A very stable complex of a modified marine cyclopeptide with chloroform
A very stable complex of a modified marine cyclopeptide with chloroform
复制标题
DOI：
10.1038/ncomms3945
复制
发表时间：
2013-12-01
影响因子：
16.6
通讯作者：
Woitschetzki, Sascha
中科院分区：
文献类型：
--
作者：
Haberhauer, Gebhard;Pinter, Aron;Woitschetzki, Sascha
非共价相互作用在分子识别中起着关键作用。这些相互作用可以细分为氢键、阳离子-π相互作用、离子对相互作用和伦敦色散力。后者被认为是弱分子相互作用，并随着相互作用部分的大小而增加。在这里，我们表明，即使是小氯仿分子形成一个非常稳定的复合物与修改海洋环肽。通过高级量子化学计算，计算出色散相互作用的大小;色散能（约-40 kcal mol（-1））大约与客体的四个外部原子与主体形成四个强氢键一样高。氯仿与修饰的海洋环肽的这种强结合允许推测含唑环肽-卤仿相互作用可能在海洋生物如藻类中发挥某些生物学作用。
Noncovalent interactions play a pivotal role in molecular recognition. These interactions can be subdivided into hydrogen bonds, cation-Pi interactions, ion pair interactions and London dispersion forces. The latter are considered to be weak molecular interactions and increase with the size of the interacting moieties. Here we show that even the small chloroform molecule forms a very stable complex with a modified marine cyclopeptide. By means of high-level quantum chemical calculations, the size of the dispersive interactions is calculated; the dispersion energy (approximately - 40 kcal mol(-1)) is approximately as high as if the four outer atoms of the guest form four strong hydrogen bonds with the host. This strong binding of chloroform to a modified marine cyclopeptide allows the speculation that the azole-containing cyclopeptides-haloform interaction may play some biological role in marine organisms such as algae.