Correlation Ability of Degree-Based Topological Indices for Physicochemical Properties of Polycyclic Aromatic Hydrocarbons with Applications

Malik, Muhammad Yasir Hayat; Binyamin, Muhammad Ahsan; Hayat, Sakander

doi:10.1080/10406638.2021.1977349

Cited by 41 publications

(22 citation statements)

References 33 publications

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“…A theoretical molecular descriptor alias topological index is a graph invariant that assigns a real number to a molecule based on its chemical graph. This descriptor has remarkable utilization in many areas of chemical sciences, engineering and in the quantitative structure property and activity relationship studies [2,3]. The Wiener index, Randić index and Zagreb indices are reported to be the oldest topological indices among the several types of topological indices that have been introduced in the literature.…”

Section: Introductionmentioning

confidence: 99%

Curvilinear models of Physicochemical Propertiesof Benzenoid Hydrocarbons with Some ClosedNeighborhood Degree-Based MolecularDescriptors

Chamua,

Buragohain,

Boruah

et al. 2023

Preprint

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Topological indices are best known for their exceptional applications, especially in the QSPR and QSAR studies. The importance of topological indices may be attributed to their ability to decode relevant information about chemical molecules. The main aim of this communication is to study the predictive ability of three hitherto topological indices of Benzenoid Hydrocarbons defined in terms of the notion of the closed neighborhood degree of a vertex. We also compare via regression models the indices with the existing 5 reduced reverse degree-based and 16 degree-based topological indices studied by Ravi et al. in 2023. In this work, we also attempt to scrutinize the indices having a less predictive potential of physicochemical properties of chemical molecules using various statistical tools. AMS Classification (2010): 05C10, 94C15, 92E10.

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Section: Introductionmentioning

confidence: 99%

Curvilinear models of Physicochemical Propertiesof Benzenoid Hydrocarbons with Some ClosedNeighborhood Degree-Based MolecularDescriptors

Chamua,

Buragohain,

Boruah

et al. 2023

Preprint

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“…Their networks and the underlying molecular topology strongly influence the chemical and biological characteristics of polycyclic aromatic structures. For predicting attributes of polycyclic rosette layers and related graphs from molecular structures, quantitative structure–activity relationship (QSAR) and quantitative structure–property relationship (QSPR) approaches have been developed. − Because of their widespread use in the petroleum, chemical, and pharmaceutical sectors, they are of great interest in the chemical field. As a result, their toxicity, carcinogenicity, and cutaneous penetrations have all gotten a lot of press. − Using QSAR and QSPR approaches, many of these compounds’ observable features and toxicity potentials may be predicted from their structures. − Furthermore, dermal penetration is closely related to the shape and hydrophobicity of molecules.…”

Section: Introductionmentioning

confidence: 99%

“…For predicting attributes of polycyclic rosette layers and related graphs from molecular structures, quantitative structure–activity relationship (QSAR) and quantitative structure–property relationship (QSPR) approaches have been developed. − Because of their widespread use in the petroleum, chemical, and pharmaceutical sectors, they are of great interest in the chemical field. As a result, their toxicity, carcinogenicity, and cutaneous penetrations have all gotten a lot of press. − Using QSAR and QSPR approaches, many of these compounds’ observable features and toxicity potentials may be predicted from their structures. − Furthermore, dermal penetration is closely related to the shape and hydrophobicity of molecules. Specific aspects of polycyclic aromatic compounds appear more strongly correlated with their topological connectivity. − For the pioneering works, some topological descriptors have been developed for chemical molecular graphs like Wiener and Randić on both vertex-distance-based and degree-based topological indices.…”

Section: Introductionmentioning

confidence: 99%

A Study on Efficient Technique for Generating Vertex-based Topological Characterization of Boric Acid 2D Structure

Jeyaraj,

Santiago

2023

ACS Omega

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The computational technique called the cut method is used to predict the natural behaviors among the chemical network's physicochemical characteristics, known as topological indices. Distance-based indices are used to describe the physical density of chemical networks. In this paper, we have done analytical computation results for the vertex-distance-based and vertex-degree-based indices for boric acid hydrogen-bonded 2D lattice sheet. Boric acid is an inorganic compound with low toxicity when applied to the skin or eaten. A graphical representation is used to explain a thorough comparison of the computed topological indices of hydrogen-bonded 2D lattice sheets of boric acid.

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“…But instead of performing a regression analysis with the available Tis using the different physicochemical characteristics for the work, we focused on a unified method for locating TIs using polynomials. The works are categorized as degree-based [7,8], distance-based [9][10][11], spectrum-based [9,12,13], or status-based [12,14] TI's.…”

Section: Introductionmentioning

confidence: 99%

Results on Certain Polymers using M-polynomial and NM-polynomial of Topological indices

Suresh

2022

Preprint

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A topological index(TI) is a numerical value matching to a graph. It is frequently employed in chemometrics, biomedicines and bioinformatics to forecast various physiochemical attributes and biological activities of a substances. One of the polynomials named as neighborhood M-polynomial (NM-polynomial) which is used to derive numerous degree-based TI’s. Polysaccharide, poly-γ-glutamic acid and poly-l-lysine, which is a well-known biopolymer, It has extraordinary qualities that attracts a great deal of attention in the fields of medicine, the food industry, wastewater treatment, etc. In this we calculate the degree based and neighborhood degree based indices for above-stated biopolymers in consolidate by using. The NM-polynomial and M-polynomial is being utilized to consolidate the degree based and neighborhood degree based indices are calculated for the study.

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Correlation Ability of Degree-Based Topological Indices for Physicochemical Properties of Polycyclic Aromatic Hydrocarbons with Applications

Cited by 41 publications

References 33 publications

Curvilinear models of Physicochemical Propertiesof Benzenoid Hydrocarbons with Some ClosedNeighborhood Degree-Based MolecularDescriptors

Curvilinear models of Physicochemical Propertiesof Benzenoid Hydrocarbons with Some ClosedNeighborhood Degree-Based MolecularDescriptors

A Study on Efficient Technique for Generating Vertex-based Topological Characterization of Boric Acid 2D Structure

Results on Certain Polymers using M-polynomial and NM-polynomial of Topological indices

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