols, n-di-p- toluenesulfonyl alkanes and 1-carbamyloxy, n-p- toluenesulfonyl alkanes into active sites of acetylcholinesterase and butyrylcholinesterase
作者: 洪瑋廷
Hung, Wei-Ting
關鍵字: docking
出版社: 化學系所
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摘要: n-對甲苯磺酸正烷醇類、n-雙-對甲苯磺酸正烷類及1-氨基甲酸氧,n-對-甲苯磺酸正烷類對乙醯膽鹼酯酵素及丁醯膽鹼酯酵素皆可產生抑制作用,在此利用 autodock 軟體將抑制劑和乙醯膽鹼酯酵素及丁醯膽鹼酯酵素進行 docking,篩選適合的構型,再利用 chimera 軟體觀察抑制劑和乙醯膽鹼酯酵素及丁醯膽鹼酯酵素活性位置間的作用及抑制劑在酵素中 docking 的狀況,由此去判斷抑制劑的抑制能力,碳鏈越長抑制能力越好。1-氨基甲酸氧,n-對-甲苯磺酸正烷類主要作用為 carbamate 部分,而 carbamate又有 cis 和 trans之分,將 cis 和trans 分別和酵素做docking,最後的結果判斷是cis的結構抑制效果比 trans 好。因為 n-對甲苯磺酸正烷醇類、n-雙-對甲苯磺酸正烷類和酵素作用的部分都是 sulfonate,所以實驗最後將這兩類 docking 後作比較,由圖去判斷 n-對甲苯磺酸正烷醇類抑制效果比 n-雙-對甲苯磺酸正烷類好。
N-p-toluenesulfonyl alkanols, n-di-p-toluenesulfonyl alkanes and 1-carbamyloxy, n-p-toluenesulfonyl alkanes can inhibit acetylcholinesterase and butyrylcholinesterase. We docking inhibitor into acetylcholinesterase and butyrylcholinesterase by autodock, and select some appropriate conformation to observe inhibitor effect with active site and situation of docking inhibitor into acetylcholinesterase and butyrylcholinesterase, which determine inhibitive ability. Inhibitive ability is strong with increase of C chain. 1-carbamyloxy, n-p- toluenesulfonyl alkanes mainly effect is carbamate, but carbamate has cis and trans. Then make cis and trans docking with enzyme separately, and cis conformation inhibitive ability better than trans confotmation. Because n-p-toluenesulfonyl alkanols and n-di-p-toluenesulfonyl alkanes mainly effect is sulfonate, so make they docking with enzyme and compare. N-p-toluenesulfonyl alkanols inhibitive ability better than n-di-p-toluenesulfonyl alkanes by experiment photos.
URI: http://hdl.handle.net/11455/16897
其他識別: U0005-2208201112220600
文章連結: http://www.airitilibrary.com/Publication/alDetailedMesh1?DocID=U0005-2208201112220600
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