Chemical significance and degeneracy of weighted degree-based topological descriptor second Davan index for octane isomers and computation of certain nanostructures.

B S Swapna, G Chetana, M C Shanmukha, G Manjunath, A Usha

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Article in Scientific reports, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

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Predictive performance and QSPR analysis of SARS-CoV-2 and tuberculosis drugs using distance-based topological descriptors.Scientific reports · 2026
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B S SwapnaDepartment of Mathematics, Davangere University, Davangere, 577007, India.

G ChetanaDepartment of Mathematics, Davangere University, Davangere, 577007, India.

M C ShanmukhaDepartment of Mathematics, PES Institute of Technology and Management, Shivamogga, 577204, India. shanmukhamc@pestrust.edu.in.

G ManjunathDepartment of Mathematics, Shri Gavisiddeshwar Arts, Science and Commerce College, Koppal, 583231, India.

A UshaDepartment of Pure & Applied Mathematics, Alliance University, Bangalore, 562106, India.

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6 · The paper itself

Abstract

This study introduces a novel topological descriptor, the second Davan index (SDI) based on weighted degree of molecular graphs. Its chemical significance is validated through QSPR modelling of octane isomers, where it exhibits superior correlation with physico-chemical properties such as entropy, acentric factor, density and molar volume, outperforming classical indices like the Sombor index, second hyper Zagreb index and redefined third Zagreb index. The second Davan index demonstrates enhanced isomer discrimination capability, as evidenced by its high sensitivity values compared to established descriptors. Further, bounds are established for connected graphs and closed form expressions are computed for standard graph classes and certain nanostructures.

Indexed as

Line graphNanostructuresQSPR analysisSecond Davan indexSubdivision graphTopological indicesWeighted degree

Identifiers

PMID41120581

DOI10.1038/s41598-025-20539-z

PMCPMC12540698

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