Saalim Muhammad, Clark Benjamin R, Taylor Peter R
School of Pharmaceutical Science and Technology, Tianjin University, Tianjin, China.
J Comput Chem. 2024 Dec 15;45(32):2959-2968. doi: 10.1002/jcc.27498. Epub 2024 Sep 3.
Fungal azaphilones are a broad class of naturally-occurring pigments with diverse applications. Among the azaphilone pigments, mitorubrins are well recognized for their antiviral, antibacterial, antifungal, antiprotozoal, antidiabetic, and antiaging activities in addition to their well-known yellow-orange color. This makes these pigments interesting candidates for use in foods, as cosmetics, and as medicines. In particular, if it is desired to modify the properties of mitorubrin-based pigments, for example by derivatization, it is essential to have an understanding of the electronic spectra of the parent molecules. We have therefore undertaken a computational study of a series of mitorubrins, comparing our computed results with experimental UV/visible spectra. Both density-functional theory (DFT) and coupled-cluster (CC2) methods have been used, and in general, the results are in very good agreement with observation. In order to provide a simple and useful picture of the spectra we analyze the stronger transitions in terms of natural transition orbitals (NTOs).
真菌氮杂蒽酮是一类广泛存在的天然色素，具有多种应用。在氮杂蒽酮类色素中，米托菌素除了具有众所周知的黄橙色外，还因其抗病毒、抗菌、抗真菌、抗原虫、抗糖尿病和抗衰老活性而广为人知。这使得这些色素成为食品、化妆品和药品应用的有趣候选物。特别是，如果希望改变基于米托菌素的色素的性质，例如通过衍生化，了解母体分子的电子光谱至关重要。因此，我们对一系列米托菌素进行了计算研究，将计算结果与实验紫外/可见光谱进行了比较。我们使用了密度泛函理论（DFT）和耦合簇（CC2）方法，总体而言，结果与观测值非常吻合。为了提供光谱的简单而有用的图像，我们根据自然跃迁轨道（NTO）分析了较强的跃迁。
