2025-05-29 浙江大学(ZJU)
＜関連情報＞
- https://www.zju.edu.cn/english/2025/0529/c19573a3056930/page.psp
- https://www.nature.com/articles/s41586-025-08833-2
アルキル基を持つ分子の超分子ドッキング構造決定 Supramolecular docking structure determination of alkyl-bearing molecules
Yitao Wu,Le Shi,Lei Xu,Jiale Ying,Xiaohe Miao,Bin Hua,Zhijie Chen,Jonathan L. Sessler & Feihe Huang
Nature Published:09 April 2025
DOI:https://doi.org/10.1038/s41586-025-08833-2
Abstract
Numerous natural products and drugs contain flexible alkyl chains. The resulting conformational motion can create challenges in obtaining single crystals and thus determining their molecular structures by single-crystal X-ray diffraction (SCXRD)1,2,3,4,5,6,7,8,9,10,11. Here we demonstrate that by using pillar[5]arene-incorporated metal–organic frameworks (MOFs) and taking advantage of pillar[5]arene−alkyl chain host−guest recognition12,13,14,15, it is possible to reduce this motion and bring order to alkyl-chain-containing molecules as the result of docking within accessible pillar[5]arene units present in an overall MOF. This has allowed the single-crystal structures of 48 alkyl-chain-containing molecules, including 6 natural products, 2 approved drugs and 18 custom-made compounds collected from 16 research groups, to be determined using standard SCXRD instrumentation. The structures of alkyl-chain-containing molecules derived from crude reaction products can also be determined directly by SCXRD analyses without further purification. The simplicity, high efficiency and apparent generality of the present pillar[5]arene-incorporated MOF-based supramolecular docking approach suggest that it could emerge as a new tool for the analyses of natural products and drugs that might not be amenable to traditional SCXRD-based structure determination.
