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zkk1222

铁杆木虫 (著名写手)

[求助] 只有一段,只有一段,来来来,进来看看,帮帮忙啊~大神!在线等待,相信虫友。

分别比较化合物1、2与MAO-A、MAO-B的对接模式可知,降碳倍半萜单元的引入造成分子的体积和表面积明显增大。在与MAO口袋作用时,两个配体与口袋的作用都是以疏水作用为主,化合物1中的降碳倍半萜单元与额外的疏水腔形成了相互作用,导致配体1与口袋的结合能力增强。另一方面,较大取代基的引入,口袋对化合物1的挤压,使化合物1整体向FAD靠近,因而造成它与FAD的结合更为紧密。因此会在实验上发现化合物1接入降碳倍半萜单元后活性提高了几倍。这一点从下表对接的结合自由能也能看出。

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zkk1222: 金币+20, 翻译EPI+1, ★★★★★最佳答案, 太仗义了!!!膜拜之! 2014-04-12 10:15:27
The comparison of the docking mode between compound 1 or 2 and MAO-A as well as MAO-B showed that with the introduction of carbon reducing sesquiterpene unit,the molecular volume and surface area significantly increased. When they are interacted with MAO pocket, the interaction between the two ligands and pockets are mainly hydrophobic interactions and carbon reducing sesquiterpene unit of compound 1 interacted with the additional sesquiterpene cavity,which lead to the enhancement of combination capacity of compound 1and the pocket. On the other hand, with the introduction of a larger substituent,the pocket will squeeze compound 1 and approch compound 1 as a whole on FAD which caused more closely combination with FAD. That is why activity of compound 1 in experiment  increased several times after the introduction of carbon reducing sesquiterpene unit which can also be seen in the binding free energy of docking of the following table.
自己再看看吧。
3楼2014-04-12 00:03:50
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zkk1222

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我l我来顶一下 来人啊  救命啊
2楼2014-04-11 21:28:20
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