咖啡酸共轭物的物理化学、抗氧化和细胞毒性特性比较
Comparison of Physicochemical, Antioxidant, and Cytotoxic Properties of Caffeic Acid Conjugates.
作者信息
Świderski Grzegorz, Gołębiewska Ewelina, Kalinowska Monika, Świsłocka Renata, Kowalczyk Natalia, Jabłońska-Trypuć Agata, Lewandowski Włodzimierz
机构信息
Department of Chemistry, Biology and Biotechnology, Institute of Civil Engineering and Energetics, Faculty of Civil Engineering and Environmental Science, Bialystok University of Technology, Wiejska 45E Street, 15-351 Bialystok, Poland.
出版信息
Materials (Basel). 2024 May 27;17(11):2575. doi: 10.3390/ma17112575.
Spectroscopic studies (FT-IR, Raman, H, and C NMR, UV-VIS) of caffeic acid (CFA) and its conjugates, i.e., caftaric acid (CTA), cichoric acid (CA), and cynarin (CY), were carried out. The antioxidant activity of these compounds was determined by a superoxide dismutase (SOD) activity assay and the hydroxyl radical (HO) inhibition assay. The cytotoxicity of these compounds was performed on DLD-1 cell lines. The molecules were theoretically modeled using the B3LYP-6-311++G(d,p) method. Aromaticity indexes (HOMA, I6, BAC, Aj), HOMO and LUMO orbital energies and reactivity descriptors, NBO electron charge distribution, EPS electrostatic potential maps, and theoretical IR and NMR spectra were calculated for the optimized model systems. The structural features of these compounds were discussed in terms of their biological activities.
对咖啡酸（CFA）及其共轭物，即咖啡酰酒石酸（CTA）、菊苣酸（CA）和绿原酸（CY）进行了光谱研究（傅里叶变换红外光谱、拉曼光谱、氢核磁共振光谱、碳核磁共振光谱、紫外可见光谱）。通过超氧化物歧化酶（SOD）活性测定和羟基自由基（HO）抑制测定来确定这些化合物的抗氧化活性。在DLD-1细胞系上进行这些化合物的细胞毒性实验。使用B3LYP-6-311++G(d,p)方法对分子进行理论建模。针对优化后的模型系统计算了芳香性指数（HOMA、I6、BAC、Aj）、最高占据分子轨道（HOMO）和最低未占据分子轨道（LUMO）的轨道能量以及反应活性描述符、自然键轨道（NBO）电子电荷分布、静电势（EPS）图以及理论红外光谱和核磁共振光谱。根据这些化合物的生物活性对其结构特征进行了讨论。
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