QSPR analysis of some novel neighbourhood degree-based topological descriptors

Sourav Mondal,Nilanjan De,Anita Pal,Arindam Dey

doi:10.1007/s40747-020-00262-0

Abstract

Topological index is a numerical value associated with a chemical constitution for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. In this work, some new indices based on neighborhood degree sum of nodes are proposed. To make the computation of the novel indices convenient, an algorithm is designed. Quantitative structure property relationship (QSPR) study is a good statistical method for investigating drug activity or binding mode for different receptors. QSPR analysis of the newly introduced indices is studied here which reveals their predicting power. A comparative study of the novel indices with some well-known and mostly used indices in structure-property modelling and isomer discrimination is performed. Some mathematical properties of these indices are also discussed here.

Highlights

The graph theory is a significant part of applied mathematics for modeling real life problems
We have proposed some novel topological indices based on neighborhood degree sum of end vertices of edges
Their predictive ability have tested using octane isomers and alkanes from n-butanes to nonanes. These indices have demonstrated as useful molecular descriptors in Quantitative structure property relationship (QSPR) study

Summary

Introduction

The graph theory is a significant part of applied mathematics for modeling real life problems. For more study about degree based topological indices, readers are referred to the articles [5,10,24,25,27,32]. The present authors introduced some new indices [30,31] based on neighborhood degree sum of nodes. The goal of this article is to check the chemical applicability of the above newly designed indices and discuss about some bounds of them in terms of other topological descriptors to visualize the indices mathematically. We would like to test their degeneracy It follows a comparative study of these indices with other topological indices. This part ends with a discussion about the applications of the present work.

2: Output

ND3 index:

ND6 index:

Conclusion