Enantiomeric characterization and structure elucidation of LH601A using vibrational circular dichroism spectroscopy.
Enantiomeric characterization and structure elucidation of LH601A using vibrational circular dichroism spectroscopy.
复制标题
使用振动圆二色光谱法对 LH601A 进行对映体表征和结构解析。
DOI：
10.1016/j.saa.2017.11.033
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发表时间：
2018
期刊：
影响因子：
--
通讯作者：
He,Yanan
中科院分区：
文献类型：
--
作者：
Shen,Jian;Magesh,Sadagopan;Chen,Lin;Hu,Longqin;He,Yanan
LH601A 是一种新型非反应性手性分子，抑制 Keap1-Nrf2 蛋白-蛋白相互作用。本研究中使用振动圆二色性（VCD）光谱独立测定了绝对构型（AC）。由于红外光谱中的波段重叠和展宽，设计了一种直接 VCD 光谱比较方法，无需传统的红外波段对准。作为一个公正的 AC 查询，所有可能的手性都会根据 VCD 相似性 Sv 的统计分析进行评估。三中心立体异构体LH601A的AC明确指定为(S,R,S)。还进行了比较研究，以研究使用二甲亚砜的极化连续体模型计算的构象异构体的结构和能量差异。
LH601A is a novel non-reactive chiral molecule inhibiting Keap1-Nrf2 protein-protein interaction. The absolute configuration (AC) was independently determined in this study using vibrational circular dichroism (VCD) spectroscopy. Because of band overlapping and broadening in the IR spectrum, a direct VCD spectrum comparison method is devised without the conventional IR band alignment. Being an unbiased AC inquiry, all possible chiralities are evaluated based on the statistical analysis of VCD similarity, Sv. The AC of three-center stereoisomer LH601A is unambiguously assigned to (S,R,S). A comparative study was also carried out to investigate the structural and energy differences of calculated conformers using the polarized continuum model of dimethyl sulfoxide.