Predictive ability of neighborhood degree sum-based topological indices of Polycyclic Aromatic Hydrocarbons

Chamua, Monjit; Buragohain, Jibonjyoti; Bharali, A.; Nazari, Mohammad Essa

doi:10.1016/j.molstruc.2022.133904

Cited by 14 publications

(7 citation statements)

References 16 publications

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“…Recently in 2022, Chamua et al (18) have used a matlab programme to evaluate neighbourhood degree-based TIs. The pseudocode of the program is presented in Figure 2.…”

Section: Methodsmentioning

confidence: 99%

Predictive Ability of Some Neighborhood Degree-Based Topological Indices for Antituberculosis Drugs

Pegu¹,

Bharali²

2023

IJST

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Objectives: To study some newly introduced neighborhood degree-based topological indices (TIs) for chemical structures of antituberculosis drugs as predictors of various physicochemical properties of antituberculosis drugs. Methods: We compute neighborhood TIs of the 15 antituberculosis drugs from their chemical structures. Further we apply Quantitative Structure Property Relationship (QSPR) approach to correlate the physicochemical properties such as boiling point, flash point, enthalpy, molar refractivity, polarizability and molar volume of the drugs with the values of the TIs obtained from the structures. Findings: The TIs are found to have very good correlation with the properties of the drugs. Although all the considered TIs can be used to predict the physicochemical properties of the drugs, but to have better result, we consider three indices based on their correlation with each property of the drugs and established a linear regression equation to obtain the said properties of the drugs. Also, the predicted values are compared with the experimented values and found to have good predictive ability with a very low margin of error with the experimented values. Novelty: We have considered 16 neighborhood degree-based topological indices which are found to have better correlation with the properties of antituberculosis drugs than the degree-based TIs.

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“…Recently in 2022, Chamua et al (18) have used a matlab programme to evaluate neighbourhood degree-based TIs. The pseudocode of the program is presented in Figure 2.…”

Section: Methodsmentioning

confidence: 99%

Predictive Ability of Some Neighborhood Degree-Based Topological Indices for Antituberculosis Drugs

Pegu¹,

Bharali²

2023

IJST

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“…In 2015, Deutsch and Klawzar provided nine closed formulas for the topological indices using the M-polynomial [22]. Following that, a significant amount of calculation on various molecular graphs was carried out in this field [23][24][25][26][27][28][29][30][31].…”

Section: M-polynomial and Nm-polynomialmentioning

confidence: 99%

“…In 2015, Deutsch and Klawzar provided nine closed formulas for the topological indices using the M‐polynomial [22]. Following that, a significant amount of calculation on various molecular graphs was carried out in this field [23–31]. The M‐polynomial [22] is a rich source of topological indices based on degrees that are correlated to the chemical characteristics of the material under study.…”

Section: Introductionmentioning

confidence: 99%

Computation of degree‐based topological indices for the complex structure of ruthenium bipyridine

Abirami,

Raj,

Siddiqui

et al. 2023

Int J of Quantum Chemistry

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In graph theory, a topological index is an important descriptor that helps analyze the physicochemical properties of the structure of chemical compounds through a chemical graph. Degree‐based topological indices have been extensively studied and linked to a variety of chemical properties. This work aims to construct a complex ruthenium‐bipyridine polymer structure involving triphenylamine, which will be useful in the manufacture of organic light‐emitting diodes, solar cells, organic field‐effect transistors, and photorefractive materials, especially as hole transport material. In order to study this novel complex ruthenium bipyridine structure, we employ a reliable mathematical tool called M‐polynomial and NM‐polynomial of the topological index, which displays some physical and chemical properties in numerical form.

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“…The neighborhood sum degree indices are very powerful. In 2022, Chamua et al studied the polycyclic aromatic hydrocarbons using these indices and obtained a valid and significant correlation [24].…”

Section: Introductionmentioning

confidence: 99%

Uses of degree-based topological indices in QSPR analysis of alkaloids with poisonous and healthful nature

Rasheed,

Mahboob,

Hanif

2024

Front. Phys.

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In this article, a quantitative structure-property relationship is performed for the prediction of six physico-chemical properties of 16 alkaloid structures using three different types of degree-based topological indices. Chemical structures are considered as graphs, where elements are taken as vertices and bounds between them are taken as edges. We defined two new degree-based topological indices, namely, the “modified harmonic index” and the “advanced harmonic index,” to analyze and examine the properties of alkaloids. The topological indices and experimental values act as the inputs of linear and quadratic regression models. The correlation values and p-values for all the indices are significant which describe the validity and usefulness of the results. The outcomes determined in this article assist pharmacists and chemists in studying the structures of alkaloids for use in daily life, agriculture, pharmacy, and industries. The study of chemical structures with the help of molecular descriptors and regression models is a theoretical method that saves time and money.

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Predictive ability of neighborhood degree sum-based topological indices of Polycyclic Aromatic Hydrocarbons

Cited by 14 publications

References 16 publications

Predictive Ability of Some Neighborhood Degree-Based Topological Indices for Antituberculosis Drugs

Predictive Ability of Some Neighborhood Degree-Based Topological Indices for Antituberculosis Drugs

Computation of degree‐based topological indices for the complex structure of ruthenium bipyridine

Uses of degree-based topological indices in QSPR analysis of alkaloids with poisonous and healthful nature

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