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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.
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