Martínez-Santiago Oscar, Marrero-Ponce Yovani, Barigye Stephen J, Le Thi Thu Huong, Torres F Javier, Zambrano Cesar H, Muñiz Olite Jorge L, Cruz-Monteagudo Maykel, Vivas-Reyes Ricardo, Vázquez Infante Liliana, Artiles Martínez Luis M
Computer-Aided Molecular "Biosilico" Discovery and Bioinformatic Research International Network (CAMD-BIR IN), Cumbayá-Tumbaco, Quito 170184, Ecuador.
Department of Chemical Science, Faculty of Chemistry-Pharmacy, Universidad Central "Martha Abreu" de Las Villas, Santa Clara 54830, Villa Clara, Cuba.
Int J Mol Sci. 2016 May 27;17(6):812. doi: 10.3390/ijms17060812.
This report examines the interpretation of the Graph Derivative Indices (GDIs) from three different perspectives (i.e., in structural, steric and electronic terms). It is found that the individual vertex frequencies may be expressed in terms of the geometrical and electronic reactivity of the atoms and bonds, respectively. On the other hand, it is demonstrated that the GDIs are sensitive to progressive structural modifications in terms of: size, ramifications, electronic richness, conjugation effects and molecular symmetry. Moreover, it is observed that the GDIs quantify the interaction capacity among molecules and codify information on the activation entropy. A structure property relationship study reveals that there exists a direct correspondence between the individual frequencies of atoms and Hückel's Free Valence, as well as between the atomic GDIs and the chemical shift in NMR, which collectively validates the theory that these indices codify steric and electronic information of the atoms in a molecule. Taking in consideration the regularity and coherence found in experiments performed with the GDIs, it is possible to say that GDIs possess plausible interpretation in structural and physicochemical terms.
本报告从三个不同角度（即结构、空间和电子方面）研究了图形导数指数（GDI）的解释。研究发现，各个顶点频率可以分别用原子和键的几何和电子反应性来表示。另一方面，结果表明，GDI对以下方面的逐步结构修饰敏感：大小、分支、电子丰富度、共轭效应和分子对称性。此外，观察到GDI量化了分子间的相互作用能力，并编码了关于活化熵的信息。一项结构-性质关系研究表明，原子的各个频率与休克尔自由价之间存在直接对应关系，原子GDI与核磁共振化学位移之间也存在直接对应关系，这共同验证了这些指数编码分子中原子的空间和电子信息的理论。考虑到使用GDI进行的实验中发现的规律性和连贯性，可以说GDI在结构和物理化学方面具有合理的解释。
