On Rational Curve Fitting between Topological Indices and Entropy Measures for Graphite Carbon Nitride

Chu, Zheng-Qing; Siddiqui, Muhammad Kamran; Manzoor, Shazia; Kirmani, Syed Ajaz K.; Hanif, Muhammad; Muhammad, Mehwish Hussain

doi:10.1080/10406638.2022.2048034

Cited by 13 publications

(4 citation statements)

References 38 publications

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“…This study employs Quantitative Structure Property relationship (QSPR) regression models to assess the effectiveness of these indices. Similarly, their work [81,82] contributes to our understanding of regression models in the context of drug molecules designed for the latest treatments in combating COVID-19. The research specifically investigates the application of linear and cubic regression models to analyze generalized reverse degree-based topological indices for these crucial drugs.…”

Section: Assessing Various Physio-chemical Properties Using Spectrum-...mentioning

confidence: 98%

Exploring spectrum-based descriptors in pharmacological traits through quantitative structure property (QSPR) analysis

Raza,

Munir

2024

Front. Phys.

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The study centered on Quantitative Structure Property Relationship (QSPR) analysis with a focus on various graph energies, investigating drugs like Mefloquinone, Sertraline, Niclosamide, Tizoxanide, PHA-690509, Ribavirin, Emricasan, and Sofosbuvir. Employing computational modeling techniques, the research aimed to uncover the correlations between the chemical structures of these medications and their unique properties. The results illuminated the quantitative relationships between structural characteristics and pharmacological traits, advancing our predictive capabilities. This research significantly contributes to medication discovery and design by providing essential insights into the structure-property connections of these medicinal compounds. Notably, certain spectrum-based descriptors, such as positive inertia energy, adjacency energy, arithmetic-geometric energy, first zegrab energy, and the harmonic index, exhibited strong correlation coefficients above 0.999. In contrast, well-known descriptors like the Extended adjacency, Laplacian and signless Laplacian spectral radii, and the first and second Zagreb Estrada indices showed weaker performance. The article emphasizes the application of graph energies and a linear regression model to predict pharmacological features effectively, enhancing the drug discovery process and aiding in targeted drug design by elucidating the relationship between molecular structure and pharmacological characteristics.

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Section: Assessing Various Physio-chemical Properties Using Spectrum-...mentioning

confidence: 98%

Exploring spectrum-based descriptors in pharmacological traits through quantitative structure property (QSPR) analysis

Raza,

Munir

2024

Front. Phys.

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“…Te article [7] delves into the quantitative structure-property relationship (QSPR) analysis of novel drugs employed in blood cancer treatment, utilizing degree-based topological indices and regression models. Investigating rational curve ftting between topological indices and entropy measures for graphite carbon nitride is the focus of [8]. Te computation of degree-based topological indices for porphyrazine and tetrakis porphyrazine is conducted in [9].…”

Section: Introductionmentioning

confidence: 99%

Mathematical Concepts and Empirical Study of Neighborhood Irregular Topological Indices of Nanostructures TUC4C8 $[p, q]$ and GTUC $[p, q]$

Zaman,

Ullah,

Naseer

et al. 2024

Journal of Mathematics

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A topological index is a structural descriptor of any molecule/nanostructure that characterizes its topology. In the QSAR and QSPR research, topological indices are employed to predict the physical characteristics associated with bioactivities and chemical reactivity within specific networks. 2D nanostructured materials have many exhibit numerous chemical, mechanical, and physical features. These nanomaterials are exceptionally thin, displaying high chemical functionality and anisotropy. For applications necessitating robust surface interactions on a small scale, 2D materials stand out as the optimal choice due to their expansive surface area and status as the thinnest among all discovered materials. This paper characterized the neighborhood irregular topological invariants of nanostructures TUC4C8[p, q] and GTUC[p, q] and derived closed form expressions for them. A comparative analysis is then performed on the basis of these computed indices.

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“…Mathematical chemistry is a field of theoretical chemistry that uses mathematical approaches to discuss molecular structure without necessarily referring to quantum mechanics [ 1 ]. Chemical Graph Theory is a branch of mathematical chemistry where a chemical phenomenon is theoretically described using graph theory [ 2 , 3 ].…”

Section: Introductionmentioning

confidence: 99%

Computing the Entropy Measures for the Line Graphs of Some Chemical Networks

Hanif

Mahmood

Manzoor

et al. 2022

Computational Intelligence and Neuroscience

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Chemical Graph entropy plays a significant role to measure the complexity of chemical structures. It has explicit chemical uses in chemistry, biology, and information sciences. A molecular structure of a compound consists of many atoms. Especially, the hydrocarbons is a chemical compound that consists of carbon and hydrogen atoms. In this article, we discussed the concept of subdivision of chemical graphs and their corresponding line chemical graphs. More preciously, we discuss the properties of chemical graph entropies and then constructed the chemical structures namely triangular benzenoid, hexagonal parallelogram, and zigzag edge coronoid fused with starphene. Also, we estimated the degree-based entropies with the help of line graphs of the subdivision of above mentioned chemical graphs.

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On Rational Curve Fitting between Topological Indices and Entropy Measures for Graphite Carbon Nitride

Cited by 13 publications

References 38 publications

Exploring spectrum-based descriptors in pharmacological traits through quantitative structure property (QSPR) analysis

Exploring spectrum-based descriptors in pharmacological traits through quantitative structure property (QSPR) analysis

Mathematical Concepts and Empirical Study of Neighborhood Irregular Topological Indices of Nanostructures TUC4C8 $[p, q]$ and GTUC $[p, q]$

Computing the Entropy Measures for the Line Graphs of Some Chemical Networks

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On Rational Curve Fitting between Topological Indices and Entropy Measures for Graphite Carbon Nitride

Cited by 13 publications

References 38 publications

Exploring spectrum-based descriptors in pharmacological traits through quantitative structure property (QSPR) analysis

Exploring spectrum-based descriptors in pharmacological traits through quantitative structure property (QSPR) analysis

Mathematical Concepts and Empirical Study of Neighborhood Irregular Topological Indices of Nanostructures TUC4C8p,q and GTUC p,q

Computing the Entropy Measures for the Line Graphs of Some Chemical Networks

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Product

Resources

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Mathematical Concepts and Empirical Study of Neighborhood Irregular Topological Indices of Nanostructures TUC4C8 $[p, q]$ and GTUC $[p, q]$