AI Article Synopsis

  • Topological indices link chemical structures to numerical values that remain unchanged under graph isomorphism, making them vital for predicting molecular properties in structure-property and structure-activity modeling.
  • This report focuses on dendrimers, particularly fractal and Cayley tree dendrimers, utilizing neighborhood M-polynomial to efficiently calculate new topological indices and molecular descriptors.
  • The study evaluates these new descriptors, presents graphical results, and compares them with established degree-based indices to demonstrate their effectiveness in modeling various molecular properties.

Article Abstract

Topological index is a connection between the chemical structure and the real number that remains invariant under graph isomorphism. In structure-property and structure-activity modeling, topological indices are considered as essential molecular descriptors to predict different physicochemical properties of molecule. Dendrimers are considered to be the most significant, commercially accessible basic components in nanotechnology. In this report, some neighborhood degree sum-based molecular descriptors are obtained for the fractal tree and the Cayley tree dendrimers. Neighborhood M-polynomial yields a family of topological indices for a molecular graph in less time compared to the usual computation from their definitions. Some indices are obtained using neighborhood M-polynomial approach. In addition, some multiplicative neighborhood degree sum-based molecular descriptors are evaluated for fractal and Cayley tree dendrimers. The graphical representations of the outcomes are presented. A comparative study of the findings with some well-known degree-based indices is performed. Usefulness of the descriptors in modeling different properties and activities is discussed.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7942711PMC
http://dx.doi.org/10.1140/epjp/s13360-021-01292-4DOI Listing

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