Computational Characterization of Novel Malononitrile Variants of Laurdan with Improved Photophysical Properties for Sensing in Membranes,The Journal of Physical Chemistry B

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Computational Characterization of Novel Malononitrile Variants of Laurdan with Improved Photophysical Properties for Sensing in Membranes
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2020-10-19 , DOI: 10.1021/acs.jpcb.0c06011
Cecilie Søderlund Kofod ₁ , Salvatore Prioli ₁ , Mick Hornum ₁ , Jacob Kongsted ₁ , Peter Reinholdt ₁

Affiliation

Fluorescent probes are powerful tools for improving our understanding of cellular membranes and other complex biological environments. Using simulations, we gain atomistic and electronic insights into the effectiveness of the probes. In the current work, we have used various computational approaches to comprehensively investigate the properties of the fluorescent probe Laurdan and two Laurdan-like probes: AADAL and ECL. In addition, we propose the development of their corresponding novel malononitrile variants, which are computationally characterized herein. For the candidate probes, electronic structure calculations were used to rationalize their optical properties, including their ability for two-photon activation, and molecular dynamics simulations were used to unravel atomistic details of their functioning within lipid bilayers. While Laurdan, AADAL, and ECL were found to have very similar optical and membrane partitioning profiles, their malononitrile variants were found to show significantly improved optical properties, especially in regard to two-photon cross sections, and they appear to retain the desired membrane characteristics of the parent Laurdan molecule.

中文翻译：

Laurdan新型丙二腈变体的光物理性质改善的计算表征。

荧光探针是增强我们对细胞膜和其他复杂生物环境的了解的强大工具。通过模拟，我们获得了对探针有效性的原子和电子见解。在当前的工作中，我们使用了各种计算方法来全面研究荧光探针Laurdan和两个类Laurdan探针（AADAL和ECL）的特性。此外，我们建议开发其相应的新型丙二腈变体，在本文中以计算为特征。对于候选探针，电子结构计算用于合理化其光学性质，包括其对两个光子的激活能力，并且分子动力学模拟用于揭示脂质双层中其功能的原子细节。在劳丹时

更新日期：2020-10-30

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