Estimating the physicochemical properties of antiemetics using degree-based topological descriptors

Hui, Zhi‐hao; Rauf, Abdul; Aslam, Adnan

doi:10.1080/00268976.2023.2189491

Cited by 18 publications

(6 citation statements)

References 29 publications

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“…have computed some expected values of sombor indices of hexagonal chains, phenylene graphs 17 . For more details, see 8 – 11 , 18 – 30 .…”

Section: Random Cyclooctane Chainmentioning

confidence: 99%

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Computation of expected values of some connectivity based topological descriptors of random cyclooctane chains

Yousaf,

Iqbal,

Tariq

et al. 2024

Sci Rep

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Cyclooctane is a cycloalkane consisting of carbon and hydrogen atoms arranged in a closed ring structure. Cyclooctane chains can be found in various organic compounds and are significant in the field of organic chemistry due to their diverse reactivity and properties. The atom-bond connectivity index ($$\mathcal{A}\mathcal{B}\mathcal{C}$$ A B C ), the geometric-arithmetic index ($$\mathcal{G}\mathcal{A}$$ G A ), the arithmetic–geometric index ($$\mathcal{A}\mathcal{G}$$ A G ) and the forgotten index ($$\mathcal{F}$$ F ) are four well-studied molecular descriptors that have found applications in QSPR and QSAR studies. These topological descriptors have shown significant correlations with different physiochemical properties of octane isomers. In this work, the expected values of four degree based topological descriptors for random cyclooctane chains are calculated. An analytical comparison is given between the expected values of $$\mathcal{A}\mathcal{B}\mathcal{C}$$ A B C , $$\mathcal{G}\mathcal{A}$$ G A , $$\mathcal{A}\mathcal{G}$$ A G , and $$\mathcal{F}$$ F indices of random cyclooctane chains.

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“…have computed some expected values of sombor indices of hexagonal chains, phenylene graphs 17 . For more details, see 8 – 11 , 18 – 30 .…”

Section: Random Cyclooctane Chainmentioning

confidence: 99%

“…For more details on the computations of topological indices for different chemical structures, see 8 – 11 .…”

Section: Introductionmentioning

confidence: 99%

Computation of expected values of some connectivity based topological descriptors of random cyclooctane chains

Yousaf,

Iqbal,

Tariq

et al. 2024

Sci Rep

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“…Prior studies, such as those by Hui et al [15] and Jahanbani [16], have demonstrated the significance of using topological descriptors and entropies to predict physical properties. These studies employed the quantitative structure‐property relationship (QSPR) methodology, a widely recognized analytical approach for numerically characterizing molecular features.…”

Section: Introductionmentioning

confidence: 99%

On topological indices and entropies of diamond structure

Ishfaq,

Nadeem,

El‐Bahy

2023

Int J of Quantum Chemistry

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A topological index is a numerical parameter that represents the molecular structure of a compound based on its graph‐theoretical properties. It provides a means to describe the structure‐activity relationship, as well as the physicochemical properties of the compound. Topological indices are used in various scientific fields, including chemistry, biology, and computer science, to study and predict the behavior of molecules. In this study, we concentrate on the calculation of M‐polynomials and entropy for the allotropic form of carbon, diamond. Algebraic operations are applied to these polynomials to obtain degree‐dependent topological invariants.

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“…For results related to chemical applicability of topological indices and their computation for different chemical structures see References [15][16][17].…”

Section: Introductionmentioning

confidence: 99%

Study of drug structures using topological descriptors and multi‐criteria decision making

Zhang,

Sui,

Kanwal

et al. 2023

Int J of Quantum Chemistry

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It has been observed that there is a strong correlation between topological descriptors of chemical structures and their physical properties in a number of tests every year. There are several of these characteristics, including molecular mass, density, melting and boiling points, flash points, and others. Topological indices are numerical numbers associated with the molecular graph and are used in quantitative structure property relationship studies to predict their physical and chemical properties. In this work, we have calculated the reverse degree based topological descriptors of five molecular structures namely, hyaluronic acid–paclitaxel conjugates (), anticancer drug (), polyomino chain of ‐cycle (), triangular benzenoid (), and circumcoronene benzenoid series (). The values of topological indices are used in entropy method to calculate the weights. Then, using multiple criteria decision‐making techniques like COPRAS and PROMETHEE, we rank these molecular structures.

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Estimating the physicochemical properties of antiemetics using degree-based topological descriptors

Cited by 18 publications

References 29 publications

Computation of expected values of some connectivity based topological descriptors of random cyclooctane chains

Computation of expected values of some connectivity based topological descriptors of random cyclooctane chains

On topological indices and entropies of diamond structure

Study of drug structures using topological descriptors and multi‐criteria decision making

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