Cucurbit[8]uril•guest complexes: blinded dataset for the SAMPL6 challenge
Cucurbit[8]uril•guest complexes: blinded dataset for the SAMPL6 challenge
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DOI：
10.1080/10610278.2018.1516885
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发表时间：
2019-03-04
影响因子：
3.3
通讯作者：
Isaacs, Lyle
中科院分区：
文献类型：
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作者：
Murkli, Steven;McNeill, John N.;Isaacs, Lyle
利用(1)H NMR波谱和等温滴定量热法（ITC）研究了葫芦bb[8] （CB[8]）与14种阳离子客体化合物（2 - 15）之间形成的主客体配合物。虽然这两种成分系统通常形成1:1的宿主：客体复合物，但在一个客体填充大约一半的CB[8]空腔或客体包含多个结合表位的情况下，也可以观察到其他化学计量（例如1:2的宿主：客体和3:1的宿主：客体）。我们利用结合时观察到的化学位移变化来收集有关主-客体复合物几何结构的信息，并在缓慢交换的情况下确认主-客体化学计量。配合物的结合常数范围为5.34 × 10(4) ~ 8.26 × 10(9) M-1。配合物由负H度值（-2.00 ~ -14.4 kcal mol(-1)）驱动。这些实验的数据被用作SAMPL6计算化学挑战的盲法数据集。
We investigated the formation of host guest complexes between cucurbit[8]uril (CB[8]) and 14 cationic guest compounds (2 - 15) by(1)H NMR spectroscopy and isothermal titration calorimetry (ITC). Although these two component systems generally form 1:1 host:guest complexes, other stoichiometries are also observed (e.g. 1:2 host:guest and 3:1 host:guest) in situations where one guest fills roughly half of the cavity of CB[8] or where the guest contains multiple binding epitopes. We used the changes in chemical shift observed upon binding to glean information about the geometry of the host-guest complexes and in cases of slow exchange to confirm the host:guest stoichiometry. The complexes form with binding constants that range from 5.34 x 10(4) to 8.26 x 10(9) M-1. The complexes are driven by negative Delta H degrees values (-2.00 to -14.4 kcal mol(-1)). The data from these experiments were used as a blinded dataset for the SAMPL6 computational chemistry challenge.[GRAPHICS].