Georgieva I, Mihaylov Tz, Trendafilova N
Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, 11 Acad. G. Bonchev Str., Sofia, Bulgaria.
Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, 11 Acad. G. Bonchev Str., Sofia, Bulgaria.
J Inorg Biochem. 2014 Jun;135:100-12. doi: 10.1016/j.jinorgbio.2014.03.003. Epub 2014 Mar 16.
The present paper summarizes theoretical and spectroscopic investigations on a series of active coumarins and their lanthanide and transition metal complexes with application in medicine and pharmacy. Molecular modeling as well as IR, Raman, NMR and electronic spectral simulations at different levels of theory were performed to obtain important molecular descriptors: total energy, formation energy, binding energy, stability, conformations, structural parameters, electron density distribution, molecular electrostatic potential, Fukui functions, atomic charges, and reactive indexes. The computations are performed both in gas phase and in solution with consideration of the solvent effect on the molecular structural and energetic parameters. The investigations have shown that the advanced computational methods are reliable for prediction of the metal-coumarin binding mode, electron density distribution, thermodynamic properties as well as the strength and nature of the metal-coumarin interaction (not experimentally accessible) and correctly interpret the experimental spectroscopic data. Known results from biological tests for cytotoxic, antimicrobial, anti-fungal, spasmolytic and anti-HIV activities on the studied metal complexes are reported and discussed.
本文总结了一系列活性香豆素及其镧系和过渡金属配合物在医学和药学中的理论和光谱研究。进行了分子建模以及不同理论水平下的红外、拉曼、核磁共振和电子光谱模拟，以获得重要的分子描述符：总能量、生成能、结合能、稳定性、构象、结构参数、电子密度分布、分子静电势、福井函数、原子电荷和反应性指数。计算在气相和溶液中进行，同时考虑了溶剂对分子结构和能量参数的影响。研究表明，先进的计算方法对于预测金属-香豆素结合模式、电子密度分布、热力学性质以及金属-香豆素相互作用的强度和性质（实验无法获得）是可靠的，并且能够正确解释实验光谱数据。报告并讨论了所研究金属配合物的细胞毒性、抗菌、抗真菌、解痉和抗HIV活性的生物测试已知结果。
