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. 2024 Jun 11;10(12):e32397.
doi: 10.1016/j.heliyon.2024.e32397. eCollection 2024 Jun 30.

A QSPR analysis and curvilinear regression models for various degree-based topological indices: Quinolone antibiotics

B Kirana  1   2 , M C Shanmukha  3   2 , A Usha  4
Affiliations

A QSPR analysis and curvilinear regression models for various degree-based topological indices: Quinolone antibiotics

B Kirana et al. Heliyon. .

Abstract

Topological indices play an essential role in defining a chemical compound numerically and are widely used in QSPR/QSAR analysis. Using this analysis, physicochemical properties of the compounds and the topological indices are studied. Quinolones are synthetic antibiotics employed for treating the diseases caused by bacteria. Across the years, Quinolones have shifted its position from minor drug to a very significant drug to treat the infections caused by bacteria and in the urinary tract. A study is carried out on various Quinolone antibiotic drugs by computing topological indices through QSPR analysis. Curvilinear regression models such as linear, quadratic and cubic regression models are determined for all topological indices. These regression models are depicted graphically by extending for fourth degree and fifth degree models for significant topological indices with its corresponding physical property showing the variation between each model. Various studies have been carried out using linear regression models while this work is extended for curvilinear regression models using a novel concept of finding minimal R M S E . R M S E is a significant measure to find potential predictive index that fits QSAR/QSPR analysis. The goal of R M S E lies in predicting a certain property of a chemical compound based on the molecular structure.

Keywords: Curvilinear regression models; Degree-based topological indices; QSPR analysis; Quinolone antibiotic drugs.

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Conflict of interest statement

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Figures

Figure 1
Figure 1
Molecular structures of various Quinolone antibiotic drugs.
Figure 2
Figure 2
Molecular graph of Nalidixic Acid.
Figure 3
Figure 3
The plots of curvilinear regression equations between (a) MR with Harmonic index, (b) MR with Sum-connectivity index.
See this image and copyright information in PMC

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