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Shape factors in the binding of soft fluorescent nanoshuttles with target receptors
Molecular Systems Design & Engineering ( IF 3.2 ) Pub Date : 2021-1-11 , DOI: 10.1039/d0me00164c Concetta Cozza 1, 2, 3, 4 , Françisco M. Raymo 5, 6, 7, 8, 9 , Adriana Pietropaolo 1, 2, 3, 4
Molecular Systems Design & Engineering ( IF 3.2 ) Pub Date : 2021-1-11 , DOI: 10.1039/d0me00164c Concetta Cozza 1, 2, 3, 4 , Françisco M. Raymo 5, 6, 7, 8, 9 , Adriana Pietropaolo 1, 2, 3, 4
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Amphiphilic nanoparticles are highly biocompatible frameworks widely used for shuttling hydrophobic molecules across hydrophilic cellular environments. Their use can also span applications focused on achieving a selective binding against a target receptor. However, the molecular factors leading to an optimal binding often remain a critical step to assess. Here we have evaluated through advanced sampling free-energy simulations, combined with electronic circular dichroism spectra predictions, the binding of an amphiphilic polyethylene glycol (PEG)-based nanoparticle incorporating folate monomers with human folate receptor alpha. It turns out from the free-energy predictions that the optimal binding is achieved when the receptor target and the ligand-mimicking nanoparticle have a comparable size and the shortest spacer length of the folate monomer. Furthermore, we calculated the ECD spectrum of the folate monomer binding the target receptor, as well as that of the binding pocket of the receptor. Noteworthy, only when the optimal binding is achieved, the two ECD spectra closely match each other. Shape factors control the binding efficacy of nanoparticles with target receptors.
中文翻译：
形状因子在软荧光纳米梭与靶受体结合中的作用
两亲性纳米粒子是高度生物相容的框架，广泛用于在亲水性细胞环境中穿梭疏水分子。它们的使用也可以跨越专注于实现对靶受体的选择性结合的应用。但是，导致最佳结合的分子因素通常仍然是评估的关键步骤。在这里，我们已经通过先进的采样自由能模拟，结合电子圆二色性光谱预测，结合叶酸单体与人叶酸受体α的两亲性聚乙二醇（PEG）基纳米颗粒的结合进行了评估。从自由能预测中可以看出，当受体靶标和模拟配体的纳米颗粒具有可比的尺寸和最短的叶酸单体间隔基长度时，可以实现最佳结合。此外，我们计算了结合目标受体的叶酸单体的ECD谱图以及该受体的结合腔的ECD谱图。值得注意的是，仅当达到最佳结合时，两个ECD光谱才会彼此紧密匹配。形状因子控制纳米颗粒与靶受体的结合功效。
更新日期：2021-01-19
中文翻译：
形状因子在软荧光纳米梭与靶受体结合中的作用
两亲性纳米粒子是高度生物相容的框架，广泛用于在亲水性细胞环境中穿梭疏水分子。它们的使用也可以跨越专注于实现对靶受体的选择性结合的应用。但是，导致最佳结合的分子因素通常仍然是评估的关键步骤。在这里，我们已经通过先进的采样自由能模拟，结合电子圆二色性光谱预测，结合叶酸单体与人叶酸受体α的两亲性聚乙二醇（PEG）基纳米颗粒的结合进行了评估。从自由能预测中可以看出，当受体靶标和模拟配体的纳米颗粒具有可比的尺寸和最短的叶酸单体间隔基长度时，可以实现最佳结合。此外，我们计算了结合目标受体的叶酸单体的ECD谱图以及该受体的结合腔的ECD谱图。值得注意的是，仅当达到最佳结合时，两个ECD光谱才会彼此紧密匹配。形状因子控制纳米颗粒与靶受体的结合功效。
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