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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Stereoselectivity Behavior of the AZ28 Antibody Catalyzed Oxy-Cope Rearrangement
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Stereoselectivity Behavior of the AZ28 Antibody Catalyzed Oxy-Cope Rearrangement

机译：AZ28抗体催化的Oxy-Cope重排的立体选择性行为

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摘要

Catalytic antibodies are very interesting not only because of the rate enhancement of the reactions that they catalyze but also because of the selectivities they can achieve that are sometimes not present in natural enzyme processes.We have selected the study of the Stereoselectivity of the matured AZ28 that catalyzes an oxy-Cope rearrangement.For this particular case,the presence of a chiral center in the substrate provokes the existence of two different enantiomers,R and S.Furthermore,it is also possible to locate two different orientations for the hydroxyl group in the central ring of the substrate in the transition state,equatorial and axial,rendering two different conformers.In this paper we present the free energy profiles obtained for different substrate isomers in the cavity created by the matured catalytic antibody.Our simulations have reproduced the Stereoselectivity of the matured AZ28,differentiating between the axial or equatorial orientations and preferentially stabilizing the S forms,at a qualitative level.Finally,the inclusion of the substrate-CA interactions in a flexible molecular model has allowed us to observe the different pattern of interactions that are related to different interaction energies,which seem to be crucial in the Stereoselectivity behavior of the catalytic antibody.
机译：催化抗体非常有趣，这不仅是因为它们催化的反应速率提高，还因为它们可以实现的选择性有时在天然酶过程中是不存在的。我们选择了成熟的AZ28的立体选择性的研究，对于这种特殊情况，底物中手性中心的存在会引起两种不同的对映异构体R和S的存在。此外，还可以为羟基中的羟基定位两个不同的方向。处于过渡状态的底物中心环（赤道和轴向）呈现两个不同的构象异构体。在本文中，我们介绍了由成熟的催化抗体在空腔中获得的不同底物异构体的自由能分布。我们的模拟重现了立体异构体的立体选择性。成熟的AZ28，在轴向或赤道方向上有区别，优先稳定最后，在柔性分子模型中加入底物-CA相互作用使我们能够观察到与不同相互作用能有关的相互作用的不同模式，这似乎是至关重要的。催化抗体的立体选择性行为。

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