Structure-property modeling for thermodynamic properties of benzenoid hydrocarbons by temperature-based topological indices

Hayat, Sakander; Khan, Asad; Ali, Khadija; Liu, Jia-Bao

doi:10.1016/j.asej.2023.102586

Cited by 18 publications

(4 citation statements)

References 42 publications

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“…Additionally, recent advancements in QSPR models for chemical/physical characteristics in biomolecular networks as well as nano-structures have been discussed in [44][45][46][47][48]. For the predictive potential of graphical indices for thermodynamic properties of benzenoid hydrocarbons, we refer the reader to [49][50][51][52]. For the structure-property modeling of different chemical properties of a specific set of test molecules, the reader is referred to [53][54][55].…”

Section: Application Of γ In Qspr Modelsmentioning

confidence: 99%

Characterizations of Minimal Dominating Sets in γ-Endowed and Symmetric γ-Endowed Graphs with Applications to Structure-Property Modeling

Hayat,

Sundareswaran,

Shanmugapriya

et al. 2024

Symmetry

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Claude Berge (1987) introduced the concept of k-extendable graphs, wherein any independent set of size k is inherently a constituent of a maximum independent set within a graph H=(V,E). Graphs possessing the property of being 1-extendable are termedas Berge graphs. This introduction gave rise to the notion of well-covered graphs and well-dominated graphs. A graph is categorized as well-covered if each of its maximal independent sets is, in fact, a maximum independent set. Similarly, a graph attains the classification of well-dominated if every minimal dominating set (DS) within it is a minimum dominating set. In alignment with the concept of k-extendable graphs, the framework of (k,γ)-endowed graphs and symmetric (k,γ)-endowed graphs are established. In these graphs, each DS of size k encompasses a minimum DS of the graph. In this article, a study of γ-endowed dominating sets is initiated. Various results providing a deep insight into γ-endowed dominating sets in graphs such as those characterizing the ones possessing a unique minimum DS are proven. We also introduce and study the symmetric γ-endowed graphs and minimality of dominating sets in them. In addition, we give a solution to an open problem in the literature. which seeks to find a domination-based parameter that has a correlation coefficient of ρ>0.9967 with the total π-electronic energy of lower benzenoid hydrocarbons. We show that the upper dominating number Γ(H) studied in this paper delivers a strong prediction potential.

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Section: Application Of γ In Qspr Modelsmentioning

confidence: 99%

Characterizations of Minimal Dominating Sets in γ-Endowed and Symmetric γ-Endowed Graphs with Applications to Structure-Property Modeling

Hayat,

Sundareswaran,

Shanmugapriya

et al. 2024

Symmetry

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“…Degree-based topological indices that are used in this study presented in Table 1 , which show the spatial arrangement and connectivity of atoms, offer significant novel perspectives on the structural characteristics of sulfonamide drugs that affect their biological behavior 14 . The application of these indices is essential in comprehending the complicated relationships between structure and function, particularly with complex molecular structures 15 . This aids researchers in designing and refining Sulfonamide compounds in a rational way in order to optimize their pharmacological effects 16 .…”

Section: Introductionmentioning

confidence: 99%

A python based algorithmic approach to optimize sulfonamide drugs via mathematical modeling

Ahmed,

Ali,

Zaman

et al. 2024

Sci Rep

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This article explores the structural properties of eleven distinct chemical graphs that represent sulfonamide drugs using topological indices by developing python algorithm. To find significant relationships between the topological characteristics of these networks and the characteristics of the associated sulfonamide drugs. We use quantitative structure-property relationship (QSPR) approaches. In order to model and forecast these correlations and provide insights into the structure-activity relationships that are essential for drug design and optimization, linear regression is a vital tool. A thorough framework for comprehending the molecular characteristics and behavior of sulfonamide drugs is provided by the combination of topological indices, graph theory and statistical models which advances the field of pharmaceutical research and development.

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“…These indices utilize mathematical algorithms based on the structural information encoded in the molecular graphs, offering quantitative insights into the compounds’ topological features and connectivity patterns. Some interesting results on topological indices are characterized in ( Natarajan et al, 2022 ; Zaman and He, 2022 ; Ullah et al, 2023a ; Ullah et al, 2023b ; Yan et al, 2023 ; Zaman et al, 2023 ; Arockiaraj et al, 2024a ; Hayat et al, 2024a ; Arockiaraj et al, 2024b ; Hayat et al, 2024b ; Arockiaraj et al, 2024c ; Chidambaram et al, 2024 ). This numerical representation facilitates the characterization and comparison of different molecular structures, contributing to the understanding of their properties and potential activities, including anti-cancer effects.…”

Section: Introductionmentioning

confidence: 99%

Predictive modeling and regression analysis of diverse sulfonamide compounds employed in cancer therapy

Danish,

Liaquat,

Ashraf

et al. 2024

Front. Chem.

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Topological indices (TIs) have rich applications in various biological contexts, particularly in therapeutic strategies for cancer. Predicting the performance of compounds in the treatment of cancer is one such application, wherein TIs offer insights into the molecular structures and related properties of compounds. By examining, various compounds exhibit different degree-based TIs, analysts can pinpoint the treatments that are most efficient for specific types of cancer. This paper specifically delves into the topological indices (TIs) implementations in forecasting the biological and physical attributes of innovative compounds utilized in addressing cancer through therapeutic interventions. The analysis being conducted to derivatives of sulfonamides, namely, 4-[(2,4-dichlorophenylsulfonamido)methyl]cyclohexanecarboxylic acid (1), ethyl 4-[(naphthalene-2-sulfonamido)methyl]cyclohexanecarboxylate (2), ethyl 4-[(2,5-dichlorophenylsulfonamido)methyl]cyclohexanecarboxylate (3), 4-[(naphthalene-2-sulfonamido)methyl]cyclohexane-1-carboxylic acid (4) and (2S)-3-methyl-2-(naphthalene-1-sulfonamido)-butanoic acid (5), is performed by utilizing edge partitioning for the computation of degree-based graph descriptors. Subsequently, a linear regression-based model is established to forecast characteristics, like, melting point and formula weight in a quantitative structure-property relationship. The outcomes emphasize the effectiveness or capability of topological indices as a valuable asset for inventing and creating of compounds within the realm of cancer therapy.

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Structure-property modeling for thermodynamic properties of benzenoid hydrocarbons by temperature-based topological indices

Cited by 18 publications

References 42 publications

Characterizations of Minimal Dominating Sets in γ-Endowed and Symmetric γ-Endowed Graphs with Applications to Structure-Property Modeling

Characterizations of Minimal Dominating Sets in γ-Endowed and Symmetric γ-Endowed Graphs with Applications to Structure-Property Modeling

A python based algorithmic approach to optimize sulfonamide drugs via mathematical modeling

Predictive modeling and regression analysis of diverse sulfonamide compounds employed in cancer therapy

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